iterations/neb0_image05_iter21_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 02:25:37
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.348 0.537- 43 1.64 39 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 0.327 0.594 0.618- 39 1.62 99 1.64 51 1.65 94 1.69
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 0.814 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.815 0.655 0.651- 92 1.65 97 1.65 82 1.67 62 1.69
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.543 0.218 0.651- 95 1.63 78 1.63 96 1.66 76 1.69
31 0.572 0.516 0.708- 92 1.68 95 1.68 100 1.69 94 1.90
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.303 0.187 0.552- 3 1.64 7 1.66
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.357 0.440 0.596- 10 1.62 7 1.64
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.68
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.377 0.687 0.563- 14 1.62 10 1.65
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.62
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.184 0.865 0.520- 12 1.63 14 1.63
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.925 0.539 0.679- 29 1.67 24 1.69
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.200 0.556- 21 1.64 17 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.58 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.436 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.69
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.148 0.662- 30 1.63 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.834 0.718 0.586- 28 1.65 24 1.67
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.594- 17 1.66 28 1.71
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 0.579 0.654- 24 1.65 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.412 0.606 0.681- 10 1.69 31 1.90
95 0.559 0.347 0.694- 30 1.63 31 1.68
96 0.542 0.270 0.583- 110 0.98 30 1.66
97 0.830 0.780 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.169 0.646 0.627- 114 0.97 10 1.64
100 0.680 0.490 0.764- 115 0.97 31 1.69
101 0.440 0.631 0.773- 116 0.96 117 1.01
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.615 0.228 0.560- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.118 0.614 0.660- 99 0.97
115 0.773 0.526 0.768- 100 0.97
116 0.497 0.611 0.805- 101 0.96
117 0.401 0.651 0.734- 101 1.01
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
0.302532030 0.088033250 0.608728990
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343455940 0.348156420 0.537053240
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.327375530 0.594280850 0.618021390
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343313790 0.839239630 0.539060290
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.813845840 0.121725570 0.616736050
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835523860 0.353063650 0.535958650
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.815000550 0.655459890 0.651372310
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838798260 0.856220700 0.544723450
0.964887300 0.387182310 0.650755100
0.542654690 0.217830090 0.650825310
0.572362990 0.515830950 0.708471070
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302636880 0.187191100 0.552250850
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.357337810 0.439648510 0.595752230
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195844760 0.406818760 0.513840000
0.264636230 0.071637870 0.356300840
0.150881900 0.071844360 0.637373090
0.011309780 0.146078830 0.336132900
0.896365770 0.230749860 0.658231040
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.377081110 0.687474480 0.563196420
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374854220 0.943816970 0.591467660
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184384700 0.865076660 0.519649780
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.925457140 0.539282660 0.679054220
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783812930 0.200273250 0.555957480
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920151060 0.428738160 0.585881940
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703367230 0.436131560 0.514429150
0.756106810 0.098888730 0.359836870
0.667737200 0.097146170 0.651016810
0.505562790 0.187344010 0.337930610
0.392975740 0.148031830 0.662390700
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834034430 0.718346840 0.585537400
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886320360 0.978348790 0.593549220
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690747580 0.907175890 0.519162570
0.773522520 0.623413830 0.359786520
0.664649800 0.578531250 0.653938800
0.517488120 0.682834440 0.334225970
0.412068720 0.605566470 0.680951550
0.558970230 0.347239290 0.694092720
0.541829170 0.269523960 0.583268630
0.829821000 0.779636950 0.698917230
0.121310160 0.365889170 0.673035530
0.168986800 0.645702620 0.626619220
0.679922370 0.490438060 0.764307340
0.439610920 0.631171450 0.772540680
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
0.615023290 0.228070210 0.560028570
0.081428830 0.014736090 0.619012640
0.768058380 0.857719830 0.694938530
0.148504520 0.269115330 0.674618900
0.118137110 0.613750910 0.659820450
0.773034650 0.525535860 0.767730310
0.496590650 0.610676230 0.804882530
0.400567150 0.651339780 0.733588950
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
0.30253203 0.08803325 0.60872899
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34345594 0.34815642 0.53705324
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32737553 0.59428085 0.61802139
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34331379 0.83923963 0.53906029
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81384584 0.12172557 0.61673605
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83552386 0.35306365 0.53595865
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81500055 0.65545989 0.65137231
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83879826 0.85622070 0.54472345
0.96488730 0.38718231 0.65075510
0.54265469 0.21783009 0.65082531
0.57236299 0.51583095 0.70847107
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30263688 0.18719110 0.55225085
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35733781 0.43964851 0.59575223
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19584476 0.40681876 0.51384000
0.26463623 0.07163787 0.35630084
0.15088190 0.07184436 0.63737309
0.01130978 0.14607883 0.33613290
0.89636577 0.23074986 0.65823104
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37708111 0.68747448 0.56319642
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37485422 0.94381697 0.59146766
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18438470 0.86507666 0.51964978
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92545714 0.53928266 0.67905422
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78381293 0.20027325 0.55595748
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92015106 0.42873816 0.58588194
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70336723 0.43613156 0.51442915
0.75610681 0.09888873 0.35983687
0.66773720 0.09714617 0.65101681
0.50556279 0.18734401 0.33793061
0.39297574 0.14803183 0.66239070
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83403443 0.71834684 0.58553740
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88632036 0.97834879 0.59354922
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69074758 0.90717589 0.51916257
0.77352252 0.62341383 0.35978652
0.66464980 0.57853125 0.65393880
0.51748812 0.68283444 0.33422597
0.41206872 0.60556647 0.68095155
0.55897023 0.34723929 0.69409272
0.54182917 0.26952396 0.58326863
0.82982100 0.77963695 0.69891723
0.12131016 0.36588917 0.67303553
0.16898680 0.64570262 0.62661922
0.67992237 0.49043806 0.76430734
0.43961092 0.63117145 0.77254068
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
0.61502329 0.22807021 0.56002857
0.08142883 0.01473609 0.61901264
0.76805838 0.85771983 0.69493853
0.14850452 0.26911533 0.67461890
0.11813711 0.61375091 0.65982045
0.77303465 0.52553586 0.76773031
0.49659065 0.61067623 0.80488253
0.40056715 0.65133978 0.73358895
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.94796891 0.85782416 14.26110798
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34674459 3.39254757 12.58191145
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.19005192 5.79086277 14.47880736
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34535943 8.17781951 12.62893197
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.93037430 1.18613291 14.44869482
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14161186 3.44036519 12.55626775
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.94162616 6.38701092 15.26014204
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17351866 8.34328849 12.76160668
9.40217062 3.77282833 15.24568224
5.28780095 2.12260610 15.24732710
5.57728813 5.02642184 16.59783352
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94899060 1.82404998 12.93795619
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.48201397 4.28407577 13.95709260
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90837401 3.96417218 12.03807909
2.57870011 0.69806233 8.34730206
1.47024152 0.70007443 14.93217279
0.11020612 1.42343886 7.87481402
8.73447490 2.24850048 15.42082617
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.67439900 6.69897132 13.19438550
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65269947 9.19685458 13.85671507
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79670352 8.42958380 12.17418876
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.01795052 5.25494281 15.90866497
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63772401 1.95152664 13.02479394
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96624638 4.17776183 13.72585461
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85383537 4.24980548 12.05188151
7.36774671 0.96360343 8.43014304
6.50664495 0.94662337 15.25181350
4.92636561 1.82553998 7.91693019
3.82928136 1.44246952 15.51827735
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.12709838 6.99980148 13.71778284
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63658921 9.53334368 13.90548119
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73086546 8.83981217 12.16277456
7.53745096 6.07474385 8.42896346
6.47656034 5.63739363 15.32026895
5.04256984 6.65375729 7.83013907
4.01532947 5.90083346 15.95311501
5.44678479 3.38361076 16.26098213
5.27975682 2.62632771 13.66463082
8.08604137 7.59703192 16.37400921
1.18208502 3.56534116 15.76766103
1.64666145 6.29193295 14.68023457
6.62538115 4.77898540 17.90594778
4.28370948 6.15033658 18.09883584
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
5.99298375 2.22238911 13.12017013
0.79346858 0.14359318 14.50203005
7.48420663 8.35789649 16.28079750
1.44707556 2.62234589 15.80475571
1.15116580 5.98058527 15.45806236
7.53269700 5.12098959 17.98614003
4.83893820 5.95062460 18.85653035
3.90325449 6.34686325 17.18628717
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1360 (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) : 0.4231867E+04 (-0.2385403E+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 = 46001.90742539
-Hartree energ DENC = -76122.07506333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62912859
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01875853
eigenvalues EBANDS = -1920.67300210
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.86716348 eV
energy without entropy = 4231.84840495 energy(sigma->0) = 4231.86091064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4656818E+04 (-0.4560817E+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 = 46001.90742539
-Hartree energ DENC = -76122.07506333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62912859
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00884827
eigenvalues EBANDS = -6577.48066020
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.95040488 eV
energy without entropy = -424.95925315 energy(sigma->0) = -424.95335430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5155675E+03 (-0.5132574E+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 = 46001.90742539
-Hartree energ DENC = -76122.07506333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62912859
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02457281
eigenvalues EBANDS = -7093.06385770
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.51787784 eV
energy without entropy = -940.54245065 energy(sigma->0) = -940.52606878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1242254E+02 (-0.1237451E+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 = 46001.90742539
-Hartree energ DENC = -76122.07506333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62912859
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02455704
eigenvalues EBANDS = -7105.48637954
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.94041546 eV
energy without entropy = -952.96497249 energy(sigma->0) = -952.94860113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4097737E+00 (-0.4092125E+00)
number of electron 560.0000106 magnetization
augmentation part 51.8996863 magnetization
Broyden mixing:
rms(total) = 0.80849E+01 rms(broyden)= 0.80793E+01
rms(prec ) = 0.83984E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46001.90742539
-Hartree energ DENC = -76122.07506333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62912859
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02457211
eigenvalues EBANDS = -7105.89616834
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.35018917 eV
energy without entropy = -953.37476128 energy(sigma->0) = -953.35837987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080415E+03 (-0.4709451E+02)
number of electron 560.0000088 magnetization
augmentation part 42.2201475 magnetization
Broyden mixing:
rms(total) = 0.37422E+01 rms(broyden)= 0.37398E+01
rms(prec ) = 0.37748E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1284
1.1284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46001.90742539
-Hartree energ DENC = -77435.26489740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.39609456
PAW double counting = 45667.81389407 -45271.13113572
entropy T*S EENTRO = 0.02349459
eigenvalues EBANDS = -5744.77071864
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.30867217 eV
energy without entropy = -845.33216676 energy(sigma->0) = -845.31650370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4061326E+00 (-0.1437104E+01)
number of electron 560.0000089 magnetization
augmentation part 41.5533630 magnetization
Broyden mixing:
rms(total) = 0.14540E+01 rms(broyden)= 0.14538E+01
rms(prec ) = 0.14825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
1.2704 1.2704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46001.90742539
-Hartree energ DENC = -77647.48663225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.18713104
PAW double counting = 64937.27379186 -64540.20724205
entropy T*S EENTRO = 0.02892062
eigenvalues EBANDS = -5543.32310516
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.90253957 eV
energy without entropy = -844.93146018 energy(sigma->0) = -844.91217977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3529385E+00 (-0.9441739E-01)
number of electron 560.0000088 magnetization
augmentation part 41.7625030 magnetization
Broyden mixing:
rms(total) = 0.60412E+00 rms(broyden)= 0.60405E+00
rms(prec ) = 0.62507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5474
1.0828 1.0828 2.4765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46001.90742539
-Hartree energ DENC = -77752.92643081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.07786512
PAW double counting = 74682.07176803 -74285.05775574
entropy T*S EENTRO = 0.08421852
eigenvalues EBANDS = -5441.42386259
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.54960108 eV
energy without entropy = -844.63381961 energy(sigma->0) = -844.57767392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3786
total energy-change (2. order) : 0.1680081E-01 (-0.3038370E-01)
number of electron 560.0000088 magnetization
augmentation part 41.7017130 magnetization
Broyden mixing:
rms(total) = 0.15791E+00 rms(broyden)= 0.15733E+00
rms(prec ) = 0.17258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3247
2.5121 1.0978 1.0978 0.5910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46001.90742539
-Hartree energ DENC = -77894.79275749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.81735825
PAW double counting = 82272.44223904 -81875.99154868
entropy T*S EENTRO = 0.07537850
eigenvalues EBANDS = -5304.70806627
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.53280027 eV
energy without entropy = -844.60817877 energy(sigma->0) = -844.55792644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4029702E-01 (-0.2018607E-01)
number of electron 560.0000089 magnetization
augmentation part 41.6663725 magnetization
Broyden mixing:
rms(total) = 0.12888E+00 rms(broyden)= 0.12878E+00
rms(prec ) = 0.14199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
2.5245 1.1039 1.1039 0.6105 0.6105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46001.90742539
-Hartree energ DENC = -77909.90444003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.27682317
PAW double counting = 82282.09952154 -81885.65878715
entropy T*S EENTRO = 0.08701301
eigenvalues EBANDS = -5290.01723018
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.49250325 eV
energy without entropy = -844.57951627 energy(sigma->0) = -844.52150759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.2248219E-01 (-0.6435315E-02)
number of electron 560.0000087 magnetization
augmentation part 41.6642994 magnetization
Broyden mixing:
rms(total) = 0.11161E+00 rms(broyden)= 0.11142E+00
rms(prec ) = 0.12505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1425
2.5337 1.1156 1.1156 0.8386 0.8386 0.4130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46001.90742539
-Hartree energ DENC = -77917.94665163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.36646867
PAW double counting = 82194.22030691 -81797.73424017
entropy T*S EENTRO = 0.11224270
eigenvalues EBANDS = -5282.11274392
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.47002106 eV
energy without entropy = -844.58226376 energy(sigma->0) = -844.50743529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.2645449E-01 (-0.5466577E-02)
number of electron 560.0000089 magnetization
augmentation part 41.6652917 magnetization
Broyden mixing:
rms(total) = 0.54209E-01 rms(broyden)= 0.53740E-01
rms(prec ) = 0.67155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1326
2.5486 1.3198 1.0558 0.8841 0.8783 0.8783 0.3637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46001.90742539
-Hartree energ DENC = -77924.54970473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46030951
PAW double counting = 82040.53552546 -81643.99519527
entropy T*S EENTRO = 0.12741607
eigenvalues EBANDS = -5275.64651399
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.44356657 eV
energy without entropy = -844.57098264 energy(sigma->0) = -844.48603859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.7674558E-03 (-0.3752070E-02)
number of electron 560.0000086 magnetization
augmentation part 41.6628562 magnetization
Broyden mixing:
rms(total) = 0.63719E-01 rms(broyden)= 0.63344E-01
rms(prec ) = 0.77462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0831
2.5377 1.6081 1.0206 1.0206 0.8663 0.8663 0.4567 0.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46001.90742539
-Hartree energ DENC = -77938.25483916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.61622995
PAW double counting = 81885.28111454 -81488.70472606
entropy T*S EENTRO = 0.13520339
eigenvalues EBANDS = -5262.14191307
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.44433403 eV
energy without entropy = -844.57953741 energy(sigma->0) = -844.48940182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.6502576E-02 (-0.2179817E-02)
number of electron 560.0000088 magnetization
augmentation part 41.6602164 magnetization
Broyden mixing:
rms(total) = 0.33538E-01 rms(broyden)= 0.33103E-01
rms(prec ) = 0.46423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1203
2.5542 1.9200 1.1083 1.1083 1.0307 0.8362 0.8362 0.4137 0.2754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46001.90742539
-Hartree energ DENC = -77946.00199011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.70737861
PAW double counting = 81749.38080597 -81352.77987970
entropy T*S EENTRO = 0.13791352
eigenvalues EBANDS = -5254.50665613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.43783145 eV
energy without entropy = -844.57574497 energy(sigma->0) = -844.48380262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.5329067E-03 (-0.3365403E-02)
number of electron 560.0000087 magnetization
augmentation part 41.6608887 magnetization
Broyden mixing:
rms(total) = 0.55973E-01 rms(broyden)= 0.55573E-01
rms(prec ) = 0.69934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1005
2.5427 2.3653 0.9959 0.9959 1.0506 1.0506 0.6758 0.6758 0.3897 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46001.90742539
-Hartree energ DENC = -77960.61550311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.80197847
PAW double counting = 81596.06778898 -81199.42009345
entropy T*S EENTRO = 0.14059856
eigenvalues EBANDS = -5240.03666437
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.43729854 eV
energy without entropy = -844.57789710 energy(sigma->0) = -844.48416473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3583331E-02 (-0.1199043E-02)
number of electron 560.0000088 magnetization
augmentation part 41.6597309 magnetization
Broyden mixing:
rms(total) = 0.25806E-01 rms(broyden)= 0.25077E-01
rms(prec ) = 0.32748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0898
2.5782 2.5782 0.9394 0.9394 1.0738 1.0738 0.8848 0.8848 0.4577 0.3221
0.2556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46001.90742539
-Hartree energ DENC = -77969.98205353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86776184
PAW double counting = 81518.56089696 -81121.89613002
entropy T*S EENTRO = 0.14581956
eigenvalues EBANDS = -5230.75460640
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.43371521 eV
energy without entropy = -844.57953477 energy(sigma->0) = -844.48232173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.9159231E-03 (-0.7956944E-03)
number of electron 560.0000088 magnetization
augmentation part 41.6596431 magnetization
Broyden mixing:
rms(total) = 0.15078E-01 rms(broyden)= 0.14940E-01
rms(prec ) = 0.20883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0955
2.6999 2.5611 1.1499 1.1499 1.0723 1.0723 0.8943 0.8943 0.5603 0.4971
0.3354 0.2587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46001.90742539
-Hartree energ DENC = -77976.73929596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.89164726
PAW double counting = 81489.62371266 -81092.94433674
entropy T*S EENTRO = 0.14465135
eigenvalues EBANDS = -5224.03560609
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.43463114 eV
energy without entropy = -844.57928249 energy(sigma->0) = -844.48284825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1549736E-02 (-0.2438420E-03)
number of electron 560.0000088 magnetization
augmentation part 41.6608772 magnetization
Broyden mixing:
rms(total) = 0.13432E-01 rms(broyden)= 0.13408E-01
rms(prec ) = 0.17481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1188
3.0013 2.5692 1.7752 0.9416 0.9416 1.0156 1.0156 0.8579 0.8579 0.4879
0.4879 0.3347 0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46001.90742539
-Hartree energ DENC = -77983.12038876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.90852192
PAW double counting = 81499.57810044 -81102.89256266
entropy T*S EENTRO = 0.14547253
eigenvalues EBANDS = -5217.67992072
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.43618087 eV
energy without entropy = -844.58165340 energy(sigma->0) = -844.48467171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.2624591E-02 (-0.1210317E-03)
number of electron 560.0000088 magnetization
augmentation part 41.6613981 magnetization
Broyden mixing:
rms(total) = 0.86415E-02 rms(broyden)= 0.86212E-02
rms(prec ) = 0.11518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1605
3.4795 2.5641 1.8999 0.9351 0.9351 1.0440 1.0440 1.0102 1.0102 0.7728
0.4801 0.4801 0.3350 0.2576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46001.90742539
-Hartree energ DENC = -77990.65270194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.92704148
PAW double counting = 81513.88470673 -81117.19562249
entropy T*S EENTRO = 0.14663459
eigenvalues EBANDS = -5210.17346021
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.43880546 eV
energy without entropy = -844.58544006 energy(sigma->0) = -844.48768366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2556927E-02 (-0.7541742E-04)
number of electron 560.0000088 magnetization
augmentation part 41.6598973 magnetization
Broyden mixing:
rms(total) = 0.81945E-02 rms(broyden)= 0.81877E-02
rms(prec ) = 0.10412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2102
4.0498 2.6117 2.0792 1.4545 0.9455 0.9455 1.1096 1.1096 0.8112 0.8112
0.6723 0.4799 0.4799 0.3351 0.2576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46001.90742539
-Hartree energ DENC = -77995.98469959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95127641
PAW double counting = 81524.27921272 -81127.59191730
entropy T*S EENTRO = 0.14735513
eigenvalues EBANDS = -5204.86718614
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.44136239 eV
energy without entropy = -844.58871752 energy(sigma->0) = -844.49048077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2412055E-02 (-0.4590102E-04)
number of electron 560.0000088 magnetization
augmentation part 41.6592581 magnetization
Broyden mixing:
rms(total) = 0.31683E-02 rms(broyden)= 0.30726E-02
rms(prec ) = 0.43587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2657
4.8536 2.7660 2.4622 1.4395 0.9452 0.9452 1.0662 1.0662 0.9119 0.9119
0.6643 0.6643 0.4806 0.4806 0.3352 0.2576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46001.90742539
-Hartree energ DENC = -77999.95262088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.96043160
PAW double counting = 81544.28762656 -81147.60390544
entropy T*S EENTRO = 0.14787743
eigenvalues EBANDS = -5200.90778010
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.44377444 eV
energy without entropy = -844.59165187 energy(sigma->0) = -844.49306692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1375753E-02 (-0.2823464E-04)
number of electron 560.0000088 magnetization
augmentation part 41.6590623 magnetization
Broyden mixing:
rms(total) = 0.63321E-02 rms(broyden)= 0.63053E-02
rms(prec ) = 0.74319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2529
5.0796 2.8406 2.5061 1.3632 0.9232 0.9232 1.0526 1.0526 1.0449 1.0449
0.7053 0.7053 0.4932 0.4932 0.4785 0.3350 0.2576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46001.90742539
-Hartree energ DENC = -78002.10455055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.96222045
PAW double counting = 81557.69866722 -81161.01718230
entropy T*S EENTRO = 0.14799755
eigenvalues EBANDS = -5198.75689894
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.44515020 eV
energy without entropy = -844.59314775 energy(sigma->0) = -844.49448271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2886
total energy-change (2. order) :-0.4317714E-03 (-0.1036672E-04)
number of electron 560.0000088 magnetization
augmentation part 41.6591766 magnetization
Broyden mixing:
rms(total) = 0.39677E-02 rms(broyden)= 0.39626E-02
rms(prec ) = 0.44473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
5.5721 2.7040 2.4462 1.5229 1.5229 0.9510 0.9510 1.0846 1.0846 0.8697
0.8697 0.6494 0.6494 0.6227 0.4801 0.4801 0.3351 0.2576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46001.90742539
-Hartree energ DENC = -78002.67522259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.96108029
PAW double counting = 81559.04618296 -81162.36485791
entropy T*S EENTRO = 0.14787381
eigenvalues EBANDS = -5198.18523491
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.44558197 eV
energy without entropy = -844.59345578 energy(sigma->0) = -844.49487324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.5530075E-03 (-0.3166192E-04)
number of electron 560.0000088 magnetization
augmentation part 41.6595989 magnetization
Broyden mixing:
rms(total) = 0.62822E-02 rms(broyden)= 0.62211E-02
rms(prec ) = 0.77537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3181
6.3035 2.6915 2.4836 2.0969 0.9286 0.9286 1.2439 1.0868 1.0868 1.0015
1.0015 0.7468 0.7468 0.2576 0.3351 0.6017 0.4799 0.4799 0.5432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46001.90742539
-Hartree energ DENC = -78003.23651626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95937429
PAW double counting = 81553.38693897 -81156.70417977
entropy T*S EENTRO = 0.14735641
eigenvalues EBANDS = -5197.62370500
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.44613498 eV
energy without entropy = -844.59349139 energy(sigma->0) = -844.49525378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1734558E-03 (-0.1086133E-04)
number of electron 560.0000088 magnetization
augmentation part 41.6595451 magnetization
Broyden mixing:
rms(total) = 0.26971E-02 rms(broyden)= 0.26870E-02
rms(prec ) = 0.31572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3559
6.8012 2.7031 2.7031 2.4905 1.4607 0.9215 0.9215 0.9875 0.9875 1.0720
1.0720 0.7518 0.7518 0.7778 0.6623 0.2576 0.3351 0.4807 0.4807 0.5000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46001.90742539
-Hartree energ DENC = -78003.64632044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95953447
PAW double counting = 81553.73497017 -81157.05272323
entropy T*S EENTRO = 0.14751822
eigenvalues EBANDS = -5197.21388401
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.44630843 eV
energy without entropy = -844.59382665 energy(sigma->0) = -844.49548117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1537741E-03 (-0.1736508E-05)
number of electron 560.0000088 magnetization
augmentation part 41.6595728 magnetization
Broyden mixing:
rms(total) = 0.15236E-02 rms(broyden)= 0.15160E-02
rms(prec ) = 0.17843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3997
7.4322 3.3438 2.4957 2.4957 1.2635 1.2635 0.9278 0.9278 1.0827 1.0827
0.9967 0.9967 0.8733 0.7684 0.7684 0.2576 0.3351 0.6105 0.4807 0.4807
0.5104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46001.90742539
-Hartree energ DENC = -78003.80679192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95891924
PAW double counting = 81552.97389140 -81156.29179045
entropy T*S EENTRO = 0.14751596
eigenvalues EBANDS = -5197.05280282
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.44646221 eV
energy without entropy = -844.59397816 energy(sigma->0) = -844.49563419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.8709159E-04 (-0.1586594E-05)
number of electron 560.0000088 magnetization
augmentation part 41.6594560 magnetization
Broyden mixing:
rms(total) = 0.43864E-03 rms(broyden)= 0.39924E-03
rms(prec ) = 0.50582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4126
7.5688 3.3687 2.5877 2.3422 1.8925 0.9235 0.9235 1.0211 1.0211 1.1550
1.1550 1.0300 0.9359 0.9359 0.7710 0.7710 0.2576 0.3351 0.6113 0.4803
0.4803 0.5084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46001.90742539
-Hartree energ DENC = -78003.88937570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95971190
PAW double counting = 81553.66595108 -81156.98423938
entropy T*S EENTRO = 0.14753671
eigenvalues EBANDS = -5196.97073029
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.44654930 eV
energy without entropy = -844.59408600 energy(sigma->0) = -844.49572820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3227905E-04 (-0.4052154E-06)
number of electron 560.0000088 magnetization
augmentation part 41.6594133 magnetization
Broyden mixing:
rms(total) = 0.18940E-03 rms(broyden)= 0.18910E-03
rms(prec ) = 0.23894E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4400
7.7879 3.7828 2.4769 2.4769 2.3734 1.0760 1.0760 0.9252 0.9252 1.0978
1.0978 0.9983 0.9983 0.9113 0.9113 0.7664 0.7664 0.2576 0.3351 0.6088
0.4804 0.4804 0.5090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46001.90742539
-Hartree energ DENC = -78003.88343391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.96021265
PAW double counting = 81553.86612329 -81157.18427219
entropy T*S EENTRO = 0.14747276
eigenvalues EBANDS = -5196.97728057
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.44658158 eV
energy without entropy = -844.59405434 energy(sigma->0) = -844.49573917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1721905E-04 (-0.1957770E-06)
number of electron 560.0000088 magnetization
augmentation part 41.6594060 magnetization
Broyden mixing:
rms(total) = 0.19299E-03 rms(broyden)= 0.19214E-03
rms(prec ) = 0.22984E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4668
7.9362 4.0545 2.6611 2.6611 1.9865 1.4260 1.4260 0.9250 0.9250 1.0663
1.0663 1.0404 1.0263 1.0263 0.7662 0.7662 0.8864 0.8864 0.2576 0.3351
0.6088 0.4804 0.4804 0.5087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46001.90742539
-Hartree energ DENC = -78003.87503396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.96004961
PAW double counting = 81553.70649759 -81157.02457210
entropy T*S EENTRO = 0.14744291
eigenvalues EBANDS = -5196.98557922
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.44659880 eV
energy without entropy = -844.59404171 energy(sigma->0) = -844.49574643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4924565E-05 (-0.1311701E-06)
number of electron 560.0000088 magnetization
augmentation part 41.6594060 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46001.90742539
-Hartree energ DENC = -78003.86788390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95978898
PAW double counting = 81553.41175946 -81156.72972641
entropy T*S EENTRO = 0.14740832
eigenvalues EBANDS = -5196.99254656
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.44660372 eV
energy without entropy = -844.59401204 energy(sigma->0) = -844.49573983
--------------------------------------------------------------------------------------------------------
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 -90.1073 2 -90.1156 3 -90.1427 4 -89.9087 5 -89.9611
6 -90.1013 7 -90.3239 8 -90.0311 9 -90.0616 10 -89.9565
11 -89.9074 12 -90.2441 13 -90.0986 14 -90.1180 15 -90.2347
16 -90.0764 17 -91.0271 18 -89.9121 19 -90.1895 20 -90.0680
21 -90.3056 22 -90.0193 23 -89.9905 24 -90.5991 25 -89.9126
26 -90.3604 27 -90.0785 28 -91.0364 29 -90.6811 30 -90.5345
31 -91.1430 32 -75.4618 33 -76.1135 34 -75.9871 35 -76.0616
36 -76.4532 37 -75.9554 38 -75.9773 39 -75.6132 40 -75.9800
41 -76.0783 42 -76.0001 43 -75.7046 44 -75.9802 45 -76.2651
46 -75.9565 47 -76.6157 48 -75.4430 49 -75.9093 50 -75.9378
51 -75.9266 52 -76.4366 53 -76.0503 54 -75.9980 55 -76.1208
56 -75.9863 57 -76.1297 58 -75.9953 59 -76.1744 60 -75.9288
61 -75.8942 62 -76.4239 63 -75.4499 64 -76.2870 65 -75.9476
66 -76.7686 67 -76.4851 68 -76.2169 69 -75.9402 70 -76.4530
71 -75.9984 72 -76.2196 73 -75.9918 74 -76.3717 75 -76.0267
76 -76.5775 77 -76.0728 78 -76.1743 79 -75.4464 80 -75.8861
81 -75.9223 82 -76.3546 83 -76.4879 84 -76.0086 85 -75.9750
86 -76.7866 87 -76.0069 88 -76.3444 89 -76.0035 90 -76.2842
91 -75.9472 92 -76.0225 93 -75.9647 94 -76.0005 95 -76.1212
96 -76.2865 97 -76.1868 98 -76.2330 99 -75.7879 100 -75.9989
101 -76.1041 102 -38.9401 103 -40.6809 104 -38.9522 105 -40.6568
106 -38.9224 107 -40.7076 108 -38.9389 109 -40.7112 110 -40.2329
111 -40.2601 112 -40.4204 113 -40.1026 114 -39.9071 115 -40.2772
116 -40.6729 117 -39.6703
E-fermi : -2.2945 XC(G=0): -6.1411 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2445 2.00000
2 -21.6901 2.00000
3 -21.6317 2.00000
4 -21.5229 2.00000
5 -21.5005 2.00000
6 -21.4171 2.00000
7 -21.3767 2.00000
8 -21.3347 2.00000
9 -21.2992 2.00000
10 -21.2757 2.00000
11 -21.2716 2.00000
12 -21.2510 2.00000
13 -21.2228 2.00000
14 -21.0934 2.00000
15 -21.0926 2.00000
16 -20.9711 2.00000
17 -20.9311 2.00000
18 -20.9146 2.00000
19 -20.8495 2.00000
20 -20.8190 2.00000
21 -20.7690 2.00000
22 -20.7596 2.00000
23 -20.7357 2.00000
24 -20.7037 2.00000
25 -20.5940 2.00000
26 -20.5092 2.00000
27 -20.4791 2.00000
28 -20.4518 2.00000
29 -20.3969 2.00000
30 -20.3599 2.00000
31 -20.3269 2.00000
32 -20.2964 2.00000
33 -20.2728 2.00000
34 -20.2357 2.00000
35 -20.1878 2.00000
36 -20.1285 2.00000
37 -20.1056 2.00000
38 -20.1028 2.00000
39 -20.0466 2.00000
40 -20.0420 2.00000
41 -19.9933 2.00000
42 -19.9669 2.00000
43 -19.9082 2.00000
44 -19.8955 2.00000
45 -19.8635 2.00000
46 -19.8356 2.00000
47 -19.8020 2.00000
48 -19.7913 2.00000
49 -19.7487 2.00000
50 -19.7442 2.00000
51 -19.7254 2.00000
52 -19.7065 2.00000
53 -19.6808 2.00000
54 -19.6790 2.00000
55 -19.6654 2.00000
56 -19.6613 2.00000
57 -19.6550 2.00000
58 -19.6358 2.00000
59 -19.6277 2.00000
60 -19.6224 2.00000
61 -19.6119 2.00000
62 -19.6082 2.00000
63 -19.5947 2.00000
64 -19.5778 2.00000
65 -19.5565 2.00000
66 -19.5446 2.00000
67 -19.5391 2.00000
68 -19.5319 2.00000
69 -19.4225 2.00000
70 -19.0896 2.00000
71 -11.5419 2.00000
72 -11.1439 2.00000
73 -11.0673 2.00000
74 -11.0002 2.00000
75 -10.7607 2.00000
76 -10.7551 2.00000
77 -10.7237 2.00000
78 -10.7014 2.00000
79 -10.6638 2.00000
80 -10.6188 2.00000
81 -10.4522 2.00000
82 -10.3342 2.00000
83 -9.9540 2.00000
84 -9.9379 2.00000
85 -9.8756 2.00000
86 -9.7997 2.00000
87 -9.7814 2.00000
88 -9.7474 2.00000
89 -9.6857 2.00000
90 -9.6509 2.00000
91 -9.5520 2.00000
92 -9.4965 2.00000
93 -9.3150 2.00000
94 -8.9601 2.00000
95 -8.8945 2.00000
96 -8.8819 2.00000
97 -8.7845 2.00000
98 -8.7429 2.00000
99 -8.7150 2.00000
100 -8.6477 2.00000
101 -8.5684 2.00000
102 -8.5192 2.00000
103 -8.4886 2.00000
104 -8.3723 2.00000
105 -8.3288 2.00000
106 -8.2832 2.00000
107 -8.2099 2.00000
108 -8.0976 2.00000
109 -8.0214 2.00000
110 -8.0029 2.00000
111 -8.0019 2.00000
112 -7.9756 2.00000
113 -7.9505 2.00000
114 -7.9082 2.00000
115 -7.8671 2.00000
116 -7.8346 2.00000
117 -7.8179 2.00000
118 -7.8004 2.00000
119 -7.7742 2.00000
120 -7.7322 2.00000
121 -7.7130 2.00000
122 -7.6881 2.00000
123 -7.6490 2.00000
124 -7.6239 2.00000
125 -7.6018 2.00000
126 -7.5402 2.00000
127 -7.5324 2.00000
128 -7.5042 2.00000
129 -7.4782 2.00000
130 -7.4596 2.00000
131 -7.4018 2.00000
132 -7.3629 2.00000
133 -7.3335 2.00000
134 -7.3224 2.00000
135 -7.2539 2.00000
136 -7.2114 2.00000
137 -7.1758 2.00000
138 -7.0292 2.00000
139 -6.9300 2.00000
140 -6.8771 2.00000
141 -6.7537 2.00000
142 -6.4168 2.00000
143 -6.0591 2.00000
144 -5.8299 2.00000
145 -5.7237 2.00000
146 -5.6669 2.00000
147 -5.6457 2.00000
148 -5.5744 2.00000
149 -5.5256 2.00000
150 -5.4875 2.00000
151 -5.4398 2.00000
152 -5.4177 2.00000
153 -5.3826 2.00000
154 -5.3394 2.00000
155 -5.3254 2.00000
156 -5.3073 2.00000
157 -5.2896 2.00000
158 -5.2729 2.00000
159 -5.2648 2.00000
160 -5.2337 2.00000
161 -5.2074 2.00000
162 -5.1756 2.00000
163 -5.1486 2.00000
164 -5.1156 2.00000
165 -5.1086 2.00000
166 -5.0810 2.00000
167 -5.0285 2.00000
168 -4.9602 2.00000
169 -4.9488 2.00000
170 -4.9191 2.00000
171 -4.8926 2.00000
172 -4.8771 2.00000
173 -4.8572 2.00000
174 -4.8329 2.00000
175 -4.8137 2.00000
176 -4.8051 2.00000
177 -4.7531 2.00000
178 -4.7331 2.00000
179 -4.7142 2.00000
180 -4.6781 2.00000
181 -4.6671 2.00000
182 -4.6531 2.00000
183 -4.6442 2.00000
184 -4.5889 2.00000
185 -4.5655 2.00000
186 -4.5509 2.00000
187 -4.5448 2.00000
188 -4.5327 2.00000
189 -4.5147 2.00000
190 -4.5055 2.00000
191 -4.4622 2.00000
192 -4.4380 2.00000
193 -4.4087 2.00000
194 -4.3958 2.00000
195 -4.3792 2.00000
196 -4.3427 2.00000
197 -4.3317 2.00000
198 -4.3112 2.00000
199 -4.2965 2.00000
200 -4.2515 2.00000
201 -4.2263 2.00000
202 -4.2148 2.00000
203 -4.1651 2.00000
204 -4.1564 2.00000
205 -4.1425 2.00000
206 -4.1159 2.00000
207 -4.1027 2.00000
208 -4.0894 2.00000
209 -4.0758 2.00000
210 -4.0482 2.00000
211 -4.0259 2.00000
212 -4.0106 2.00000
213 -3.9869 2.00000
214 -3.9425 2.00000
215 -3.9092 2.00000
216 -3.8773 2.00000
217 -3.8657 2.00000
218 -3.8314 2.00000
219 -3.7991 2.00000
220 -3.7769 2.00000
221 -3.7704 2.00000
222 -3.7487 2.00000
223 -3.7346 2.00000
224 -3.6840 2.00000
225 -3.6642 2.00000
226 -3.6565 2.00000
227 -3.6181 2.00000
228 -3.6116 2.00000
229 -3.5852 2.00000
230 -3.5811 2.00000
231 -3.5634 2.00000
232 -3.5506 2.00000
233 -3.5465 2.00000
234 -3.5215 2.00000
235 -3.4678 2.00000
236 -3.4463 2.00000
237 -3.4129 2.00000
238 -3.3997 2.00000
239 -3.3918 2.00000
240 -3.3615 2.00000
241 -3.3559 2.00000
242 -3.3374 2.00000
243 -3.2960 2.00000
244 -3.2789 2.00000
245 -3.2571 2.00000
246 -3.2328 2.00000
247 -3.1869 2.00000
248 -3.1788 2.00000
249 -3.1571 2.00000
250 -3.1379 2.00000
251 -3.1243 2.00000
252 -3.1097 2.00000
253 -3.1091 2.00000
254 -3.0702 2.00000
255 -3.0277 2.00000
256 -2.9878 2.00001
257 -2.9823 2.00001
258 -2.9716 2.00002
259 -2.9540 2.00003
260 -2.9458 2.00004
261 -2.9359 2.00006
262 -2.9258 2.00008
263 -2.8806 2.00027
264 -2.8785 2.00029
265 -2.8547 2.00055
266 -2.8473 2.00066
267 -2.7812 2.00310
268 -2.7336 2.00809
269 -2.6944 2.01601
270 -2.6609 2.02649
271 -2.6340 2.03732
272 -2.5635 2.06715
273 -2.5359 2.07082
274 -2.5266 2.06951
275 -2.5081 2.06163
276 -2.4909 2.04630
277 -2.4485 1.96394
278 -2.4358 1.92431
279 -2.3938 1.73614
280 -2.3841 1.68052
281 2.4572 -0.00000
282 3.1179 0.00000
283 3.2917 0.00000
284 3.7868 0.00000
285 4.2828 0.00000
286 4.3992 0.00000
287 4.4202 0.00000
288 4.4437 0.00000
289 4.6035 0.00000
290 4.6512 0.00000
291 4.8242 0.00000
292 4.9785 0.00000
293 5.1199 0.00000
294 5.1967 0.00000
295 5.2644 0.00000
296 5.3372 0.00000
297 5.3669 0.00000
298 5.4267 0.00000
299 5.4577 0.00000
300 5.4729 0.00000
301 5.5207 0.00000
302 5.5981 0.00000
303 5.7078 0.00000
304 5.7692 0.00000
305 5.8155 0.00000
306 5.8265 0.00000
307 5.9599 0.00000
308 6.0133 0.00000
309 6.0754 0.00000
310 6.1060 0.00000
311 6.2064 0.00000
312 6.2516 0.00000
313 6.2599 0.00000
314 6.2926 0.00000
315 6.3612 0.00000
316 6.3936 0.00000
317 6.4521 0.00000
318 6.4632 0.00000
319 6.4807 0.00000
320 6.5243 0.00000
321 6.5906 0.00000
322 6.6075 0.00000
323 6.6328 0.00000
324 6.6426 0.00000
325 6.6860 0.00000
326 6.7088 0.00000
327 6.7488 0.00000
328 6.7996 0.00000
329 6.8154 0.00000
330 6.8453 0.00000
331 6.8869 0.00000
332 6.9106 0.00000
333 6.9283 0.00000
334 6.9770 0.00000
335 6.9993 0.00000
336 7.0240 0.00000
337 7.0441 0.00000
338 7.0668 0.00000
339 7.1253 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2276 2.00000
2 -21.7283 2.00000
3 -21.5923 2.00000
4 -21.5294 2.00000
5 -21.4508 2.00000
6 -21.4438 2.00000
7 -21.4319 2.00000
8 -21.3569 2.00000
9 -21.2772 2.00000
10 -21.2446 2.00000
11 -21.2231 2.00000
12 -21.2194 2.00000
13 -21.1791 2.00000
14 -21.1571 2.00000
15 -21.1293 2.00000
16 -21.1184 2.00000
17 -21.0260 2.00000
18 -20.9883 2.00000
19 -20.8388 2.00000
20 -20.7623 2.00000
21 -20.7594 2.00000
22 -20.7264 2.00000
23 -20.6641 2.00000
24 -20.5841 2.00000
25 -20.5430 2.00000
26 -20.4947 2.00000
27 -20.4856 2.00000
28 -20.4562 2.00000
29 -20.4291 2.00000
30 -20.4059 2.00000
31 -20.3554 2.00000
32 -20.2753 2.00000
33 -20.2465 2.00000
34 -20.1769 2.00000
35 -20.1643 2.00000
36 -20.1523 2.00000
37 -20.1417 2.00000
38 -20.0615 2.00000
39 -20.0419 2.00000
40 -20.0328 2.00000
41 -19.9767 2.00000
42 -19.9340 2.00000
43 -19.8975 2.00000
44 -19.8727 2.00000
45 -19.8533 2.00000
46 -19.8346 2.00000
47 -19.8249 2.00000
48 -19.8079 2.00000
49 -19.7810 2.00000
50 -19.7621 2.00000
51 -19.7216 2.00000
52 -19.7160 2.00000
53 -19.7011 2.00000
54 -19.6804 2.00000
55 -19.6666 2.00000
56 -19.6626 2.00000
57 -19.6552 2.00000
58 -19.6429 2.00000
59 -19.6397 2.00000
60 -19.6312 2.00000
61 -19.6210 2.00000
62 -19.6160 2.00000
63 -19.6046 2.00000
64 -19.5930 2.00000
65 -19.5629 2.00000
66 -19.5435 2.00000
67 -19.5365 2.00000
68 -19.5326 2.00000
69 -19.4239 2.00000
70 -19.0936 2.00000
71 -11.3160 2.00000
72 -11.2391 2.00000
73 -11.0584 2.00000
74 -11.0268 2.00000
75 -10.9117 2.00000
76 -10.8079 2.00000
77 -10.6781 2.00000
78 -10.5126 2.00000
79 -10.5078 2.00000
80 -10.4710 2.00000
81 -10.4130 2.00000
82 -10.3701 2.00000
83 -10.3344 2.00000
84 -10.2879 2.00000
85 -10.1985 2.00000
86 -9.8425 2.00000
87 -9.8109 2.00000
88 -9.7277 2.00000
89 -9.5737 2.00000
90 -9.3782 2.00000
91 -9.1514 2.00000
92 -9.1215 2.00000
93 -9.1003 2.00000
94 -9.0714 2.00000
95 -9.0016 2.00000
96 -8.9812 2.00000
97 -8.9259 2.00000
98 -8.9062 2.00000
99 -8.7886 2.00000
100 -8.7229 2.00000
101 -8.6878 2.00000
102 -8.5358 2.00000
103 -8.4149 2.00000
104 -8.3871 2.00000
105 -8.3301 2.00000
106 -8.2946 2.00000
107 -8.2010 2.00000
108 -8.0887 2.00000
109 -8.0625 2.00000
110 -7.9988 2.00000
111 -7.9915 2.00000
112 -7.9805 2.00000
113 -7.8958 2.00000
114 -7.8782 2.00000
115 -7.8463 2.00000
116 -7.8277 2.00000
117 -7.8039 2.00000
118 -7.7977 2.00000
119 -7.7760 2.00000
120 -7.7476 2.00000
121 -7.7112 2.00000
122 -7.6664 2.00000
123 -7.6097 2.00000
124 -7.5950 2.00000
125 -7.5564 2.00000
126 -7.5553 2.00000
127 -7.5255 2.00000
128 -7.4990 2.00000
129 -7.4789 2.00000
130 -7.4418 2.00000
131 -7.4040 2.00000
132 -7.3910 2.00000
133 -7.3507 2.00000
134 -7.3319 2.00000
135 -7.2939 2.00000
136 -7.2740 2.00000
137 -7.2358 2.00000
138 -7.0077 2.00000
139 -6.9164 2.00000
140 -6.8662 2.00000
141 -6.7278 2.00000
142 -6.4632 2.00000
143 -5.9693 2.00000
144 -5.8496 2.00000
145 -5.6969 2.00000
146 -5.6797 2.00000
147 -5.6612 2.00000
148 -5.6197 2.00000
149 -5.5470 2.00000
150 -5.4812 2.00000
151 -5.4476 2.00000
152 -5.4234 2.00000
153 -5.3992 2.00000
154 -5.3581 2.00000
155 -5.3252 2.00000
156 -5.2894 2.00000
157 -5.2336 2.00000
158 -5.2161 2.00000
159 -5.2089 2.00000
160 -5.1839 2.00000
161 -5.1737 2.00000
162 -5.1326 2.00000
163 -5.1083 2.00000
164 -5.0947 2.00000
165 -5.0710 2.00000
166 -5.0589 2.00000
167 -5.0368 2.00000
168 -5.0117 2.00000
169 -4.9804 2.00000
170 -4.9508 2.00000
171 -4.9368 2.00000
172 -4.9010 2.00000
173 -4.8914 2.00000
174 -4.8733 2.00000
175 -4.8569 2.00000
176 -4.8183 2.00000
177 -4.8076 2.00000
178 -4.7736 2.00000
179 -4.7551 2.00000
180 -4.7085 2.00000
181 -4.6840 2.00000
182 -4.6568 2.00000
183 -4.6089 2.00000
184 -4.5941 2.00000
185 -4.5783 2.00000
186 -4.5517 2.00000
187 -4.5397 2.00000
188 -4.5100 2.00000
189 -4.5090 2.00000
190 -4.4749 2.00000
191 -4.4624 2.00000
192 -4.4362 2.00000
193 -4.4011 2.00000
194 -4.3830 2.00000
195 -4.3565 2.00000
196 -4.3278 2.00000
197 -4.2902 2.00000
198 -4.2802 2.00000
199 -4.2531 2.00000
200 -4.2304 2.00000
201 -4.2245 2.00000
202 -4.1951 2.00000
203 -4.1757 2.00000
204 -4.1314 2.00000
205 -4.1049 2.00000
206 -4.0979 2.00000
207 -4.0751 2.00000
208 -4.0577 2.00000
209 -4.0375 2.00000
210 -4.0248 2.00000
211 -3.9955 2.00000
212 -3.9859 2.00000
213 -3.9685 2.00000
214 -3.9480 2.00000
215 -3.9280 2.00000
216 -3.9171 2.00000
217 -3.8601 2.00000
218 -3.8261 2.00000
219 -3.8235 2.00000
220 -3.7953 2.00000
221 -3.7868 2.00000
222 -3.7642 2.00000
223 -3.7554 2.00000
224 -3.7279 2.00000
225 -3.7129 2.00000
226 -3.6753 2.00000
227 -3.6567 2.00000
228 -3.6539 2.00000
229 -3.6171 2.00000
230 -3.6028 2.00000
231 -3.5775 2.00000
232 -3.5508 2.00000
233 -3.5328 2.00000
234 -3.5165 2.00000
235 -3.5027 2.00000
236 -3.4886 2.00000
237 -3.4770 2.00000
238 -3.4375 2.00000
239 -3.4217 2.00000
240 -3.3873 2.00000
241 -3.3687 2.00000
242 -3.3173 2.00000
243 -3.2681 2.00000
244 -3.2420 2.00000
245 -3.2307 2.00000
246 -3.2219 2.00000
247 -3.1831 2.00000
248 -3.1699 2.00000
249 -3.1467 2.00000
250 -3.1172 2.00000
251 -3.0998 2.00000
252 -3.0673 2.00000
253 -3.0563 2.00000
254 -3.0464 2.00000
255 -3.0240 2.00000
256 -3.0110 2.00000
257 -2.9893 2.00001
258 -2.9715 2.00002
259 -2.9614 2.00003
260 -2.9369 2.00005
261 -2.9155 2.00010
262 -2.9098 2.00012
263 -2.8751 2.00032
264 -2.8618 2.00045
265 -2.8387 2.00082
266 -2.8090 2.00167
267 -2.8020 2.00195
268 -2.7236 2.00973
269 -2.7113 2.01207
270 -2.6791 2.02035
271 -2.6001 2.05278
272 -2.5892 2.05762
273 -2.5529 2.06965
274 -2.5356 2.07080
275 -2.5191 2.06724
276 -2.4935 2.04918
277 -2.4774 2.02770
278 -2.4352 1.92206
279 -2.4327 1.91324
280 -2.3959 1.74781
281 2.7111 -0.00000
282 3.2007 0.00000
283 3.5759 0.00000
284 3.6365 0.00000
285 4.0009 0.00000
286 4.1840 0.00000
287 4.2942 0.00000
288 4.4793 0.00000
289 4.6827 0.00000
290 4.7420 0.00000
291 4.7781 0.00000
292 4.8074 0.00000
293 4.8780 0.00000
294 4.9534 0.00000
295 5.1100 0.00000
296 5.2133 0.00000
297 5.3456 0.00000
298 5.5064 0.00000
299 5.5584 0.00000
300 5.6340 0.00000
301 5.6952 0.00000
302 5.7230 0.00000
303 5.7775 0.00000
304 5.8149 0.00000
305 5.8639 0.00000
306 5.9520 0.00000
307 5.9923 0.00000
308 6.0058 0.00000
309 6.1187 0.00000
310 6.1403 0.00000
311 6.2101 0.00000
312 6.2200 0.00000
313 6.2509 0.00000
314 6.2881 0.00000
315 6.3149 0.00000
316 6.3911 0.00000
317 6.4439 0.00000
318 6.4571 0.00000
319 6.4937 0.00000
320 6.5068 0.00000
321 6.5887 0.00000
322 6.6267 0.00000
323 6.6692 0.00000
324 6.7002 0.00000
325 6.7723 0.00000
326 6.7817 0.00000
327 6.8287 0.00000
328 6.8459 0.00000
329 6.8623 0.00000
330 6.8739 0.00000
331 6.8977 0.00000
332 6.9076 0.00000
333 6.9354 0.00000
334 6.9469 0.00000
335 6.9893 0.00000
336 7.0156 0.00000
337 7.0378 0.00000
338 7.0747 0.00000
339 7.1035 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.2330 2.00000
2 -21.6834 2.00000
3 -21.5817 2.00000
4 -21.5486 2.00000
5 -21.4999 2.00000
6 -21.4530 2.00000
7 -21.4339 2.00000
8 -21.3241 2.00000
9 -21.2636 2.00000
10 -21.2357 2.00000
11 -21.2118 2.00000
12 -21.2035 2.00000
13 -21.1899 2.00000
14 -21.1848 2.00000
15 -21.1228 2.00000
16 -21.1026 2.00000
17 -21.0932 2.00000
18 -20.9691 2.00000
19 -20.8475 2.00000
20 -20.8204 2.00000
21 -20.7682 2.00000
22 -20.6864 2.00000
23 -20.6472 2.00000
24 -20.5794 2.00000
25 -20.5211 2.00000
26 -20.4932 2.00000
27 -20.4576 2.00000
28 -20.4314 2.00000
29 -20.4207 2.00000
30 -20.4023 2.00000
31 -20.3947 2.00000
32 -20.3102 2.00000
33 -20.2345 2.00000
34 -20.2101 2.00000
35 -20.1853 2.00000
36 -20.1822 2.00000
37 -20.1074 2.00000
38 -20.0634 2.00000
39 -20.0299 2.00000
40 -20.0038 2.00000
41 -19.9653 2.00000
42 -19.9264 2.00000
43 -19.8922 2.00000
44 -19.8863 2.00000
45 -19.8542 2.00000
46 -19.8285 2.00000
47 -19.8133 2.00000
48 -19.7908 2.00000
49 -19.7443 2.00000
50 -19.7431 2.00000
51 -19.7353 2.00000
52 -19.7114 2.00000
53 -19.7013 2.00000
54 -19.6863 2.00000
55 -19.6711 2.00000
56 -19.6623 2.00000
57 -19.6567 2.00000
58 -19.6514 2.00000
59 -19.6399 2.00000
60 -19.6177 2.00000
61 -19.6055 2.00000
62 -19.6013 2.00000
63 -19.5939 2.00000
64 -19.5934 2.00000
65 -19.5877 2.00000
66 -19.5826 2.00000
67 -19.5796 2.00000
68 -19.5581 2.00000
69 -19.4113 2.00000
70 -19.0897 2.00000
71 -11.3474 2.00000
72 -11.2791 2.00000
73 -11.0789 2.00000
74 -11.0369 2.00000
75 -10.8833 2.00000
76 -10.7175 2.00000
77 -10.6788 2.00000
78 -10.5712 2.00000
79 -10.4642 2.00000
80 -10.4225 2.00000
81 -10.3673 2.00000
82 -10.3610 2.00000
83 -10.3473 2.00000
84 -10.3114 2.00000
85 -10.1368 2.00000
86 -9.9005 2.00000
87 -9.8826 2.00000
88 -9.7450 2.00000
89 -9.6473 2.00000
90 -9.2360 2.00000
91 -9.1643 2.00000
92 -9.1410 2.00000
93 -9.0881 2.00000
94 -9.0405 2.00000
95 -8.9970 2.00000
96 -8.9732 2.00000
97 -8.9632 2.00000
98 -8.9301 2.00000
99 -8.7287 2.00000
100 -8.6452 2.00000
101 -8.4962 2.00000
102 -8.4605 2.00000
103 -8.4118 2.00000
104 -8.4020 2.00000
105 -8.3782 2.00000
106 -8.3005 2.00000
107 -8.2881 2.00000
108 -8.2564 2.00000
109 -8.2032 2.00000
110 -8.1310 2.00000
111 -7.9996 2.00000
112 -7.9545 2.00000
113 -7.9496 2.00000
114 -7.8934 2.00000
115 -7.8778 2.00000
116 -7.8111 2.00000
117 -7.7912 2.00000
118 -7.7822 2.00000
119 -7.7340 2.00000
120 -7.7104 2.00000
121 -7.6683 2.00000
122 -7.6530 2.00000
123 -7.6136 2.00000
124 -7.5879 2.00000
125 -7.5640 2.00000
126 -7.5474 2.00000
127 -7.5318 2.00000
128 -7.5179 2.00000
129 -7.4624 2.00000
130 -7.4341 2.00000
131 -7.4302 2.00000
132 -7.3976 2.00000
133 -7.3856 2.00000
134 -7.3285 2.00000
135 -7.2781 2.00000
136 -7.2548 2.00000
137 -7.2255 2.00000
138 -6.9875 2.00000
139 -6.9454 2.00000
140 -6.8781 2.00000
141 -6.7837 2.00000
142 -6.4106 2.00000
143 -6.0119 2.00000
144 -5.8409 2.00000
145 -5.7149 2.00000
146 -5.5589 2.00000
147 -5.5522 2.00000
148 -5.4918 2.00000
149 -5.4848 2.00000
150 -5.4594 2.00000
151 -5.4458 2.00000
152 -5.4139 2.00000
153 -5.4029 2.00000
154 -5.3868 2.00000
155 -5.3576 2.00000
156 -5.3259 2.00000
157 -5.3196 2.00000
158 -5.2927 2.00000
159 -5.2662 2.00000
160 -5.2278 2.00000
161 -5.2005 2.00000
162 -5.1433 2.00000
163 -5.1117 2.00000
164 -5.0642 2.00000
165 -5.0306 2.00000
166 -5.0186 2.00000
167 -5.0021 2.00000
168 -4.9752 2.00000
169 -4.9451 2.00000
170 -4.9348 2.00000
171 -4.9220 2.00000
172 -4.9057 2.00000
173 -4.8892 2.00000
174 -4.8405 2.00000
175 -4.8173 2.00000
176 -4.7969 2.00000
177 -4.7740 2.00000
178 -4.7527 2.00000
179 -4.7263 2.00000
180 -4.7062 2.00000
181 -4.6778 2.00000
182 -4.6718 2.00000
183 -4.6571 2.00000
184 -4.6218 2.00000
185 -4.6152 2.00000
186 -4.5920 2.00000
187 -4.5699 2.00000
188 -4.5416 2.00000
189 -4.5258 2.00000
190 -4.4938 2.00000
191 -4.4597 2.00000
192 -4.4507 2.00000
193 -4.4253 2.00000
194 -4.4071 2.00000
195 -4.3668 2.00000
196 -4.3521 2.00000
197 -4.3188 2.00000
198 -4.3120 2.00000
199 -4.2612 2.00000
200 -4.2109 2.00000
201 -4.2005 2.00000
202 -4.1663 2.00000
203 -4.1539 2.00000
204 -4.1305 2.00000
205 -4.1094 2.00000
206 -4.0835 2.00000
207 -4.0673 2.00000
208 -4.0537 2.00000
209 -4.0412 2.00000
210 -4.0035 2.00000
211 -3.9944 2.00000
212 -3.9853 2.00000
213 -3.9800 2.00000
214 -3.9205 2.00000
215 -3.9104 2.00000
216 -3.8992 2.00000
217 -3.8910 2.00000
218 -3.8651 2.00000
219 -3.8435 2.00000
220 -3.8261 2.00000
221 -3.7921 2.00000
222 -3.7806 2.00000
223 -3.7763 2.00000
224 -3.7399 2.00000
225 -3.7246 2.00000
226 -3.6759 2.00000
227 -3.6638 2.00000
228 -3.6473 2.00000
229 -3.6088 2.00000
230 -3.5770 2.00000
231 -3.5603 2.00000
232 -3.5435 2.00000
233 -3.5139 2.00000
234 -3.4923 2.00000
235 -3.4714 2.00000
236 -3.4412 2.00000
237 -3.4387 2.00000
238 -3.4055 2.00000
239 -3.3720 2.00000
240 -3.3492 2.00000
241 -3.3282 2.00000
242 -3.2964 2.00000
243 -3.2746 2.00000
244 -3.2318 2.00000
245 -3.2212 2.00000
246 -3.2040 2.00000
247 -3.1906 2.00000
248 -3.1788 2.00000
249 -3.1546 2.00000
250 -3.1437 2.00000
251 -3.1324 2.00000
252 -3.1102 2.00000
253 -3.0908 2.00000
254 -3.0719 2.00000
255 -3.0451 2.00000
256 -3.0318 2.00000
257 -2.9886 2.00001
258 -2.9820 2.00001
259 -2.9682 2.00002
260 -2.9602 2.00003
261 -2.9396 2.00005
262 -2.9074 2.00013
263 -2.8804 2.00028
264 -2.8610 2.00046
265 -2.8442 2.00071
266 -2.8120 2.00155
267 -2.7956 2.00226
268 -2.7377 2.00749
269 -2.7193 2.01051
270 -2.7039 2.01370
271 -2.5964 2.05446
272 -2.5860 2.05899
273 -2.5661 2.06638
274 -2.5415 2.07089
275 -2.5055 2.05987
276 -2.5016 2.05684
277 -2.4444 1.95175
278 -2.4337 1.91691
279 -2.4183 1.85670
280 -2.4105 1.82143
281 2.7637 -0.00000
282 3.1842 0.00000
283 3.5841 0.00000
284 3.6203 0.00000
285 3.8466 0.00000
286 4.1439 0.00000
287 4.2139 0.00000
288 4.5484 0.00000
289 4.6671 0.00000
290 4.7035 0.00000
291 4.7371 0.00000
292 4.8486 0.00000
293 4.9312 0.00000
294 5.1604 0.00000
295 5.2724 0.00000
296 5.3068 0.00000
297 5.4254 0.00000
298 5.4278 0.00000
299 5.5276 0.00000
300 5.6335 0.00000
301 5.6418 0.00000
302 5.7169 0.00000
303 5.7471 0.00000
304 5.7622 0.00000
305 5.8234 0.00000
306 5.8911 0.00000
307 5.9158 0.00000
308 5.9746 0.00000
309 6.0354 0.00000
310 6.1295 0.00000
311 6.1756 0.00000
312 6.2003 0.00000
313 6.2739 0.00000
314 6.3308 0.00000
315 6.3641 0.00000
316 6.4205 0.00000
317 6.4569 0.00000
318 6.4782 0.00000
319 6.5126 0.00000
320 6.5375 0.00000
321 6.5542 0.00000
322 6.5938 0.00000
323 6.6182 0.00000
324 6.6763 0.00000
325 6.7019 0.00000
326 6.7226 0.00000
327 6.7681 0.00000
328 6.8186 0.00000
329 6.8719 0.00000
330 6.8952 0.00000
331 6.9043 0.00000
332 6.9467 0.00000
333 6.9616 0.00000
334 6.9730 0.00000
335 7.0512 0.00000
336 7.0597 0.00000
337 7.0735 0.00000
338 7.0937 0.00000
339 7.1134 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.2172 2.00000
2 -21.6952 2.00000
3 -21.5663 2.00000
4 -21.5195 2.00000
5 -21.4746 2.00000
6 -21.4231 2.00000
7 -21.4075 2.00000
8 -21.3767 2.00000
9 -21.3661 2.00000
10 -21.3388 2.00000
11 -21.2854 2.00000
12 -21.2574 2.00000
13 -21.1659 2.00000
14 -21.1427 2.00000
15 -21.0830 2.00000
16 -21.0569 2.00000
17 -20.9976 2.00000
18 -20.9181 2.00000
19 -20.8977 2.00000
20 -20.8209 2.00000
21 -20.7760 2.00000
22 -20.7468 2.00000
23 -20.6451 2.00000
24 -20.5944 2.00000
25 -20.5616 2.00000
26 -20.5320 2.00000
27 -20.4830 2.00000
28 -20.4298 2.00000
29 -20.3859 2.00000
30 -20.3342 2.00000
31 -20.3186 2.00000
32 -20.2820 2.00000
33 -20.2208 2.00000
34 -20.1906 2.00000
35 -20.1627 2.00000
36 -20.1078 2.00000
37 -20.0515 2.00000
38 -20.0261 2.00000
39 -20.0007 2.00000
40 -19.9988 2.00000
41 -19.9883 2.00000
42 -19.9636 2.00000
43 -19.9452 2.00000
44 -19.9205 2.00000
45 -19.8595 2.00000
46 -19.8295 2.00000
47 -19.8056 2.00000
48 -19.8013 2.00000
49 -19.7858 2.00000
50 -19.7618 2.00000
51 -19.7289 2.00000
52 -19.7098 2.00000
53 -19.7025 2.00000
54 -19.6853 2.00000
55 -19.6784 2.00000
56 -19.6681 2.00000
57 -19.6636 2.00000
58 -19.6440 2.00000
59 -19.6403 2.00000
60 -19.6345 2.00000
61 -19.6221 2.00000
62 -19.6136 2.00000
63 -19.6023 2.00000
64 -19.5873 2.00000
65 -19.5844 2.00000
66 -19.5820 2.00000
67 -19.5796 2.00000
68 -19.5718 2.00000
69 -19.4117 2.00000
70 -19.0935 2.00000
71 -11.1985 2.00000
72 -11.0997 2.00000
73 -11.0187 2.00000
74 -10.9676 2.00000
75 -10.9087 2.00000
76 -10.8867 2.00000
77 -10.7453 2.00000
78 -10.6876 2.00000
79 -10.6492 2.00000
80 -10.5626 2.00000
81 -10.5556 2.00000
82 -10.3545 2.00000
83 -10.2203 2.00000
84 -10.1700 2.00000
85 -10.1055 2.00000
86 -9.8262 2.00000
87 -9.8077 2.00000
88 -9.6552 2.00000
89 -9.5774 2.00000
90 -9.3877 2.00000
91 -9.3016 2.00000
92 -9.2275 2.00000
93 -9.1037 2.00000
94 -9.0654 2.00000
95 -8.9694 2.00000
96 -8.9332 2.00000
97 -8.8117 2.00000
98 -8.7432 2.00000
99 -8.6335 2.00000
100 -8.6239 2.00000
101 -8.5885 2.00000
102 -8.5641 2.00000
103 -8.4345 2.00000
104 -8.4258 2.00000
105 -8.4003 2.00000
106 -8.3568 2.00000
107 -8.3149 2.00000
108 -8.2872 2.00000
109 -8.2770 2.00000
110 -8.1212 2.00000
111 -8.0468 2.00000
112 -7.8937 2.00000
113 -7.8921 2.00000
114 -7.8627 2.00000
115 -7.8550 2.00000
116 -7.7686 2.00000
117 -7.7541 2.00000
118 -7.7513 2.00000
119 -7.7316 2.00000
120 -7.7037 2.00000
121 -7.6746 2.00000
122 -7.6511 2.00000
123 -7.6304 2.00000
124 -7.6160 2.00000
125 -7.5822 2.00000
126 -7.5423 2.00000
127 -7.5180 2.00000
128 -7.4969 2.00000
129 -7.4743 2.00000
130 -7.4653 2.00000
131 -7.4337 2.00000
132 -7.4026 2.00000
133 -7.3948 2.00000
134 -7.3374 2.00000
135 -7.3012 2.00000
136 -7.2831 2.00000
137 -7.2722 2.00000
138 -6.9476 2.00000
139 -6.9191 2.00000
140 -6.8880 2.00000
141 -6.7689 2.00000
142 -6.4608 2.00000
143 -5.9199 2.00000
144 -5.8375 2.00000
145 -5.6673 2.00000
146 -5.5957 2.00000
147 -5.5685 2.00000
148 -5.5433 2.00000
149 -5.5372 2.00000
150 -5.5067 2.00000
151 -5.4628 2.00000
152 -5.3923 2.00000
153 -5.3808 2.00000
154 -5.3335 2.00000
155 -5.3266 2.00000
156 -5.2842 2.00000
157 -5.2672 2.00000
158 -5.2605 2.00000
159 -5.2299 2.00000
160 -5.2080 2.00000
161 -5.1623 2.00000
162 -5.1349 2.00000
163 -5.1183 2.00000
164 -5.0698 2.00000
165 -5.0645 2.00000
166 -5.0560 2.00000
167 -5.0430 2.00000
168 -5.0121 2.00000
169 -4.9883 2.00000
170 -4.9701 2.00000
171 -4.9438 2.00000
172 -4.9166 2.00000
173 -4.8758 2.00000
174 -4.8400 2.00000
175 -4.8221 2.00000
176 -4.7931 2.00000
177 -4.7709 2.00000
178 -4.7459 2.00000
179 -4.7321 2.00000
180 -4.7300 2.00000
181 -4.6835 2.00000
182 -4.6614 2.00000
183 -4.6486 2.00000
184 -4.6278 2.00000
185 -4.6152 2.00000
186 -4.6086 2.00000
187 -4.5716 2.00000
188 -4.5671 2.00000
189 -4.5220 2.00000
190 -4.5024 2.00000
191 -4.4687 2.00000
192 -4.4428 2.00000
193 -4.4093 2.00000
194 -4.3852 2.00000
195 -4.3476 2.00000
196 -4.3181 2.00000
197 -4.2748 2.00000
198 -4.2566 2.00000
199 -4.2280 2.00000
200 -4.2036 2.00000
201 -4.1835 2.00000
202 -4.1422 2.00000
203 -4.1254 2.00000
204 -4.1075 2.00000
205 -4.0974 2.00000
206 -4.0898 2.00000
207 -4.0835 2.00000
208 -4.0546 2.00000
209 -4.0397 2.00000
210 -4.0051 2.00000
211 -4.0008 2.00000
212 -3.9878 2.00000
213 -3.9523 2.00000
214 -3.9342 2.00000
215 -3.9060 2.00000
216 -3.8883 2.00000
217 -3.8646 2.00000
218 -3.8424 2.00000
219 -3.8281 2.00000
220 -3.8108 2.00000
221 -3.8060 2.00000
222 -3.7619 2.00000
223 -3.7508 2.00000
224 -3.7441 2.00000
225 -3.7372 2.00000
226 -3.7115 2.00000
227 -3.6871 2.00000
228 -3.6818 2.00000
229 -3.6493 2.00000
230 -3.6388 2.00000
231 -3.6168 2.00000
232 -3.5888 2.00000
233 -3.5338 2.00000
234 -3.5320 2.00000
235 -3.4993 2.00000
236 -3.4805 2.00000
237 -3.4487 2.00000
238 -3.4282 2.00000
239 -3.4018 2.00000
240 -3.3754 2.00000
241 -3.3429 2.00000
242 -3.3043 2.00000
243 -3.2776 2.00000
244 -3.2638 2.00000
245 -3.2387 2.00000
246 -3.2072 2.00000
247 -3.1711 2.00000
248 -3.1407 2.00000
249 -3.1382 2.00000
250 -3.1222 2.00000
251 -3.0924 2.00000
252 -3.0498 2.00000
253 -3.0389 2.00000
254 -3.0258 2.00000
255 -3.0121 2.00000
256 -2.9964 2.00001
257 -2.9818 2.00001
258 -2.9712 2.00002
259 -2.9542 2.00003
260 -2.9372 2.00005
261 -2.9249 2.00008
262 -2.9090 2.00012
263 -2.8905 2.00021
264 -2.8827 2.00026
265 -2.8541 2.00055
266 -2.8210 2.00126
267 -2.7787 2.00328
268 -2.7599 2.00485
269 -2.7178 2.01079
270 -2.6991 2.01484
271 -2.6121 2.04726
272 -2.5713 2.06469
273 -2.5441 2.07076
274 -2.5320 2.07047
275 -2.5216 2.06816
276 -2.5186 2.06707
277 -2.4840 2.03757
278 -2.4754 2.02431
279 -2.4361 1.92515
280 -2.4284 1.89762
281 2.9004 -0.00000
282 3.3808 0.00000
283 3.7185 0.00000
284 3.9590 0.00000
285 4.0088 0.00000
286 4.0383 0.00000
287 4.0704 0.00000
288 4.2455 0.00000
289 4.4859 0.00000
290 4.5973 0.00000
291 4.6581 0.00000
292 4.7248 0.00000
293 4.7789 0.00000
294 4.9037 0.00000
295 5.0747 0.00000
296 5.2243 0.00000
297 5.2620 0.00000
298 5.3416 0.00000
299 5.4186 0.00000
300 5.5157 0.00000
301 5.5858 0.00000
302 5.6355 0.00000
303 5.6982 0.00000
304 5.7991 0.00000
305 5.8562 0.00000
306 5.9886 0.00000
307 6.0745 0.00000
308 6.1467 0.00000
309 6.2017 0.00000
310 6.2589 0.00000
311 6.3185 0.00000
312 6.3578 0.00000
313 6.3907 0.00000
314 6.4372 0.00000
315 6.4613 0.00000
316 6.4846 0.00000
317 6.5338 0.00000
318 6.5577 0.00000
319 6.5837 0.00000
320 6.6204 0.00000
321 6.6450 0.00000
322 6.6840 0.00000
323 6.7270 0.00000
324 6.7497 0.00000
325 6.8111 0.00000
326 6.8240 0.00000
327 6.8541 0.00000
328 6.8934 0.00000
329 6.9213 0.00000
330 6.9292 0.00000
331 6.9471 0.00000
332 6.9590 0.00000
333 7.0042 0.00000
334 7.0158 0.00000
335 7.0305 0.00000
336 7.0543 0.00000
337 7.0861 0.00000
338 7.1024 0.00000
339 7.1256 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.186 26.773 -0.002 -0.000 -0.001 -0.003 -0.000 -0.002
26.773 37.365 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
-0.002 -0.002 4.280 -0.000 0.000 7.981 -0.000 0.000
-0.000 -0.000 -0.000 4.279 -0.000 -0.000 7.981 -0.000
-0.001 -0.001 0.000 -0.000 4.279 0.000 -0.000 7.981
-0.003 -0.004 7.981 -0.000 0.000 14.895 -0.001 0.000
-0.000 -0.000 -0.000 7.981 -0.000 -0.001 14.894 -0.001
-0.002 -0.002 0.000 -0.000 7.981 0.000 -0.001 14.894
total augmentation occupancy for first ion, spin component: 1
13.355 -7.076 0.203 0.022 0.077 -0.083 -0.010 -0.034
-7.076 3.880 -0.121 -0.015 -0.044 0.048 0.006 0.020
0.203 -0.121 5.980 0.059 -0.118 -1.969 -0.016 0.046
0.022 -0.015 0.059 6.440 0.020 -0.016 -2.147 -0.009
0.077 -0.044 -0.118 0.020 5.974 0.045 -0.009 -1.964
-0.083 0.048 -1.969 -0.016 0.045 0.668 0.005 -0.017
-0.010 0.006 -0.016 -2.147 -0.009 0.005 0.736 0.003
-0.034 0.020 0.046 -0.009 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57521.56692 57480.60568-69000.45370 -45.66875 347.71557 -85.83734
Hartree 67588.48603 67275.89618-56860.41536 9.78033 385.22797 -56.60322
E(xc) -2609.74650 -2608.22271 -2609.10632 0.69648 -0.15199 -0.14548
Local ************************117969.99583 52.74155 -753.89489 117.91296
n-local -802.97788 -796.98939 -783.97313 -10.78110 -4.04093 -0.43109
augment 336.02385 332.03485 329.45402 0.36041 1.68491 1.61570
Kinetic 10535.14224 10470.82280 10427.77170 4.04625 24.10708 22.86604
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -24.8897959 -30.5990547 -43.1297681 11.1751692 0.6477217 -0.6224236
in kB -17.9266673 -22.0387133 -31.0638547 8.0488222 0.4665161 -0.4482954
external PRESSURE = -23.6764118 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.450E+01 0.106E+02 0.735E+02 -.409E+01 -.992E+01 -.735E+02 -.434E+00 -.696E+00 0.755E-03 0.260E-03 -.127E-03 0.204E-03
0.231E+01 0.772E+01 0.231E+03 -.245E+01 -.750E+01 -.231E+03 0.768E-01 -.270E+00 -.373E+00 0.340E-03 -.330E-04 0.293E-03
0.426E+02 0.542E+02 -.454E+03 -.423E+02 -.553E+02 0.454E+03 -.219E+00 0.109E+01 -.337E+00 0.325E-03 -.128E-03 0.104E-02
0.227E+01 -.914E+01 0.508E+03 -.262E+01 0.118E+02 -.509E+03 0.330E+00 -.269E+01 0.139E+01 0.360E-03 -.350E-03 -.200E-05
0.167E+02 -.916E+00 -.767E+02 -.141E+02 0.191E+01 0.771E+02 -.272E+01 -.596E+00 -.102E+01 -.282E-03 -.347E-03 0.409E-03
0.819E+01 0.270E+00 0.375E+03 -.798E+01 -.971E-01 -.376E+03 -.204E+00 -.163E+00 0.192E+00 0.145E-03 -.240E-03 0.560E-03
-.900E+01 0.335E+01 -.219E+03 0.291E+01 -.695E+00 0.220E+03 0.629E+01 -.238E+01 -.688E+00 0.796E-03 0.395E-04 0.959E-03
-.192E+00 0.311E+00 0.745E+02 0.167E+00 -.400E+00 -.745E+02 -.263E-01 -.632E-01 0.802E-01 0.380E-03 0.129E-03 0.374E-03
-.265E+00 0.572E+01 0.228E+03 0.224E+00 -.535E+01 -.227E+03 0.497E-01 -.360E+00 -.295E+00 0.354E-03 0.374E-04 0.149E-03
0.144E+02 -.634E+02 -.462E+03 -.171E+02 0.622E+02 0.460E+03 0.296E+01 0.100E+01 0.223E+01 0.785E-03 0.442E-04 0.170E-02
0.310E+01 -.145E+02 0.509E+03 -.332E+01 0.171E+02 -.511E+03 0.235E+00 -.260E+01 0.152E+01 0.384E-03 0.656E-04 -.413E-04
0.104E+02 0.362E+01 -.102E+03 -.985E+01 -.391E+01 0.101E+03 -.283E+00 0.172E+00 0.702E+00 -.816E-04 0.255E-03 0.682E-03
0.665E+01 -.219E+01 0.374E+03 -.657E+01 0.217E+01 -.374E+03 -.848E-01 -.246E-01 0.273E+00 0.114E-03 0.271E-03 0.594E-03
0.215E+01 0.185E+02 -.270E+03 -.140E+01 -.178E+02 0.271E+03 -.763E+00 -.756E+00 -.133E+01 0.470E-03 -.487E-04 0.799E-03
-.367E+01 -.189E+01 0.813E+02 0.379E+01 0.139E+01 -.817E+02 -.570E-01 0.419E+00 0.256E+00 -.254E-03 -.127E-03 0.388E-03
-.646E+01 0.632E+01 0.227E+03 0.647E+01 -.601E+01 -.227E+03 0.738E-01 -.318E+00 0.176E+00 -.350E-03 0.319E-04 0.535E-03
-.453E+02 0.851E+02 -.491E+03 0.422E+02 -.815E+02 0.489E+03 0.289E+01 -.361E+01 0.246E+01 -.318E-03 0.116E-03 0.735E-03
-.588E+01 -.433E+01 0.511E+03 0.544E+01 0.715E+01 -.513E+03 0.449E+00 -.281E+01 0.151E+01 -.175E-03 -.359E-03 0.186E-03
0.195E+01 -.165E+02 -.652E+02 -.256E+01 0.177E+02 0.648E+02 0.320E+00 -.367E+00 0.128E+00 0.932E-04 -.132E-03 0.503E-03
-.125E+01 0.630E+00 0.381E+03 0.130E+01 -.674E+00 -.381E+03 -.168E-01 0.543E-01 -.446E+00 -.227E-03 -.349E-03 0.312E-03
-.920E+01 -.230E+02 -.228E+03 0.119E+02 0.228E+02 0.226E+03 -.266E+01 0.243E+00 0.155E+01 -.509E-03 -.570E-04 0.916E-03
-.272E+01 -.830E+01 0.748E+02 0.256E+01 0.732E+01 -.744E+02 0.118E+00 0.901E+00 -.218E+00 -.378E-03 0.201E-03 0.608E-03
-.539E-01 0.456E+01 0.233E+03 0.359E+00 -.434E+01 -.233E+03 -.286E+00 -.179E+00 0.187E+00 -.447E-03 -.444E-05 0.342E-03
-.289E+02 -.703E+02 -.470E+03 0.251E+02 0.721E+02 0.474E+03 0.356E+01 -.172E+01 -.401E+01 -.780E-03 -.477E-03 0.108E-02
-.663E+01 -.676E+01 0.512E+03 0.605E+01 0.955E+01 -.514E+03 0.589E+00 -.278E+01 0.154E+01 -.149E-03 0.107E-03 0.158E-03
-.318E+01 0.359E+01 -.103E+03 0.220E+01 -.509E+01 0.101E+03 0.132E+01 0.846E+00 0.236E+01 0.539E-04 0.151E-03 0.457E-03
-.264E+01 -.647E+01 0.386E+03 0.244E+01 0.606E+01 -.385E+03 0.210E+00 0.389E+00 -.212E+00 -.203E-03 0.293E-03 0.337E-03
-.236E+02 0.170E+02 -.281E+03 0.210E+02 -.176E+02 0.280E+03 0.263E+01 0.530E+00 0.990E+00 -.435E-03 0.656E-04 0.784E-03
-.249E+02 0.232E+02 -.551E+03 0.285E+02 -.228E+02 0.549E+03 -.359E+01 -.354E+00 0.248E+01 -.463E-03 0.179E-03 0.109E-02
-.959E+01 0.667E+02 -.575E+03 0.632E+01 -.650E+02 0.572E+03 0.319E+01 -.132E+01 0.348E+01 0.232E-03 0.608E-03 0.109E-02
0.513E+02 -.420E+02 -.577E+03 -.418E+02 0.382E+02 0.573E+03 -.977E+01 0.355E+01 0.371E+01 0.263E-03 0.135E-03 0.154E-02
0.764E+02 -.481E+02 0.903E+03 -.962E+02 0.412E+02 -.928E+03 0.198E+02 0.690E+01 0.255E+02 0.279E-03 0.176E-03 -.870E-03
0.516E+02 -.258E+02 -.115E+03 -.620E+02 0.380E+02 0.127E+03 0.102E+02 -.121E+02 -.128E+02 -.100E-03 0.434E-04 0.629E-03
0.108E+03 0.533E+01 0.458E+03 -.132E+03 -.705E+01 -.457E+03 0.240E+02 0.176E+01 -.442E+00 0.575E-03 -.328E-03 0.525E-03
0.827E+02 0.957E+02 -.344E+03 -.906E+02 -.106E+03 0.324E+03 0.787E+01 0.102E+02 0.192E+02 0.746E-03 -.314E-03 0.119E-02
-.380E+02 0.794E+02 0.863E+03 0.315E+02 -.108E+03 -.849E+03 0.657E+01 0.291E+02 -.146E+02 0.254E-03 -.336E-03 -.561E-03
-.626E+02 -.291E+02 0.695E+02 0.810E+02 0.386E+02 -.786E+02 -.185E+02 -.961E+01 0.900E+01 0.400E-03 -.588E-03 0.229E-03
-.857E+02 0.656E+01 0.448E+03 0.107E+03 -.913E+01 -.447E+03 -.212E+02 0.246E+01 -.261E+00 0.154E-03 -.288E-03 0.660E-03
0.198E+02 -.231E+02 -.626E+03 -.114E+02 0.997E+01 0.641E+03 -.835E+01 0.129E+02 -.159E+02 0.971E-03 0.424E-03 0.237E-02
0.168E+02 0.974E+02 0.708E+03 -.204E+02 -.120E+03 -.713E+03 0.371E+01 0.230E+02 0.416E+01 -.245E-03 -.411E-03 0.762E-03
0.635E+02 -.745E+01 -.947E+02 -.777E+02 0.424E+01 0.790E+02 0.137E+02 0.252E+01 0.170E+02 0.924E-03 -.167E-03 0.663E-03
0.167E+02 -.936E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.170E+01 -.212E+02 -.464E+01 0.549E-03 -.300E-03 0.430E-03
0.458E+02 -.832E+02 -.326E+03 -.511E+02 0.999E+02 0.342E+03 0.535E+01 -.167E+02 -.162E+02 0.210E-03 -.157E-03 0.146E-02
-.215E+02 0.974E+02 0.159E+03 0.283E+02 -.119E+03 -.150E+03 -.678E+01 0.217E+02 -.903E+01 0.845E-03 0.648E-04 0.148E-03
0.787E+02 0.874E+02 -.862E+03 -.818E+02 -.711E+02 0.893E+03 0.309E+01 -.163E+02 -.311E+02 0.578E-04 0.577E-04 0.131E-02
-.256E+02 -.456E+02 0.303E+03 0.321E+02 0.587E+02 -.314E+03 -.652E+01 -.131E+02 0.106E+02 0.331E-04 -.188E-03 0.443E-03
-.570E+02 0.112E+03 -.943E+03 0.608E+02 -.119E+03 0.965E+03 -.379E+01 0.712E+01 -.223E+02 -.668E-03 0.529E-03 0.127E-02
0.897E+02 -.469E+02 0.892E+03 -.116E+03 0.424E+02 -.912E+03 0.262E+02 0.448E+01 0.202E+02 0.333E-03 -.247E-03 -.414E-03
0.725E+02 -.448E+02 -.689E+02 -.880E+02 0.540E+02 0.781E+02 0.153E+02 -.903E+01 -.958E+01 -.239E-03 -.848E-04 0.751E-03
0.103E+03 -.244E+00 0.456E+03 -.127E+03 -.123E+01 -.455E+03 0.240E+02 0.156E+01 -.630E+00 0.662E-03 0.312E-03 0.432E-03
-.700E+02 -.599E+01 -.431E+03 0.862E+02 -.814E+01 0.418E+03 -.161E+02 0.142E+02 0.136E+02 0.769E-03 -.265E-04 0.166E-02
-.460E+02 0.852E+02 0.861E+03 0.402E+02 -.114E+03 -.845E+03 0.584E+01 0.288E+02 -.161E+02 0.275E-03 0.429E-03 -.526E-03
-.516E+02 -.407E+02 0.594E+02 0.661E+02 0.513E+02 -.704E+02 -.146E+02 -.105E+02 0.110E+02 0.441E-03 0.526E-03 0.682E-03
-.892E+02 0.385E+01 0.447E+03 0.111E+03 -.556E+01 -.447E+03 -.219E+02 0.166E+01 -.413E+00 0.174E-03 0.295E-03 0.828E-03
-.677E+02 0.759E+02 -.700E+03 0.882E+02 -.841E+02 0.717E+03 -.206E+02 0.827E+01 -.171E+02 0.672E-03 -.338E-03 0.140E-02
0.999E+01 0.949E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.228E+01 0.233E+02 0.225E+01 -.317E-03 0.244E-03 0.725E-03
0.458E+02 0.291E+02 -.143E+03 -.572E+02 -.329E+02 0.126E+03 0.116E+02 0.389E+01 0.171E+02 0.647E-03 0.153E-03 0.712E-03
0.183E+02 -.985E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.157E+01 -.211E+02 -.402E+01 0.466E-03 0.374E-03 0.485E-03
0.574E+02 0.851E+01 -.403E+03 -.690E+02 -.612E+01 0.420E+03 0.116E+02 -.243E+01 -.170E+02 0.244E-03 0.114E-03 0.111E-02
-.356E+02 0.769E+02 0.131E+03 0.451E+02 -.960E+02 -.118E+03 -.943E+01 0.191E+02 -.132E+02 0.974E-03 0.165E-04 0.898E-04
-.412E+02 -.394E+02 0.345E+03 0.520E+02 0.498E+02 -.361E+03 -.108E+02 -.104E+02 0.159E+02 0.180E-03 0.120E-03 0.431E-03
-.103E+03 -.675E+02 -.934E+03 0.115E+03 0.752E+02 0.958E+03 -.115E+02 -.771E+01 -.232E+02 -.103E-02 -.255E-03 0.161E-02
0.687E+02 -.478E+02 0.909E+03 -.900E+02 0.411E+02 -.934E+03 0.214E+02 0.663E+01 0.247E+02 -.155E-03 0.222E-03 -.277E-03
0.536E+02 -.182E+02 -.118E+03 -.667E+02 0.319E+02 0.132E+03 0.132E+02 -.138E+02 -.144E+02 0.845E-04 -.113E-04 0.480E-03
0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.539E-03 -.271E-03 0.698E-03
-.176E+02 0.110E+03 -.348E+03 0.736E+01 -.124E+03 0.329E+03 0.103E+02 0.148E+02 0.189E+02 -.475E-03 -.344E-04 0.116E-02
-.576E+02 0.823E+02 0.856E+03 0.543E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.370E-04 -.271E-03 -.358E-03
-.781E+02 -.456E+02 0.117E+03 0.962E+02 0.571E+02 -.130E+03 -.180E+02 -.115E+02 0.136E+02 -.403E-03 -.408E-03 0.568E-03
-.328E+02 0.437E+02 0.345E+03 0.398E+02 -.561E+02 -.329E+03 -.710E+01 0.124E+02 -.158E+02 -.476E-03 -.473E-03 0.539E-03
-.711E+02 -.104E+03 -.494E+03 0.807E+02 0.128E+03 0.488E+03 -.954E+01 -.239E+02 0.602E+01 -.827E-03 0.562E-04 0.175E-02
-.159E-02 0.700E+02 0.696E+03 0.419E+00 -.869E+02 -.700E+03 -.328E+00 0.168E+02 0.343E+01 0.252E-03 -.468E-03 0.129E-03
0.734E+01 0.616E+02 -.127E+03 -.116E+02 -.775E+02 0.113E+03 0.539E+01 0.156E+02 0.123E+02 -.918E-03 -.388E-03 0.104E-02
0.549E+01 -.823E+02 0.643E+03 -.831E+01 0.102E+03 -.638E+03 0.275E+01 -.197E+02 -.510E+01 -.483E-03 -.385E-03 0.450E-03
-.739E+01 -.145E+03 -.321E+03 0.106E+00 0.166E+03 0.335E+03 0.736E+01 -.212E+02 -.138E+02 -.317E-03 -.327E-05 0.126E-02
-.310E+02 0.589E+02 0.147E+03 0.362E+02 -.741E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.781E-03 0.129E-05 0.801E-03
0.175E+02 0.205E+03 -.902E+03 -.246E+02 -.229E+03 0.917E+03 0.686E+01 0.245E+02 -.144E+02 -.212E-03 0.369E-03 0.104E-02
-.145E+02 -.617E+02 0.290E+03 0.179E+02 0.780E+02 -.299E+03 -.337E+01 -.163E+02 0.897E+01 0.110E-04 -.169E-03 0.456E-03
0.721E+02 0.116E+03 -.997E+03 -.845E+02 -.119E+03 0.103E+04 0.126E+02 0.254E+01 -.293E+02 0.609E-03 0.486E-03 0.142E-02
0.707E+02 -.470E+02 0.905E+03 -.929E+02 0.411E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.172E-03 -.350E-03 0.880E-04
0.460E+02 -.583E+02 -.111E+03 -.571E+02 0.705E+02 0.126E+03 0.110E+02 -.122E+02 -.153E+02 0.165E-04 0.784E-04 0.841E-03
0.623E+02 0.448E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.530E-03 0.217E-03 0.485E-03
-.162E+02 0.697E+01 -.494E+03 0.184E+02 -.222E+02 0.483E+03 -.220E+01 0.151E+02 0.106E+02 -.761E-03 -.149E-03 0.152E-02
-.551E+02 0.821E+02 0.857E+03 0.507E+02 -.111E+03 -.840E+03 0.442E+01 0.289E+02 -.167E+02 -.662E-04 0.379E-03 -.260E-03
-.601E+02 -.361E+02 0.812E+02 0.752E+02 0.481E+02 -.942E+02 -.151E+02 -.119E+02 0.130E+02 -.447E-03 0.474E-03 0.728E-03
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.370E-03 0.491E-03 0.698E-03
-.108E+03 0.583E+02 -.648E+03 0.126E+03 -.663E+02 0.656E+03 -.186E+02 0.803E+01 -.761E+01 -.564E-03 -.471E-05 0.107E-02
0.450E+01 0.490E+02 0.702E+03 -.457E+01 -.641E+02 -.706E+03 0.157E+00 0.151E+02 0.362E+01 0.291E-03 0.368E-03 0.432E-04
0.448E+02 0.637E+02 -.178E+03 -.584E+02 -.776E+02 0.163E+03 0.129E+02 0.142E+02 0.174E+02 -.677E-03 0.357E-03 0.114E-02
0.116E+01 -.921E+02 0.655E+03 -.333E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.414E+01 -.443E-03 0.407E-03 0.453E-03
0.261E+02 0.171E+02 -.389E+03 -.362E+02 -.107E+02 0.401E+03 0.102E+02 -.635E+01 -.123E+02 -.279E-03 0.799E-04 0.948E-03
-.361E+02 0.229E+02 0.127E+03 0.458E+02 -.303E+02 -.113E+03 -.972E+01 0.739E+01 -.145E+02 -.959E-03 0.694E-04 0.859E-03
0.399E+02 -.926E+02 -.629E+03 -.532E+02 0.888E+02 0.607E+03 0.135E+02 0.419E+01 0.226E+02 -.686E-03 -.301E-03 0.238E-02
-.231E+02 -.526E+02 0.302E+03 0.288E+02 0.657E+02 -.313E+03 -.568E+01 -.131E+02 0.113E+02 -.153E-03 0.273E-03 0.548E-03
0.810E+02 -.136E+03 -.801E+03 -.816E+02 0.143E+03 0.811E+03 0.112E+01 -.792E+01 -.118E+02 0.118E-02 -.243E-03 0.246E-02
0.281E+02 0.996E+02 -.927E+03 -.256E+02 -.103E+03 0.943E+03 -.297E+01 0.359E+01 -.152E+02 0.724E-03 0.136E-02 0.209E-02
0.503E+01 -.128E+01 -.494E+03 -.264E+02 0.247E+02 0.487E+03 0.213E+02 -.235E+02 0.701E+01 0.506E-03 0.384E-03 0.168E-02
-.821E+02 -.162E+03 -.945E+03 0.110E+03 0.155E+03 0.971E+03 -.276E+02 0.666E+01 -.266E+02 -.897E-03 -.907E-03 0.716E-03
-.957E+02 0.992E+01 -.924E+03 0.118E+03 0.212E+02 0.934E+03 -.219E+02 -.312E+02 -.103E+02 0.142E-03 0.391E-03 0.162E-02
0.910E+02 -.149E+03 -.696E+03 -.103E+03 0.172E+03 0.669E+03 0.121E+02 -.224E+02 0.277E+02 0.487E-03 -.260E-03 0.188E-02
-.748E+02 0.486E+02 -.916E+03 0.573E+02 -.705E+02 0.935E+03 0.168E+02 0.224E+02 -.197E+02 -.583E-03 0.146E-03 -.607E-03
0.114E+03 -.122E+03 -.845E+03 -.130E+03 0.126E+03 0.844E+03 0.169E+02 -.474E+01 0.263E+01 0.462E-03 -.104E-02 -.523E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.686E+01 -.536E+00 0.835E-04 0.150E-03 -.104E-03
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.305E-06 -.973E-04 -.155E-03
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.917E-04 0.113E-03 -.699E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.744E-05 0.660E-04 -.153E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.794E-05 0.112E-03 -.435E-04
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.135E-04 -.910E-04 -.139E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.877E-05 0.599E-04 0.494E-05
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.188E-04 0.632E-04 -.135E-03
-.312E+02 0.388E+02 -.279E+02 0.368E+02 -.420E+02 0.234E+02 -.556E+01 0.310E+01 0.450E+01 0.102E-04 0.257E-04 0.215E-03
0.455E+02 0.544E+02 -.954E+02 -.514E+02 -.592E+02 0.919E+02 0.579E+01 0.467E+01 0.341E+01 -.325E-04 0.638E-06 0.197E-03
0.473E+02 -.752E+02 -.145E+03 -.522E+02 0.817E+02 0.145E+03 0.497E+01 -.651E+01 0.544E+00 -.109E-03 -.122E-03 0.112E-03
-.247E+02 0.749E+02 -.162E+03 0.271E+02 -.827E+02 0.162E+03 -.237E+01 0.776E+01 -.422E+00 0.341E-04 0.747E-04 0.247E-03
0.309E+02 -.419E+01 -.197E+03 -.353E+02 0.168E+01 0.204E+03 0.438E+01 0.251E+01 -.654E+01 0.479E-04 -.531E-04 0.302E-03
-.886E+02 -.265E+02 -.154E+03 0.961E+02 0.295E+02 0.155E+03 -.774E+01 -.272E+01 -.907E+00 -.772E-03 -.280E-03 -.128E-03
-.336E+02 0.255E+01 -.183E+03 0.385E+02 -.401E+01 0.190E+03 -.492E+01 0.191E+01 -.673E+01 -.140E-03 -.676E-04 -.706E-03
0.512E+02 -.532E+02 -.114E+03 -.544E+02 0.551E+02 0.108E+03 0.253E+01 -.153E+01 0.444E+01 0.317E-03 -.289E-03 0.374E-03
-----------------------------------------------------------------------------------------------
-.103E+03 -.753E+02 0.544E+02 0.576E-12 0.142E-13 0.853E-13 0.103E+03 0.753E+02 -.545E+02 0.644E-03 -.627E-04 0.713E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.026624 0.036943 0.010729
3.61639 1.20186 7.19583 -0.060625 -0.047549 0.014558
2.94797 0.85782 14.26111 0.129673 -0.056941 0.168641
0.95336 3.86737 3.50655 -0.024899 -0.003318 0.084336
0.88511 3.71588 10.83686 -0.110837 0.397541 -0.623403
3.39957 3.60760 5.35624 0.011894 0.009078 0.066339
3.34674 3.39255 12.58191 0.209509 0.272125 0.139925
1.23036 6.14443 8.94875 -0.050872 -0.151598 0.110616
3.67381 6.07690 7.18436 0.008635 0.013627 0.114973
3.19005 5.79086 14.47881 0.329978 -0.159613 0.221786
1.08088 8.72505 3.43409 0.014215 -0.016159 0.078484
0.83505 8.52989 10.86021 0.294175 -0.116197 -0.053538
3.47900 8.48857 5.35309 0.000257 -0.047630 0.098770
3.34536 8.17782 12.62893 -0.019393 -0.085698 -0.122268
6.06295 1.68164 9.06016 0.058516 -0.081587 -0.232266
8.44711 0.95776 7.22042 0.079863 -0.001455 -0.019871
7.93037 1.18613 14.44869 -0.182446 -0.003101 0.028861
5.78885 3.58967 3.47989 0.010736 0.002297 0.059534
5.82152 4.13223 10.79981 -0.288359 0.874117 -0.304039
8.22723 3.38064 5.37634 0.030018 0.009258 0.094206
8.14161 3.44037 12.55627 0.039904 0.040458 -0.028092
6.13485 6.60862 9.02305 -0.045781 -0.075136 0.104680
8.50944 5.88563 7.14719 0.017638 0.036080 0.089829
7.94163 6.38701 15.26014 -0.212340 0.087526 0.012599
5.86005 8.46696 3.45793 0.005951 0.010644 0.075918
5.72428 9.00627 10.85230 0.349472 -0.653859 0.498461
8.32562 8.27961 5.30484 0.008251 -0.017276 0.113267
8.17352 8.34329 12.76161 -0.000052 -0.065340 -0.011830
9.40217 3.77283 15.24568 0.052741 0.062963 -0.041652
5.28780 2.12261 15.24733 -0.084214 0.333473 0.047588
5.57729 5.02642 16.59783 -0.260715 -0.249331 -0.860531
0.67119 0.16173 2.42132 -0.008452 -0.013636 -0.030671
0.76780 0.29346 10.27278 -0.113213 0.009126 -0.059698
2.91128 2.35946 6.28834 -0.001116 0.037654 -0.019010
2.94899 1.82405 12.93796 -0.059383 0.048902 -0.041868
1.47831 2.63152 2.52086 0.011382 0.008424 -0.039224
1.49556 2.70844 9.72226 -0.029741 -0.096353 -0.020681
4.04844 4.78404 6.27610 0.012640 -0.108791 -0.063041
3.48201 4.28408 13.95709 0.046540 -0.143552 -0.077252
4.50654 3.02370 4.31286 0.060126 -0.022667 -0.046450
4.34341 3.66693 11.26079 -0.593677 -0.685720 1.375433
2.14386 4.25717 4.55451 -0.075082 0.020887 -0.051368
1.90837 3.96417 12.03808 0.009643 -0.057742 0.057876
2.57870 0.69806 8.34730 0.034637 0.000591 -0.025387
1.47024 0.70007 14.93217 0.004941 0.024356 -0.045281
0.11021 1.42344 7.87481 -0.025272 0.027176 -0.028092
8.73447 2.24850 15.42083 -0.018943 -0.007123 0.043467
0.46855 5.08377 2.57039 0.010102 -0.005461 -0.018024
0.66453 5.14960 10.10374 -0.257244 0.125215 -0.370587
2.97805 7.24526 6.28421 -0.023006 0.084358 -0.068187
3.67440 6.69897 13.19439 0.139754 0.078638 0.198036
1.58928 7.44464 2.49881 0.006196 -0.009569 -0.029154
1.37728 7.59736 9.65529 -0.032064 0.102353 0.057608
4.08337 9.68223 6.28579 0.017194 -0.061258 -0.040483
3.65270 9.19685 13.85672 -0.028526 0.084488 0.012359
4.61780 7.90053 4.34818 0.056223 0.009136 -0.040854
4.25961 8.49336 11.33067 0.208293 0.055233 -0.165664
2.24916 9.12422 4.50229 -0.068530 0.025092 -0.050620
1.79670 8.42958 12.17419 0.052945 -0.039431 0.020642
2.67365 5.63953 8.39714 0.033402 0.019590 -0.057301
0.25361 6.27231 7.66067 0.004421 0.046931 -0.060306
9.01795 5.25494 15.90866 -0.321968 0.034007 -0.043209
5.41072 9.63904 2.44869 0.023546 -0.015833 -0.024631
5.58200 0.79556 10.34351 0.071253 -0.048197 0.253392
7.93904 1.91280 6.00913 -0.026742 0.063214 -0.027034
7.63772 1.95153 13.02479 0.025907 0.023739 0.021038
6.31234 2.32119 2.53686 -0.011471 -0.002554 -0.029628
6.39338 3.17739 9.61049 0.072298 -0.048765 0.203381
8.53974 4.34863 6.64330 -0.015872 -0.107832 -0.088400
8.96625 4.17776 13.72585 -0.004927 0.005649 0.050790
9.47558 3.22251 4.35528 0.089181 -0.016721 -0.076616
9.19630 3.19497 11.41241 1.134734 -0.304748 -1.749047
6.95325 3.96298 4.55802 -0.066292 0.019624 -0.049140
6.85384 4.24981 12.05188 0.072766 -0.008257 0.066877
7.36775 0.96360 8.43014 -0.101367 0.029194 0.073421
6.50664 0.94662 15.25181 -0.236457 0.449307 0.098557
4.92637 1.82554 7.91693 0.048691 0.018707 0.060921
3.82928 1.44247 15.51828 0.229940 0.110906 -0.029595
5.37401 4.77851 2.47698 0.012032 0.008283 -0.044772
5.70209 5.65574 10.26315 -0.193110 0.039660 -0.319403
8.02405 6.79255 5.89061 -0.021053 0.078988 -0.068121
8.12710 6.99980 13.71778 -0.036632 -0.121406 0.224445
6.35244 7.18407 2.51896 0.015193 0.005920 -0.027567
6.29235 8.10836 9.62738 -0.017114 0.124509 -0.044124
8.64195 9.21814 6.59683 0.001560 -0.068473 -0.057855
8.63659 9.53334 13.90548 0.018195 0.028743 0.022294
9.57290 8.14634 4.28435 0.095141 -0.006430 -0.072896
9.10077 8.08767 11.38626 -0.747751 0.347043 1.707248
7.05564 8.87635 4.48975 -0.083398 0.048313 -0.073291
6.73087 8.83981 12.16277 0.052095 0.006027 0.064487
7.53745 6.07474 8.42896 -0.007415 -0.013257 -0.020621
6.47656 5.63739 15.32027 0.211961 0.393712 0.477383
5.04257 6.65376 7.83014 -0.024537 0.018160 -0.075974
4.01533 5.90083 15.95312 0.570347 -1.011421 -1.660721
5.44678 3.38361 16.26098 -0.451478 0.238760 -0.079601
5.27976 2.62633 13.66463 -0.054749 -0.093236 0.126054
8.08604 7.59703 16.37401 -0.119024 -0.141124 -0.123887
1.18209 3.56534 15.76766 -0.017759 -0.028187 -0.001143
1.64666 6.29193 14.68023 0.240498 0.062508 0.243146
6.62538 4.77899 17.90595 -0.793726 0.554850 0.066312
4.28371 6.15034 18.09884 1.618121 -1.497754 2.146912
0.97890 1.10553 2.51757 -0.000077 -0.002626 0.004599
1.91994 2.91559 1.70414 0.007162 -0.012216 0.016877
0.90863 5.97807 2.57133 -0.000442 -0.005974 0.009124
2.02044 7.69333 1.66475 0.001170 -0.011184 0.031065
5.74587 0.83143 2.53578 0.001149 -0.013228 -0.013223
6.68857 2.58671 1.68167 0.000747 -0.006538 0.022300
5.74850 5.70069 2.54215 0.005774 -0.005375 0.006647
6.74205 7.43679 1.66582 0.007433 -0.014245 0.027992
5.99298 2.22239 13.12017 -0.045597 -0.036777 0.037767
0.79347 0.14359 14.50203 -0.095382 -0.054664 -0.028225
7.48421 8.35790 16.28080 0.080427 -0.075414 -0.008862
1.44708 2.62235 15.80476 0.005237 0.023667 -0.011806
1.15117 5.98059 15.45806 -0.014616 0.002500 0.104067
7.53270 5.12099 17.98614 -0.228337 0.256856 -0.358624
4.83894 5.95062 18.85653 0.033277 0.448711 0.228082
3.90325 6.34686 17.18629 -0.666999 0.419685 -1.439991
-----------------------------------------------------------------------------------
total drift: 0.033446 0.042760 0.037484
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.4466037212 eV
energy without entropy= -844.5940120381 energy(sigma->0) = -844.49573983
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.502 2.120
4 0.627 0.982 0.504 2.113
5 0.624 0.996 0.530 2.149
6 0.619 0.975 0.509 2.103
7 0.603 0.918 0.465 1.986
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.953 0.472 2.048
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.119
13 0.619 0.974 0.508 2.102
14 0.625 0.990 0.519 2.134
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.045
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.616 0.922 0.446 1.983
25 0.629 0.983 0.501 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.519 2.116
28 0.600 0.896 0.437 1.933
29 0.623 0.955 0.472 2.051
30 0.620 0.949 0.471 2.041
31 0.590 0.812 0.365 1.766
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.973 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.234 2.999 0.006 4.238
40 1.235 2.990 0.006 4.230
41 1.234 2.975 0.005 4.214
42 1.234 2.991 0.005 4.230
43 1.238 3.002 0.006 4.246
44 1.235 2.992 0.006 4.232
45 1.240 2.970 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.237 2.985 0.006 4.228
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.242 2.986 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.232 3.001 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.232
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.944 0.006 4.192
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.990 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.996 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.242 2.941 0.007 4.189
77 1.231 3.005 0.005 4.241
78 1.243 2.968 0.007 4.219
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.229 2.967 0.004 4.200
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.950 0.005 4.189
87 1.229 3.008 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.243 2.954 0.006 4.202
93 1.230 3.008 0.005 4.243
94 1.244 2.918 0.005 4.167
95 1.228 2.976 0.004 4.209
96 1.246 2.976 0.010 4.232
97 1.244 2.948 0.011 4.202
98 1.246 2.956 0.011 4.213
99 1.244 2.960 0.011 4.215
100 1.240 2.943 0.009 4.192
101 1.225 2.998 0.008 4.231
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 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.150 0.006 0.000 0.157
116 0.147 0.006 0.000 0.153
117 0.125 0.008 0.000 0.133
--------------------------------------------------
tot 108.04 238.99 15.92 362.95
total amount of memory used by VASP MPI-rank0 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1097.675
User time (sec): 881.699
System time (sec): 215.976
Elapsed time (sec): 1098.636
Maximum memory used (kb): 948240.
Average memory used (kb): N/A
Minor page faults: 347668
Major page faults: 0
Voluntary context switches: 24743