iterations/neb0_image05_iter84_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 2025.07.02 05:02:31
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 0.301 0.087 0.608- 55 1.63 45 1.63 35 1.64 78 1.65
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.346 0.536- 39 1.63 43 1.64 35 1.66 41 1.67
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.336 0.591 0.616- 39 1.61 94 1.63 99 1.64 51 1.64
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.838 0.539- 51 1.62 57 1.62 55 1.63 59 1.64
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.809 0.126 0.618- 66 1.64 76 1.65 47 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 0.355 0.536- 72 1.58 74 1.60 70 1.62 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 0.819 0.660 0.652- 92 1.62 97 1.65 82 1.66 62 1.69
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.857 0.545- 90 1.64 82 1.64 88 1.69 86 1.73
29 0.965 0.389 0.651- 98 1.63 70 1.63 62 1.67 47 1.67
30 0.537 0.226 0.651- 95 1.62 78 1.63 96 1.65 76 1.68
31 0.568 0.521 0.705- 95 1.66 92 1.68 100 1.69 94 1.72 101 2.07
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.301 0.184 0.551- 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 0.352 0.434 0.595- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.67
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.406 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.149 0.071 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.233 0.659- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.380 0.686 0.562- 14 1.62 10 1.64
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.374 0.943 0.592- 3 1.63 14 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.184 0.863 0.520- 12 1.63 14 1.64
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.924 0.540 0.680- 29 1.67 24 1.69
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.782 0.204 0.557- 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 0.922 0.431 0.586- 21 1.62 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 0.704 0.437 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.663 0.109 0.653- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.389 0.153 0.662- 30 1.63 3 1.65
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.837 0.721 0.586- 28 1.64 24 1.66
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.880 0.981 0.595- 17 1.66 28 1.73
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.69
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.672 0.581 0.653- 24 1.62 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.428 0.601 0.674- 10 1.63 31 1.72
95 0.552 0.353 0.695- 30 1.62 31 1.66
96 0.538 0.272 0.583- 110 0.99 30 1.65
97 0.836 0.783 0.699- 112 0.97 24 1.65
98 0.121 0.368 0.673- 113 0.98 29 1.63
99 0.183 0.650 0.632- 114 0.97 10 1.64
100 0.674 0.532 0.762- 115 0.98 31 1.69
101 0.441 0.574 0.772- 116 0.98 117 0.99 31 2.07
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.612 0.228 0.561- 96 0.99
111 0.077 0.014 0.619- 45 0.98
112 0.776 0.862 0.695- 97 0.97
113 0.150 0.272 0.674- 98 0.98
114 0.131 0.609 0.663- 99 0.97
115 0.772 0.527 0.752- 100 0.98
116 0.504 0.620 0.798- 101 0.98
117 0.380 0.636 0.750- 101 0.99
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
0.300792380 0.087415140 0.608198420
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342866570 0.345629980 0.536267750
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.335522510 0.590984770 0.616380780
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343464120 0.838317160 0.538914110
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.809415020 0.125623680 0.618026290
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835958310 0.354924630 0.536029730
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.818502100 0.659678820 0.651800120
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838572980 0.857454660 0.545056200
0.964526910 0.389316050 0.650971750
0.536828590 0.225956000 0.651153720
0.568288540 0.521408580 0.704519980
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.300691150 0.183903840 0.550757200
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.352313090 0.434445680 0.595150410
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195579080 0.405760310 0.513505480
0.264636230 0.071637870 0.356300840
0.149140000 0.071103490 0.636555060
0.011309780 0.146078830 0.336132900
0.896149460 0.232835070 0.659132390
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.380278050 0.686170170 0.561738690
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.373764110 0.942706360 0.591716040
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184046210 0.862945230 0.519662730
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.924059840 0.540029010 0.680382260
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.782022220 0.203793990 0.557096940
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.921529030 0.430851550 0.586042790
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703805900 0.437400880 0.514297220
0.756106810 0.098888730 0.359836870
0.663489550 0.109370730 0.653207730
0.505562790 0.187344010 0.337930610
0.389089650 0.152540450 0.661724960
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.837163500 0.720684470 0.586097240
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.880431250 0.980607690 0.595101980
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690421230 0.907000030 0.519261330
0.773522520 0.623413830 0.359786520
0.672079750 0.581116540 0.652865220
0.517488120 0.682834440 0.334225970
0.428389490 0.600761090 0.674288490
0.551803230 0.352856100 0.695195830
0.537581680 0.272274100 0.583208890
0.835897020 0.782924840 0.699327420
0.121270710 0.368410390 0.673440540
0.182811030 0.649931310 0.631851570
0.674408510 0.531887200 0.761618050
0.441029270 0.573783010 0.771637330
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
0.611602190 0.228320770 0.561024760
0.077449030 0.014465590 0.618853260
0.775831090 0.862171740 0.695478340
0.150150160 0.272271650 0.673798190
0.131228300 0.609400500 0.663164410
0.771883230 0.527138450 0.752100020
0.504134900 0.620462140 0.797719080
0.380363790 0.636408020 0.750185670
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
0.30079238 0.08741514 0.60819842
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34286657 0.34562998 0.53626775
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33552251 0.59098477 0.61638078
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34346412 0.83831716 0.53891411
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.80941502 0.12562368 0.61802629
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83595831 0.35492463 0.53602973
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81850210 0.65967882 0.65180012
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83857298 0.85745466 0.54505620
0.96452691 0.38931605 0.65097175
0.53682859 0.22595600 0.65115372
0.56828854 0.52140858 0.70451998
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30069115 0.18390384 0.55075720
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35231309 0.43444568 0.59515041
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19557908 0.40576031 0.51350548
0.26463623 0.07163787 0.35630084
0.14914000 0.07110349 0.63655506
0.01130978 0.14607883 0.33613290
0.89614946 0.23283507 0.65913239
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38027805 0.68617017 0.56173869
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37376411 0.94270636 0.59171604
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18404621 0.86294523 0.51966273
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92405984 0.54002901 0.68038226
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78202222 0.20379399 0.55709694
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92152903 0.43085155 0.58604279
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70380590 0.43740088 0.51429722
0.75610681 0.09888873 0.35983687
0.66348955 0.10937073 0.65320773
0.50556279 0.18734401 0.33793061
0.38908965 0.15254045 0.66172496
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83716350 0.72068447 0.58609724
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88043125 0.98060769 0.59510198
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69042123 0.90700003 0.51926133
0.77352252 0.62341383 0.35978652
0.67207975 0.58111654 0.65286522
0.51748812 0.68283444 0.33422597
0.42838949 0.60076109 0.67428849
0.55180323 0.35285610 0.69519583
0.53758168 0.27227410 0.58320889
0.83589702 0.78292484 0.69932742
0.12127071 0.36841039 0.67344054
0.18281103 0.64993131 0.63185157
0.67440851 0.53188720 0.76161805
0.44102927 0.57378301 0.77163733
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
0.61160219 0.22832077 0.56102476
0.07744903 0.01446559 0.61885326
0.77583109 0.86217174 0.69547834
0.15015016 0.27227165 0.67379819
0.13122830 0.60940050 0.66316441
0.77188323 0.52713845 0.75210002
0.50413490 0.62046214 0.79771908
0.38036379 0.63640802 0.75018567
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.93101720 0.85180110 14.24867796
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34100158 3.36792913 12.56350924
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.26943870 5.75874471 14.44037167
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34682429 8.16883067 12.62550732
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.88719897 1.22411734 14.47892215
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14584528 3.45849917 12.55793298
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.97574638 6.42812152 15.27016464
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17132346 8.35531259 12.76940224
9.39865886 3.79362017 15.25075785
5.23102957 2.20178757 15.25502098
5.53758539 5.08077205 16.50526865
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.93003079 1.79201787 12.90296344
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.43305149 4.23337773 13.94299336
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90578514 3.95385830 12.03024206
2.57870011 0.69806233 8.34730206
1.45326788 0.69285516 14.91300825
0.11020612 1.42343886 7.87481402
8.73236711 2.26881943 15.44194271
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.70555101 6.68626171 13.16023427
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.64207709 9.18603244 13.86253404
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79340517 8.40881446 12.17449215
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.00433478 5.26221548 15.93977786
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.62027476 1.98583385 13.05148884
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97967376 4.19835538 13.72962295
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85810991 4.26217414 12.04879070
7.36774671 0.96360343 8.43014304
6.46525449 1.06574339 15.30314167
4.92636561 1.82553998 7.91693019
3.79141406 1.48640296 15.50268061
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.15758904 7.02258009 13.73089859
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.57920384 9.55535513 13.94185875
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.72768540 8.83809853 12.16508828
7.53745096 6.07474385 8.42896346
6.54896015 5.66258552 15.29511746
5.04256984 6.65375729 7.83013907
4.17436428 5.85400830 15.79701497
5.37694725 3.43834275 16.28682544
5.23836792 2.65312596 13.66323125
8.14524805 7.62907018 16.38361901
1.18170060 3.58990873 15.77714947
1.78136918 6.33313866 14.80281639
6.57165233 5.18287908 17.84294396
4.29753034 5.59112526 18.07767244
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
5.95964745 2.22483065 13.14350855
0.75468813 0.14095734 14.49829614
7.55994641 8.40127733 16.29344400
1.46311121 2.65310208 15.78552838
1.27873055 5.93819348 15.53640358
7.52147720 5.13660574 17.61995860
4.91245179 6.04598164 18.68870734
3.70638649 6.20136340 17.57510982
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2901
total energy-change (2. order) : 0.4227182E+04 (-0.2387569E+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 = 46210.24165335
-Hartree energ DENC = -76319.58870737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22796105
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01253801
eigenvalues EBANDS = -1936.77142307
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.18193838 eV
energy without entropy = 4227.16940037 energy(sigma->0) = 4227.17775904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4655550E+04 (-0.4558821E+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 = 46210.24165335
-Hartree energ DENC = -76319.58870737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22796105
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02223288
eigenvalues EBANDS = -6592.33118447
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.36812815 eV
energy without entropy = -428.39036103 energy(sigma->0) = -428.37553911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140506E+03 (-0.5118068E+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 = 46210.24165335
-Hartree energ DENC = -76319.58870737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22796105
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.09108106
eigenvalues EBANDS = -7106.45059164
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.41868715 eV
energy without entropy = -942.50976821 energy(sigma->0) = -942.44904750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1232507E+02 (-0.1227782E+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 = 46210.24165335
-Hartree energ DENC = -76319.58870737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22796105
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.09837554
eigenvalues EBANDS = -7118.78295279
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.74375381 eV
energy without entropy = -954.84212935 energy(sigma->0) = -954.77654566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4060000E+00 (-0.4054651E+00)
number of electron 559.9999925 magnetization
augmentation part 51.8779284 magnetization
Broyden mixing:
rms(total) = 0.81072E+01 rms(broyden)= 0.81016E+01
rms(prec ) = 0.84193E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.24165335
-Hartree energ DENC = -76319.58870737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22796105
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.09702716
eigenvalues EBANDS = -7119.18760441
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.14975381 eV
energy without entropy = -955.24678097 energy(sigma->0) = -955.18209619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1079174E+03 (-0.4694525E+02)
number of electron 559.9999937 magnetization
augmentation part 42.2491198 magnetization
Broyden mixing:
rms(total) = 0.37443E+01 rms(broyden)= 0.37420E+01
rms(prec ) = 0.37780E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.24165335
-Hartree energ DENC = -77639.10591708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.93340770
PAW double counting = 45814.21282953 -45417.52250521
entropy T*S EENTRO = 0.11556884
eigenvalues EBANDS = -5751.82459887
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23239075 eV
energy without entropy = -847.34795959 energy(sigma->0) = -847.27091370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4837718E+00 (-0.1482327E+01)
number of electron 559.9999934 magnetization
augmentation part 41.5599811 magnetization
Broyden mixing:
rms(total) = 0.14643E+01 rms(broyden)= 0.14641E+01
rms(prec ) = 0.14932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
1.2788 1.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.24165335
-Hartree energ DENC = -77861.67443060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.04407038
PAW double counting = 65293.50945625 -64896.49134386
entropy T*S EENTRO = 0.06826656
eigenvalues EBANDS = -5540.16346206
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74861899 eV
energy without entropy = -846.81688555 energy(sigma->0) = -846.77137451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3783816E+00 (-0.9879803E-01)
number of electron 559.9999929 magnetization
augmentation part 41.7608623 magnetization
Broyden mixing:
rms(total) = 0.61266E+00 rms(broyden)= 0.61244E+00
rms(prec ) = 0.63464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4805
1.0676 1.0676 2.3062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.24165335
-Hartree energ DENC = -77970.43567208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.02172890
PAW double counting = 75333.00922121 -74936.00709817
entropy T*S EENTRO = 0.10951124
eigenvalues EBANDS = -5435.02675285
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37023741 eV
energy without entropy = -846.47974865 energy(sigma->0) = -846.40674116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4020
total energy-change (2. order) : 0.2860986E-01 (-0.7655908E-01)
number of electron 559.9999935 magnetization
augmentation part 41.7257478 magnetization
Broyden mixing:
rms(total) = 0.18019E+00 rms(broyden)= 0.17967E+00
rms(prec ) = 0.19999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3363
2.4744 1.0921 1.0921 0.6864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.24165335
-Hartree energ DENC = -78077.07691167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.05405216
PAW double counting = 82128.67855850 -81732.14030297
entropy T*S EENTRO = 0.07364458
eigenvalues EBANDS = -5332.88949251
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34162755 eV
energy without entropy = -846.41527213 energy(sigma->0) = -846.36617575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) : 0.3010049E-01 (-0.3325722E-01)
number of electron 559.9999933 magnetization
augmentation part 41.6936536 magnetization
Broyden mixing:
rms(total) = 0.16314E+00 rms(broyden)= 0.16270E+00
rms(prec ) = 0.18271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
2.5218 1.1107 1.1107 0.6080 0.6080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.24165335
-Hartree energ DENC = -78109.58496937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07639815
PAW double counting = 82880.44857558 -82483.97805189
entropy T*S EENTRO = 0.07790659
eigenvalues EBANDS = -5301.31021047
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.31152707 eV
energy without entropy = -846.38943366 energy(sigma->0) = -846.33749593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.1843204E-01 (-0.7354941E-02)
number of electron 559.9999934 magnetization
augmentation part 41.6797413 magnetization
Broyden mixing:
rms(total) = 0.12117E+00 rms(broyden)= 0.12060E+00
rms(prec ) = 0.14293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1091
2.5251 1.1351 1.1351 0.7825 0.7825 0.2940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.24165335
-Hartree energ DENC = -78119.13334342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31182188
PAW double counting = 82911.97817877 -82515.49986962
entropy T*S EENTRO = 0.08747035
eigenvalues EBANDS = -5291.99617733
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29309503 eV
energy without entropy = -846.38056538 energy(sigma->0) = -846.32225182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.3004856E-01 (-0.5523446E-02)
number of electron 559.9999935 magnetization
augmentation part 41.6773869 magnetization
Broyden mixing:
rms(total) = 0.98718E-01 rms(broyden)= 0.98519E-01
rms(prec ) = 0.11961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0480
2.5299 1.1890 1.1183 0.8901 0.8901 0.3594 0.3594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.24165335
-Hartree energ DENC = -78130.81610414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42208777
PAW double counting = 82710.76950367 -82314.25307842
entropy T*S EENTRO = 0.11291919
eigenvalues EBANDS = -5280.45719890
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26304647 eV
energy without entropy = -846.37596567 energy(sigma->0) = -846.30068620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3687
total energy-change (2. order) : 0.1516310E-01 (-0.3491798E-02)
number of electron 559.9999933 magnetization
augmentation part 41.6747476 magnetization
Broyden mixing:
rms(total) = 0.58132E-01 rms(broyden)= 0.57722E-01
rms(prec ) = 0.71525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0350
2.5419 1.3017 1.0026 1.0026 1.0807 0.7109 0.3198 0.3198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.24165335
-Hartree energ DENC = -78140.40598645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49234259
PAW double counting = 82578.53844802 -82181.99653558
entropy T*S EENTRO = 0.12087814
eigenvalues EBANDS = -5270.95585445
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24788338 eV
energy without entropy = -846.36876152 energy(sigma->0) = -846.28817609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.5390945E-02 (-0.2507860E-02)
number of electron 559.9999932 magnetization
augmentation part 41.6745708 magnetization
Broyden mixing:
rms(total) = 0.47659E-01 rms(broyden)= 0.47353E-01
rms(prec ) = 0.57079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0303
2.5404 1.6626 0.9752 0.9752 0.9989 0.9989 0.4511 0.3353 0.3353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.24165335
-Hartree energ DENC = -78152.53137642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57184891
PAW double counting = 82453.47042961 -82056.90286155
entropy T*S EENTRO = 0.12583609
eigenvalues EBANDS = -5258.93519342
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24249243 eV
energy without entropy = -846.36832853 energy(sigma->0) = -846.28443780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4292221E-02 (-0.1356510E-02)
number of electron 559.9999932 magnetization
augmentation part 41.6711987 magnetization
Broyden mixing:
rms(total) = 0.29015E-01 rms(broyden)= 0.28871E-01
rms(prec ) = 0.40585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1069
2.5761 2.4989 1.0111 1.0111 1.0534 1.0534 0.8139 0.3963 0.3276 0.3276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.24165335
-Hartree energ DENC = -78164.56302053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68706329
PAW double counting = 82276.74187437 -81880.14481683
entropy T*S EENTRO = 0.12891896
eigenvalues EBANDS = -5247.04704381
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23820021 eV
energy without entropy = -846.36711917 energy(sigma->0) = -846.28117320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3425614E-02 (-0.1206267E-02)
number of electron 559.9999932 magnetization
augmentation part 41.6714276 magnetization
Broyden mixing:
rms(total) = 0.23483E-01 rms(broyden)= 0.23244E-01
rms(prec ) = 0.30621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0930
2.6153 2.5121 1.0414 1.0414 1.0743 1.0743 0.8121 0.8121 0.3851 0.3275
0.3275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.24165335
-Hartree energ DENC = -78184.92986954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80673830
PAW double counting = 82067.02269547 -81670.37394217
entropy T*S EENTRO = 0.13458058
eigenvalues EBANDS = -5226.85380158
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23477460 eV
energy without entropy = -846.36935518 energy(sigma->0) = -846.27963479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2880614E-03 (-0.6918074E-03)
number of electron 559.9999932 magnetization
augmentation part 41.6729518 magnetization
Broyden mixing:
rms(total) = 0.13951E-01 rms(broyden)= 0.13878E-01
rms(prec ) = 0.20203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0724
2.7440 2.5084 1.0510 1.0510 1.1414 1.1414 0.8399 0.8399 0.4900 0.3269
0.3269 0.4083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.24165335
-Hartree energ DENC = -78191.46823371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82112160
PAW double counting = 82069.84605346 -81673.18959121
entropy T*S EENTRO = 0.13601889
eigenvalues EBANDS = -5220.33925602
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23506266 eV
energy without entropy = -846.37108155 energy(sigma->0) = -846.28040229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1094062E-02 (-0.1502008E-03)
number of electron 559.9999932 magnetization
augmentation part 41.6737017 magnetization
Broyden mixing:
rms(total) = 0.10153E-01 rms(broyden)= 0.10139E-01
rms(prec ) = 0.15581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
3.1028 2.5542 1.0514 1.0514 1.4032 1.0769 1.0769 1.0932 0.6467 0.6467
0.3270 0.3270 0.3918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.24165335
-Hartree energ DENC = -78198.94535935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84008134
PAW double counting = 82074.26770896 -81677.60313325
entropy T*S EENTRO = 0.13736273
eigenvalues EBANDS = -5212.89164151
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23615672 eV
energy without entropy = -846.37351946 energy(sigma->0) = -846.28194430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.3174634E-02 (-0.1524306E-03)
number of electron 559.9999932 magnetization
augmentation part 41.6732609 magnetization
Broyden mixing:
rms(total) = 0.67277E-02 rms(broyden)= 0.67062E-02
rms(prec ) = 0.97501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1681
3.5894 2.5816 1.9209 1.0335 1.0335 1.0853 1.0853 1.0256 0.7342 0.6095
0.6095 0.3270 0.3270 0.3920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.24165335
-Hartree energ DENC = -78209.87407438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87851321
PAW double counting = 82090.95151298 -81694.28224111
entropy T*S EENTRO = 0.13874013
eigenvalues EBANDS = -5202.01060653
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23933135 eV
energy without entropy = -846.37807148 energy(sigma->0) = -846.28557806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.2572696E-02 (-0.1123605E-03)
number of electron 559.9999932 magnetization
augmentation part 41.6729975 magnetization
Broyden mixing:
rms(total) = 0.55935E-02 rms(broyden)= 0.55747E-02
rms(prec ) = 0.73460E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1994
4.0152 2.5794 2.1465 1.0483 1.0483 1.1021 1.1021 0.9828 0.9828 0.7159
0.7159 0.3270 0.3270 0.3927 0.5049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.24165335
-Hartree energ DENC = -78215.82868632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89465036
PAW double counting = 82108.33952857 -81711.67120027
entropy T*S EENTRO = 0.13997095
eigenvalues EBANDS = -5196.07499169
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24190405 eV
energy without entropy = -846.38187500 energy(sigma->0) = -846.28856103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2216059E-02 (-0.5206996E-04)
number of electron 559.9999932 magnetization
augmentation part 41.6727373 magnetization
Broyden mixing:
rms(total) = 0.47643E-02 rms(broyden)= 0.47558E-02
rms(prec ) = 0.59940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2479
4.5866 2.6272 2.2847 1.5469 1.0353 1.0353 1.1098 1.1098 0.8537 0.7810
0.7810 0.3270 0.3270 0.3924 0.6184 0.5509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.24165335
-Hartree energ DENC = -78219.73169083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90098096
PAW double counting = 82124.97309108 -81728.30803646
entropy T*S EENTRO = 0.14061814
eigenvalues EBANDS = -5192.17790734
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24412011 eV
energy without entropy = -846.38473825 energy(sigma->0) = -846.29099282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1503441E-02 (-0.1766504E-04)
number of electron 559.9999932 magnetization
augmentation part 41.6725123 magnetization
Broyden mixing:
rms(total) = 0.34890E-02 rms(broyden)= 0.34642E-02
rms(prec ) = 0.44197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
5.2514 2.8032 2.5605 1.4766 1.0385 1.0385 0.9993 0.9993 0.8807 0.8807
0.8994 0.8001 0.6959 0.3270 0.3270 0.3921 0.5268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.24165335
-Hartree energ DENC = -78222.27306543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90451123
PAW double counting = 82132.80827009 -81736.14597456
entropy T*S EENTRO = 0.14067774
eigenvalues EBANDS = -5189.63886696
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24562355 eV
energy without entropy = -846.38630129 energy(sigma->0) = -846.29251613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.7189685E-03 (-0.1536977E-04)
number of electron 559.9999932 magnetization
augmentation part 41.6723490 magnetization
Broyden mixing:
rms(total) = 0.21988E-02 rms(broyden)= 0.21812E-02
rms(prec ) = 0.26283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2940
5.6112 2.8058 2.5008 1.7207 1.0433 1.0433 1.1326 1.1326 0.9877 0.8498
0.8498 0.6804 0.6804 0.6844 0.3270 0.3270 0.3921 0.5225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.24165335
-Hartree energ DENC = -78223.34388648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90600550
PAW double counting = 82141.40702725 -81744.74642663
entropy T*S EENTRO = 0.14060822
eigenvalues EBANDS = -5188.56849473
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24634252 eV
energy without entropy = -846.38695074 energy(sigma->0) = -846.29321193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.4345364E-03 (-0.7356213E-05)
number of electron 559.9999932 magnetization
augmentation part 41.6724649 magnetization
Broyden mixing:
rms(total) = 0.20943E-02 rms(broyden)= 0.20799E-02
rms(prec ) = 0.26632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3267
6.0996 3.0559 2.5362 1.8984 1.0421 1.0421 1.1718 1.1718 0.9984 0.9984
0.8628 0.8628 0.6630 0.6630 0.3270 0.3270 0.3920 0.5703 0.5254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.24165335
-Hartree energ DENC = -78224.11813770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90531041
PAW double counting = 82136.38655468 -81739.72504209
entropy T*S EENTRO = 0.14054152
eigenvalues EBANDS = -5187.79482821
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24677706 eV
energy without entropy = -846.38731858 energy(sigma->0) = -846.29362423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.3284341E-03 (-0.4414520E-05)
number of electron 559.9999932 magnetization
augmentation part 41.6724966 magnetization
Broyden mixing:
rms(total) = 0.96134E-03 rms(broyden)= 0.94393E-03
rms(prec ) = 0.11325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3888
7.0376 2.9594 2.5244 2.4439 1.0421 1.0421 1.2887 1.0854 1.0854 1.0043
1.0043 0.9100 0.9100 0.6787 0.6787 0.3270 0.3270 0.3920 0.5373 0.4972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.24165335
-Hartree energ DENC = -78224.36098216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90499916
PAW double counting = 82136.95387990 -81740.29268037
entropy T*S EENTRO = 0.14044752
eigenvalues EBANDS = -5187.55159387
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24710549 eV
energy without entropy = -846.38755300 energy(sigma->0) = -846.29392133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.1762753E-03 (-0.1530280E-05)
number of electron 559.9999932 magnetization
augmentation part 41.6724831 magnetization
Broyden mixing:
rms(total) = 0.47999E-03 rms(broyden)= 0.47661E-03
rms(prec ) = 0.60822E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3923
7.1874 3.2311 2.5373 2.2782 1.6814 1.0434 1.0434 1.0594 1.0594 1.0518
1.0518 0.9056 0.9056 0.3270 0.3270 0.7470 0.6654 0.6654 0.3920 0.5709
0.5079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.24165335
-Hartree energ DENC = -78224.65110216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90624672
PAW double counting = 82134.79208704 -81738.13034946
entropy T*S EENTRO = 0.14039080
eigenvalues EBANDS = -5187.26337906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24728176 eV
energy without entropy = -846.38767257 energy(sigma->0) = -846.29407870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.6431797E-04 (-0.3870469E-06)
number of electron 559.9999932 magnetization
augmentation part 41.6724870 magnetization
Broyden mixing:
rms(total) = 0.36024E-03 rms(broyden)= 0.35925E-03
rms(prec ) = 0.44786E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4453
7.5839 3.5923 2.6120 2.3349 2.3349 1.0398 1.0398 1.1339 1.1339 1.0492
1.0492 0.9033 0.9033 0.8449 0.8449 0.3270 0.3270 0.6530 0.6530 0.3920
0.5411 0.5027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.24165335
-Hartree energ DENC = -78224.64344953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90615170
PAW double counting = 82135.33621076 -81738.67452709
entropy T*S EENTRO = 0.14033872
eigenvalues EBANDS = -5187.27089499
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24734608 eV
energy without entropy = -846.38768480 energy(sigma->0) = -846.29412566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.4783417E-04 (-0.3282020E-06)
number of electron 559.9999932 magnetization
augmentation part 41.6724902 magnetization
Broyden mixing:
rms(total) = 0.39408E-03 rms(broyden)= 0.39287E-03
rms(prec ) = 0.51521E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4551
7.8276 3.7968 2.6414 2.6414 2.0360 1.2841 1.2841 1.0404 1.0404 0.8936
0.8936 1.0360 1.0360 0.9212 0.9212 0.3270 0.3270 0.6804 0.6804 0.7053
0.3920 0.5563 0.5056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.24165335
-Hartree energ DENC = -78224.68127033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90630481
PAW double counting = 82135.11719600 -81738.45531371
entropy T*S EENTRO = 0.14030310
eigenvalues EBANDS = -5187.23343814
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24739392 eV
energy without entropy = -846.38769701 energy(sigma->0) = -846.29416162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1062974E-04 (-0.1841823E-06)
number of electron 559.9999932 magnetization
augmentation part 41.6724859 magnetization
Broyden mixing:
rms(total) = 0.19111E-03 rms(broyden)= 0.18539E-03
rms(prec ) = 0.23379E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4632
7.8007 3.9125 2.7352 2.7352 1.9145 1.9145 1.0406 1.0406 1.1547 1.1547
1.0835 1.0835 0.8797 0.8797 0.3270 0.3270 0.8718 0.7902 0.7121 0.7121
0.3920 0.5730 0.5730 0.5095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.24165335
-Hartree energ DENC = -78224.70941888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90635749
PAW double counting = 82134.85258595 -81738.19069340
entropy T*S EENTRO = 0.14027513
eigenvalues EBANDS = -5187.20533517
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24740455 eV
energy without entropy = -846.38767968 energy(sigma->0) = -846.29416292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5884242E-05 (-0.1123015E-06)
number of electron 559.9999932 magnetization
augmentation part 41.6724859 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.24165335
-Hartree energ DENC = -78224.70599505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90643969
PAW double counting = 82134.81309833 -81738.15120789
entropy T*S EENTRO = 0.14025004
eigenvalues EBANDS = -5187.20881990
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24741043 eV
energy without entropy = -846.38766047 energy(sigma->0) = -846.29416044
--------------------------------------------------------------------------------------------------------
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 -90.0655 2 -90.0753 3 -90.1160 4 -89.8525 5 -89.8802
6 -90.0498 7 -90.2696 8 -89.9716 9 -90.0134 10 -89.8264
11 -89.8532 12 -90.2125 13 -90.0471 14 -90.1243 15 -90.2097
16 -90.0328 17 -91.0251 18 -89.8560 19 -90.1820 20 -90.0113
21 -90.3134 22 -89.9827 23 -89.9338 24 -90.4260 25 -89.8571
26 -90.3446 27 -90.0218 28 -91.0580 29 -90.6590 30 -90.4505
31 -90.5092 32 -75.4040 33 -76.0896 34 -75.9414 35 -75.9415
36 -76.4021 37 -75.8925 38 -75.9288 39 -75.7257 40 -75.9228
41 -76.0893 42 -75.9438 43 -75.6314 44 -75.9417 45 -76.1990
46 -75.9160 47 -76.5611 48 -75.3824 49 -75.8386 50 -75.8894
51 -75.9742 52 -76.3909 53 -75.9937 54 -75.9537 55 -76.0856
56 -75.9278 57 -76.1016 58 -75.9394 59 -76.1627 60 -75.8744
61 -75.8261 62 -76.4166 63 -75.3922 64 -76.2716 65 -75.8972
66 -76.7646 67 -76.4333 68 -76.1967 69 -75.8810 70 -76.4531
71 -75.9373 72 -76.1993 73 -75.9321 74 -76.3529 75 -75.9968
76 -76.5447 77 -76.0421 78 -76.1760 79 -75.3866 80 -75.8541
81 -75.8654 82 -76.3538 83 -76.4373 84 -75.9841 85 -75.9239
86 -76.7435 87 -75.9446 88 -76.3242 89 -75.9423 90 -76.2912
91 -75.8992 92 -75.7400 93 -75.9235 94 -75.8207 95 -76.1190
96 -76.3509 97 -76.1418 98 -76.2346 99 -75.8116 100 -75.5307
101 -77.6195 102 -38.8862 103 -40.6345 104 -38.8973 105 -40.6182
106 -38.8685 107 -40.6589 108 -38.8833 109 -40.6650 110 -40.2469
111 -40.1348 112 -40.4363 113 -40.1247 114 -39.9661 115 -39.7492
116 -41.0375 117 -40.8605
E-fermi : -2.2345 XC(G=0): -6.1280 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.3871 2.00000
2 -22.2247 2.00000
3 -21.6611 2.00000
4 -21.6292 2.00000
5 -21.4987 2.00000
6 -21.4615 2.00000
7 -21.3741 2.00000
8 -21.3348 2.00000
9 -21.2807 2.00000
10 -21.2494 2.00000
11 -21.2365 2.00000
12 -21.2038 2.00000
13 -21.1955 2.00000
14 -21.1439 2.00000
15 -21.0415 2.00000
16 -20.9664 2.00000
17 -20.9345 2.00000
18 -20.9046 2.00000
19 -20.8667 2.00000
20 -20.7814 2.00000
21 -20.7217 2.00000
22 -20.7073 2.00000
23 -20.7009 2.00000
24 -20.6837 2.00000
25 -20.5865 2.00000
26 -20.5589 2.00000
27 -20.4653 2.00000
28 -20.4173 2.00000
29 -20.3616 2.00000
30 -20.3280 2.00000
31 -20.2877 2.00000
32 -20.2407 2.00000
33 -20.2222 2.00000
34 -20.2024 2.00000
35 -20.1523 2.00000
36 -20.1061 2.00000
37 -20.0832 2.00000
38 -20.0497 2.00000
39 -20.0345 2.00000
40 -19.9905 2.00000
41 -19.9690 2.00000
42 -19.9310 2.00000
43 -19.8862 2.00000
44 -19.8672 2.00000
45 -19.8277 2.00000
46 -19.8020 2.00000
47 -19.7904 2.00000
48 -19.7574 2.00000
49 -19.7274 2.00000
50 -19.7178 2.00000
51 -19.7077 2.00000
52 -19.6768 2.00000
53 -19.6647 2.00000
54 -19.6311 2.00000
55 -19.6274 2.00000
56 -19.6117 2.00000
57 -19.6059 2.00000
58 -19.5927 2.00000
59 -19.5735 2.00000
60 -19.5708 2.00000
61 -19.5662 2.00000
62 -19.5562 2.00000
63 -19.5508 2.00000
64 -19.5336 2.00000
65 -19.5227 2.00000
66 -19.4997 2.00000
67 -19.4878 2.00000
68 -19.4753 2.00000
69 -19.4078 2.00000
70 -19.2292 2.00000
71 -11.5082 2.00000
72 -11.0949 2.00000
73 -10.9890 2.00000
74 -10.7771 2.00000
75 -10.7126 2.00000
76 -10.6958 2.00000
77 -10.6624 2.00000
78 -10.6281 2.00000
79 -10.5907 2.00000
80 -10.5616 2.00000
81 -10.3986 2.00000
82 -10.3002 2.00000
83 -9.9011 2.00000
84 -9.8850 2.00000
85 -9.8784 2.00000
86 -9.7780 2.00000
87 -9.7493 2.00000
88 -9.7055 2.00000
89 -9.6488 2.00000
90 -9.6384 2.00000
91 -9.5014 2.00000
92 -9.4941 2.00000
93 -9.2967 2.00000
94 -8.9124 2.00000
95 -8.8767 2.00000
96 -8.8347 2.00000
97 -8.7435 2.00000
98 -8.7286 2.00000
99 -8.6670 2.00000
100 -8.6258 2.00000
101 -8.5419 2.00000
102 -8.5112 2.00000
103 -8.4532 2.00000
104 -8.3455 2.00000
105 -8.3262 2.00000
106 -8.2544 2.00000
107 -8.1645 2.00000
108 -8.0941 2.00000
109 -8.0434 2.00000
110 -7.9652 2.00000
111 -7.9493 2.00000
112 -7.9222 2.00000
113 -7.9056 2.00000
114 -7.8652 2.00000
115 -7.8163 2.00000
116 -7.8111 2.00000
117 -7.7713 2.00000
118 -7.7507 2.00000
119 -7.7336 2.00000
120 -7.7099 2.00000
121 -7.6881 2.00000
122 -7.6469 2.00000
123 -7.6234 2.00000
124 -7.6018 2.00000
125 -7.5636 2.00000
126 -7.5331 2.00000
127 -7.4884 2.00000
128 -7.4711 2.00000
129 -7.4381 2.00000
130 -7.4109 2.00000
131 -7.3697 2.00000
132 -7.3371 2.00000
133 -7.2994 2.00000
134 -7.2844 2.00000
135 -7.2622 2.00000
136 -7.1878 2.00000
137 -7.1238 2.00000
138 -7.0908 2.00000
139 -6.9927 2.00000
140 -6.9064 2.00000
141 -6.7525 2.00000
142 -6.4284 2.00000
143 -6.1610 2.00000
144 -6.0400 2.00000
145 -5.8034 2.00000
146 -5.6715 2.00000
147 -5.6529 2.00000
148 -5.5939 2.00000
149 -5.5426 2.00000
150 -5.5072 2.00000
151 -5.4786 2.00000
152 -5.4355 2.00000
153 -5.3881 2.00000
154 -5.3393 2.00000
155 -5.2961 2.00000
156 -5.2764 2.00000
157 -5.2720 2.00000
158 -5.2662 2.00000
159 -5.2436 2.00000
160 -5.2234 2.00000
161 -5.1860 2.00000
162 -5.1787 2.00000
163 -5.1480 2.00000
164 -5.1216 2.00000
165 -5.0782 2.00000
166 -5.0637 2.00000
167 -5.0416 2.00000
168 -4.9931 2.00000
169 -4.9455 2.00000
170 -4.9073 2.00000
171 -4.8810 2.00000
172 -4.8742 2.00000
173 -4.8404 2.00000
174 -4.8249 2.00000
175 -4.7977 2.00000
176 -4.7786 2.00000
177 -4.7736 2.00000
178 -4.7402 2.00000
179 -4.7090 2.00000
180 -4.6684 2.00000
181 -4.6507 2.00000
182 -4.6372 2.00000
183 -4.6187 2.00000
184 -4.6067 2.00000
185 -4.5753 2.00000
186 -4.5416 2.00000
187 -4.5250 2.00000
188 -4.5031 2.00000
189 -4.4918 2.00000
190 -4.4706 2.00000
191 -4.4658 2.00000
192 -4.4500 2.00000
193 -4.4180 2.00000
194 -4.3860 2.00000
195 -4.3711 2.00000
196 -4.3456 2.00000
197 -4.3282 2.00000
198 -4.3118 2.00000
199 -4.2648 2.00000
200 -4.2564 2.00000
201 -4.2319 2.00000
202 -4.2116 2.00000
203 -4.1675 2.00000
204 -4.1413 2.00000
205 -4.1170 2.00000
206 -4.1103 2.00000
207 -4.0835 2.00000
208 -4.0679 2.00000
209 -4.0555 2.00000
210 -4.0465 2.00000
211 -4.0161 2.00000
212 -3.9844 2.00000
213 -3.9736 2.00000
214 -3.9253 2.00000
215 -3.8992 2.00000
216 -3.8539 2.00000
217 -3.8426 2.00000
218 -3.8297 2.00000
219 -3.7767 2.00000
220 -3.7575 2.00000
221 -3.7427 2.00000
222 -3.7320 2.00000
223 -3.7196 2.00000
224 -3.6950 2.00000
225 -3.6687 2.00000
226 -3.6361 2.00000
227 -3.6149 2.00000
228 -3.5965 2.00000
229 -3.5734 2.00000
230 -3.5640 2.00000
231 -3.5515 2.00000
232 -3.5315 2.00000
233 -3.5217 2.00000
234 -3.5111 2.00000
235 -3.4897 2.00000
236 -3.4549 2.00000
237 -3.4154 2.00000
238 -3.3658 2.00000
239 -3.3592 2.00000
240 -3.3554 2.00000
241 -3.3190 2.00000
242 -3.3117 2.00000
243 -3.2924 2.00000
244 -3.2641 2.00000
245 -3.2269 2.00000
246 -3.2235 2.00000
247 -3.1951 2.00000
248 -3.1674 2.00000
249 -3.1291 2.00000
250 -3.1139 2.00000
251 -3.1004 2.00000
252 -3.0811 2.00000
253 -3.0702 2.00000
254 -3.0611 2.00000
255 -3.0221 2.00000
256 -2.9958 2.00000
257 -2.9584 2.00000
258 -2.9397 2.00001
259 -2.9103 2.00002
260 -2.9075 2.00002
261 -2.8941 2.00003
262 -2.8841 2.00004
263 -2.8498 2.00012
264 -2.8319 2.00020
265 -2.8070 2.00039
266 -2.7853 2.00069
267 -2.7532 2.00151
268 -2.6912 2.00576
269 -2.6697 2.00869
270 -2.6205 2.01992
271 -2.6039 2.02538
272 -2.5422 2.05183
273 -2.4852 2.07067
274 -2.4738 2.07066
275 -2.4626 2.06847
276 -2.4413 2.05660
277 -2.3907 1.97007
278 -2.3696 1.90219
279 -2.3322 1.72725
280 -2.3278 1.70207
281 2.6145 -0.00000
282 3.1644 0.00000
283 3.5703 0.00000
284 3.9225 0.00000
285 4.4154 0.00000
286 4.4464 0.00000
287 4.4647 0.00000
288 4.5595 0.00000
289 4.6602 0.00000
290 4.8572 0.00000
291 4.8746 0.00000
292 5.0749 0.00000
293 5.1602 0.00000
294 5.2584 0.00000
295 5.3268 0.00000
296 5.3651 0.00000
297 5.4027 0.00000
298 5.4810 0.00000
299 5.5250 0.00000
300 5.5577 0.00000
301 5.6071 0.00000
302 5.6803 0.00000
303 5.7598 0.00000
304 5.8600 0.00000
305 5.8703 0.00000
306 5.9227 0.00000
307 5.9549 0.00000
308 5.9966 0.00000
309 6.0826 0.00000
310 6.1353 0.00000
311 6.2413 0.00000
312 6.2994 0.00000
313 6.3460 0.00000
314 6.4012 0.00000
315 6.4190 0.00000
316 6.4588 0.00000
317 6.4799 0.00000
318 6.4976 0.00000
319 6.5467 0.00000
320 6.5638 0.00000
321 6.6232 0.00000
322 6.6530 0.00000
323 6.6699 0.00000
324 6.6755 0.00000
325 6.7150 0.00000
326 6.7423 0.00000
327 6.8008 0.00000
328 6.8323 0.00000
329 6.8356 0.00000
330 6.8990 0.00000
331 6.9152 0.00000
332 6.9431 0.00000
333 6.9739 0.00000
334 7.0013 0.00000
335 7.0583 0.00000
336 7.0753 0.00000
337 7.1052 0.00000
338 7.1221 0.00000
339 7.1374 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.3861 2.00000
2 -22.2079 2.00000
3 -21.7290 2.00000
4 -21.5680 2.00000
5 -21.4891 2.00000
6 -21.4096 2.00000
7 -21.4085 2.00000
8 -21.3877 2.00000
9 -21.2967 2.00000
10 -21.2423 2.00000
11 -21.1910 2.00000
12 -21.1668 2.00000
13 -21.1630 2.00000
14 -21.1164 2.00000
15 -21.0913 2.00000
16 -21.0689 2.00000
17 -21.0277 2.00000
18 -20.9764 2.00000
19 -20.9256 2.00000
20 -20.7426 2.00000
21 -20.7078 2.00000
22 -20.6749 2.00000
23 -20.6720 2.00000
24 -20.6254 2.00000
25 -20.5203 2.00000
26 -20.4651 2.00000
27 -20.4464 2.00000
28 -20.4248 2.00000
29 -20.3898 2.00000
30 -20.3801 2.00000
31 -20.3136 2.00000
32 -20.2453 2.00000
33 -20.2060 2.00000
34 -20.1328 2.00000
35 -20.1224 2.00000
36 -20.1090 2.00000
37 -20.0870 2.00000
38 -20.0528 2.00000
39 -20.0192 2.00000
40 -19.9938 2.00000
41 -19.9553 2.00000
42 -19.9108 2.00000
43 -19.8583 2.00000
44 -19.8522 2.00000
45 -19.8459 2.00000
46 -19.8183 2.00000
47 -19.7802 2.00000
48 -19.7667 2.00000
49 -19.7448 2.00000
50 -19.7243 2.00000
51 -19.7053 2.00000
52 -19.6819 2.00000
53 -19.6700 2.00000
54 -19.6541 2.00000
55 -19.6315 2.00000
56 -19.6145 2.00000
57 -19.6104 2.00000
58 -19.5924 2.00000
59 -19.5906 2.00000
60 -19.5792 2.00000
61 -19.5708 2.00000
62 -19.5655 2.00000
63 -19.5598 2.00000
64 -19.5477 2.00000
65 -19.5320 2.00000
66 -19.5082 2.00000
67 -19.4801 2.00000
68 -19.4762 2.00000
69 -19.4096 2.00000
70 -19.2368 2.00000
71 -11.2915 2.00000
72 -11.1747 2.00000
73 -11.0028 2.00000
74 -10.8860 2.00000
75 -10.8071 2.00000
76 -10.7005 2.00000
77 -10.4935 2.00000
78 -10.4701 2.00000
79 -10.4569 2.00000
80 -10.4309 2.00000
81 -10.3959 2.00000
82 -10.3213 2.00000
83 -10.3002 2.00000
84 -10.2772 2.00000
85 -10.1711 2.00000
86 -9.8071 2.00000
87 -9.7799 2.00000
88 -9.6995 2.00000
89 -9.5479 2.00000
90 -9.4152 2.00000
91 -9.1175 2.00000
92 -9.0910 2.00000
93 -9.0672 2.00000
94 -9.0464 2.00000
95 -8.9573 2.00000
96 -8.9203 2.00000
97 -8.8919 2.00000
98 -8.8714 2.00000
99 -8.7617 2.00000
100 -8.6767 2.00000
101 -8.6449 2.00000
102 -8.5069 2.00000
103 -8.4528 2.00000
104 -8.3595 2.00000
105 -8.3297 2.00000
106 -8.2794 2.00000
107 -8.1527 2.00000
108 -8.0468 2.00000
109 -8.0451 2.00000
110 -7.9637 2.00000
111 -7.9454 2.00000
112 -7.9385 2.00000
113 -7.8916 2.00000
114 -7.8070 2.00000
115 -7.8059 2.00000
116 -7.7820 2.00000
117 -7.7552 2.00000
118 -7.7487 2.00000
119 -7.7184 2.00000
120 -7.7095 2.00000
121 -7.7007 2.00000
122 -7.6309 2.00000
123 -7.5900 2.00000
124 -7.5694 2.00000
125 -7.5237 2.00000
126 -7.5129 2.00000
127 -7.5045 2.00000
128 -7.4695 2.00000
129 -7.4487 2.00000
130 -7.4212 2.00000
131 -7.3642 2.00000
132 -7.3555 2.00000
133 -7.3443 2.00000
134 -7.2967 2.00000
135 -7.2756 2.00000
136 -7.2401 2.00000
137 -7.1837 2.00000
138 -7.1000 2.00000
139 -6.9527 2.00000
140 -6.8969 2.00000
141 -6.7392 2.00000
142 -6.4714 2.00000
143 -6.1573 2.00000
144 -5.9638 2.00000
145 -5.8194 2.00000
146 -5.6478 2.00000
147 -5.6436 2.00000
148 -5.6260 2.00000
149 -5.5997 2.00000
150 -5.5126 2.00000
151 -5.4724 2.00000
152 -5.4237 2.00000
153 -5.3957 2.00000
154 -5.3708 2.00000
155 -5.3198 2.00000
156 -5.3086 2.00000
157 -5.2399 2.00000
158 -5.1998 2.00000
159 -5.1897 2.00000
160 -5.1657 2.00000
161 -5.1417 2.00000
162 -5.1306 2.00000
163 -5.0984 2.00000
164 -5.0572 2.00000
165 -5.0536 2.00000
166 -5.0355 2.00000
167 -5.0204 2.00000
168 -4.9866 2.00000
169 -4.9739 2.00000
170 -4.9444 2.00000
171 -4.9195 2.00000
172 -4.8980 2.00000
173 -4.8828 2.00000
174 -4.8684 2.00000
175 -4.8540 2.00000
176 -4.8252 2.00000
177 -4.8021 2.00000
178 -4.7952 2.00000
179 -4.7391 2.00000
180 -4.7137 2.00000
181 -4.6840 2.00000
182 -4.6458 2.00000
183 -4.6156 2.00000
184 -4.6044 2.00000
185 -4.5608 2.00000
186 -4.5527 2.00000
187 -4.5294 2.00000
188 -4.5077 2.00000
189 -4.5038 2.00000
190 -4.4591 2.00000
191 -4.4266 2.00000
192 -4.4147 2.00000
193 -4.3935 2.00000
194 -4.3880 2.00000
195 -4.3741 2.00000
196 -4.3247 2.00000
197 -4.3017 2.00000
198 -4.2567 2.00000
199 -4.2444 2.00000
200 -4.2350 2.00000
201 -4.2191 2.00000
202 -4.1999 2.00000
203 -4.1626 2.00000
204 -4.1326 2.00000
205 -4.0947 2.00000
206 -4.0782 2.00000
207 -4.0655 2.00000
208 -4.0539 2.00000
209 -4.0286 2.00000
210 -4.0181 2.00000
211 -3.9844 2.00000
212 -3.9635 2.00000
213 -3.9558 2.00000
214 -3.9322 2.00000
215 -3.9077 2.00000
216 -3.9035 2.00000
217 -3.8819 2.00000
218 -3.8383 2.00000
219 -3.7937 2.00000
220 -3.7689 2.00000
221 -3.7438 2.00000
222 -3.7266 2.00000
223 -3.7133 2.00000
224 -3.7085 2.00000
225 -3.6912 2.00000
226 -3.6742 2.00000
227 -3.6471 2.00000
228 -3.6240 2.00000
229 -3.6124 2.00000
230 -3.5890 2.00000
231 -3.5702 2.00000
232 -3.5601 2.00000
233 -3.5296 2.00000
234 -3.5009 2.00000
235 -3.4843 2.00000
236 -3.4711 2.00000
237 -3.4377 2.00000
238 -3.4115 2.00000
239 -3.3883 2.00000
240 -3.3784 2.00000
241 -3.3488 2.00000
242 -3.3185 2.00000
243 -3.2581 2.00000
244 -3.2162 2.00000
245 -3.2024 2.00000
246 -3.1868 2.00000
247 -3.1741 2.00000
248 -3.1648 2.00000
249 -3.1505 2.00000
250 -3.1279 2.00000
251 -3.1047 2.00000
252 -3.0692 2.00000
253 -3.0429 2.00000
254 -3.0089 2.00000
255 -2.9966 2.00000
256 -2.9811 2.00000
257 -2.9657 2.00000
258 -2.9305 2.00001
259 -2.9171 2.00002
260 -2.9094 2.00002
261 -2.8809 2.00005
262 -2.8691 2.00007
263 -2.8386 2.00017
264 -2.8160 2.00031
265 -2.7979 2.00050
266 -2.7702 2.00101
267 -2.7597 2.00130
268 -2.6820 2.00690
269 -2.6688 2.00884
270 -2.6526 2.01180
271 -2.5651 2.04127
272 -2.5378 2.05382
273 -2.5169 2.06267
274 -2.4761 2.07082
275 -2.4717 2.07043
276 -2.4374 2.05312
277 -2.4210 2.03321
278 -2.3922 1.97406
279 -2.3768 1.92750
280 -2.3369 1.75291
281 2.9002 -0.00000
282 3.4669 0.00000
283 3.6620 0.00000
284 3.6765 0.00000
285 4.0671 0.00000
286 4.1904 0.00000
287 4.4444 0.00000
288 4.6934 0.00000
289 4.7252 0.00000
290 4.7646 0.00000
291 4.8059 0.00000
292 4.8746 0.00000
293 5.0454 0.00000
294 5.1312 0.00000
295 5.1608 0.00000
296 5.3230 0.00000
297 5.3868 0.00000
298 5.5733 0.00000
299 5.6603 0.00000
300 5.6887 0.00000
301 5.7712 0.00000
302 5.8116 0.00000
303 5.8247 0.00000
304 5.8528 0.00000
305 5.8664 0.00000
306 5.9465 0.00000
307 6.0569 0.00000
308 6.0951 0.00000
309 6.1308 0.00000
310 6.1733 0.00000
311 6.2257 0.00000
312 6.2357 0.00000
313 6.2788 0.00000
314 6.3113 0.00000
315 6.3271 0.00000
316 6.4531 0.00000
317 6.5040 0.00000
318 6.5426 0.00000
319 6.5683 0.00000
320 6.6032 0.00000
321 6.6334 0.00000
322 6.6777 0.00000
323 6.7068 0.00000
324 6.7329 0.00000
325 6.7639 0.00000
326 6.8228 0.00000
327 6.8455 0.00000
328 6.8614 0.00000
329 6.8899 0.00000
330 6.9131 0.00000
331 6.9410 0.00000
332 6.9670 0.00000
333 6.9840 0.00000
334 6.9892 0.00000
335 7.0321 0.00000
336 7.0576 0.00000
337 7.1045 0.00000
338 7.1064 0.00000
339 7.1524 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.3864 2.00000
2 -22.2147 2.00000
3 -21.6652 2.00000
4 -21.5671 2.00000
5 -21.5237 2.00000
6 -21.4565 2.00000
7 -21.4129 2.00000
8 -21.3902 2.00000
9 -21.2688 2.00000
10 -21.2156 2.00000
11 -21.1872 2.00000
12 -21.1582 2.00000
13 -21.1535 2.00000
14 -21.1509 2.00000
15 -21.1029 2.00000
16 -21.0752 2.00000
17 -21.0490 2.00000
18 -21.0323 2.00000
19 -20.8214 2.00000
20 -20.7898 2.00000
21 -20.7306 2.00000
22 -20.6753 2.00000
23 -20.6260 2.00000
24 -20.5793 2.00000
25 -20.5351 2.00000
26 -20.4882 2.00000
27 -20.4574 2.00000
28 -20.4217 2.00000
29 -20.3741 2.00000
30 -20.3476 2.00000
31 -20.3414 2.00000
32 -20.2726 2.00000
33 -20.1898 2.00000
34 -20.1663 2.00000
35 -20.1299 2.00000
36 -20.1268 2.00000
37 -20.1040 2.00000
38 -20.0326 2.00000
39 -20.0089 2.00000
40 -19.9882 2.00000
41 -19.9525 2.00000
42 -19.8897 2.00000
43 -19.8577 2.00000
44 -19.8452 2.00000
45 -19.8286 2.00000
46 -19.7915 2.00000
47 -19.7812 2.00000
48 -19.7671 2.00000
49 -19.7284 2.00000
50 -19.7097 2.00000
51 -19.6966 2.00000
52 -19.6911 2.00000
53 -19.6656 2.00000
54 -19.6570 2.00000
55 -19.6383 2.00000
56 -19.6234 2.00000
57 -19.6121 2.00000
58 -19.6022 2.00000
59 -19.5953 2.00000
60 -19.5862 2.00000
61 -19.5670 2.00000
62 -19.5494 2.00000
63 -19.5464 2.00000
64 -19.5390 2.00000
65 -19.5371 2.00000
66 -19.5266 2.00000
67 -19.5224 2.00000
68 -19.5064 2.00000
69 -19.3972 2.00000
70 -19.2290 2.00000
71 -11.3229 2.00000
72 -11.2353 2.00000
73 -11.0180 2.00000
74 -10.8873 2.00000
75 -10.6933 2.00000
76 -10.6771 2.00000
77 -10.5612 2.00000
78 -10.4846 2.00000
79 -10.4282 2.00000
80 -10.3799 2.00000
81 -10.3252 2.00000
82 -10.3161 2.00000
83 -10.2988 2.00000
84 -10.2668 2.00000
85 -10.1661 2.00000
86 -9.8475 2.00000
87 -9.8292 2.00000
88 -9.7831 2.00000
89 -9.6168 2.00000
90 -9.2425 2.00000
91 -9.1201 2.00000
92 -9.0978 2.00000
93 -9.0595 2.00000
94 -8.9997 2.00000
95 -8.9761 2.00000
96 -8.9300 2.00000
97 -8.9153 2.00000
98 -8.8766 2.00000
99 -8.7148 2.00000
100 -8.6561 2.00000
101 -8.4696 2.00000
102 -8.4302 2.00000
103 -8.3774 2.00000
104 -8.3515 2.00000
105 -8.3292 2.00000
106 -8.2615 2.00000
107 -8.2564 2.00000
108 -8.2213 2.00000
109 -8.1742 2.00000
110 -8.1223 2.00000
111 -8.0172 2.00000
112 -7.9558 2.00000
113 -7.9077 2.00000
114 -7.8389 2.00000
115 -7.8317 2.00000
116 -7.7779 2.00000
117 -7.7547 2.00000
118 -7.7352 2.00000
119 -7.7049 2.00000
120 -7.6680 2.00000
121 -7.6364 2.00000
122 -7.6152 2.00000
123 -7.5781 2.00000
124 -7.5639 2.00000
125 -7.5326 2.00000
126 -7.5138 2.00000
127 -7.4883 2.00000
128 -7.4839 2.00000
129 -7.4379 2.00000
130 -7.4040 2.00000
131 -7.3924 2.00000
132 -7.3677 2.00000
133 -7.3402 2.00000
134 -7.3320 2.00000
135 -7.2294 2.00000
136 -7.2088 2.00000
137 -7.1967 2.00000
138 -7.1152 2.00000
139 -6.9979 2.00000
140 -6.8890 2.00000
141 -6.7700 2.00000
142 -6.4231 2.00000
143 -6.1519 2.00000
144 -5.9997 2.00000
145 -5.8259 2.00000
146 -5.6975 2.00000
147 -5.5366 2.00000
148 -5.5092 2.00000
149 -5.4479 2.00000
150 -5.4407 2.00000
151 -5.4242 2.00000
152 -5.4154 2.00000
153 -5.3910 2.00000
154 -5.3702 2.00000
155 -5.3609 2.00000
156 -5.3243 2.00000
157 -5.2895 2.00000
158 -5.2769 2.00000
159 -5.2506 2.00000
160 -5.2191 2.00000
161 -5.2098 2.00000
162 -5.1709 2.00000
163 -5.1062 2.00000
164 -5.0972 2.00000
165 -5.0315 2.00000
166 -4.9921 2.00000
167 -4.9749 2.00000
168 -4.9635 2.00000
169 -4.9405 2.00000
170 -4.9196 2.00000
171 -4.9006 2.00000
172 -4.8831 2.00000
173 -4.8737 2.00000
174 -4.8406 2.00000
175 -4.8232 2.00000
176 -4.7836 2.00000
177 -4.7606 2.00000
178 -4.7394 2.00000
179 -4.7188 2.00000
180 -4.7090 2.00000
181 -4.6682 2.00000
182 -4.6379 2.00000
183 -4.6306 2.00000
184 -4.6257 2.00000
185 -4.5870 2.00000
186 -4.5780 2.00000
187 -4.5658 2.00000
188 -4.5375 2.00000
189 -4.5242 2.00000
190 -4.5048 2.00000
191 -4.4724 2.00000
192 -4.4508 2.00000
193 -4.4163 2.00000
194 -4.3882 2.00000
195 -4.3689 2.00000
196 -4.3413 2.00000
197 -4.3313 2.00000
198 -4.3028 2.00000
199 -4.2734 2.00000
200 -4.2557 2.00000
201 -4.1858 2.00000
202 -4.1793 2.00000
203 -4.1436 2.00000
204 -4.1268 2.00000
205 -4.0879 2.00000
206 -4.0687 2.00000
207 -4.0525 2.00000
208 -4.0300 2.00000
209 -4.0170 2.00000
210 -4.0130 2.00000
211 -3.9621 2.00000
212 -3.9598 2.00000
213 -3.9413 2.00000
214 -3.9306 2.00000
215 -3.8947 2.00000
216 -3.8770 2.00000
217 -3.8644 2.00000
218 -3.8462 2.00000
219 -3.8186 2.00000
220 -3.7969 2.00000
221 -3.7804 2.00000
222 -3.7637 2.00000
223 -3.7346 2.00000
224 -3.7283 2.00000
225 -3.7056 2.00000
226 -3.6874 2.00000
227 -3.6226 2.00000
228 -3.6171 2.00000
229 -3.5895 2.00000
230 -3.5749 2.00000
231 -3.5529 2.00000
232 -3.5471 2.00000
233 -3.5202 2.00000
234 -3.5036 2.00000
235 -3.4857 2.00000
236 -3.4421 2.00000
237 -3.3998 2.00000
238 -3.3952 2.00000
239 -3.3724 2.00000
240 -3.3464 2.00000
241 -3.3193 2.00000
242 -3.2822 2.00000
243 -3.2606 2.00000
244 -3.2396 2.00000
245 -3.2259 2.00000
246 -3.1817 2.00000
247 -3.1582 2.00000
248 -3.1396 2.00000
249 -3.1329 2.00000
250 -3.1203 2.00000
251 -3.0993 2.00000
252 -3.0885 2.00000
253 -3.0656 2.00000
254 -3.0551 2.00000
255 -3.0235 2.00000
256 -3.0028 2.00000
257 -2.9879 2.00000
258 -2.9766 2.00000
259 -2.9394 2.00001
260 -2.9226 2.00001
261 -2.9025 2.00002
262 -2.8573 2.00010
263 -2.8328 2.00020
264 -2.7995 2.00048
265 -2.7874 2.00066
266 -2.7774 2.00084
267 -2.7586 2.00133
268 -2.7049 2.00438
269 -2.6791 2.00729
270 -2.6783 2.00740
271 -2.5610 2.04317
272 -2.5347 2.05522
273 -2.5294 2.05755
274 -2.4944 2.06936
275 -2.4637 2.06879
276 -2.4501 2.06286
277 -2.3955 1.98258
278 -2.3617 1.87118
279 -2.3554 1.84403
280 -2.3506 1.82227
281 3.1079 0.00000
282 3.2456 0.00000
283 3.6388 0.00000
284 3.6512 0.00000
285 3.9922 0.00000
286 4.2351 0.00000
287 4.3926 0.00000
288 4.5709 0.00000
289 4.7267 0.00000
290 4.7642 0.00000
291 4.8522 0.00000
292 5.0088 0.00000
293 5.0828 0.00000
294 5.1468 0.00000
295 5.2438 0.00000
296 5.2994 0.00000
297 5.4881 0.00000
298 5.5089 0.00000
299 5.6147 0.00000
300 5.6802 0.00000
301 5.7164 0.00000
302 5.7695 0.00000
303 5.8218 0.00000
304 5.8334 0.00000
305 5.9484 0.00000
306 5.9535 0.00000
307 5.9963 0.00000
308 6.0480 0.00000
309 6.0729 0.00000
310 6.1478 0.00000
311 6.2334 0.00000
312 6.2543 0.00000
313 6.2933 0.00000
314 6.3433 0.00000
315 6.4342 0.00000
316 6.4623 0.00000
317 6.5049 0.00000
318 6.5335 0.00000
319 6.5428 0.00000
320 6.5668 0.00000
321 6.6030 0.00000
322 6.6485 0.00000
323 6.6972 0.00000
324 6.7241 0.00000
325 6.7614 0.00000
326 6.7762 0.00000
327 6.8382 0.00000
328 6.8696 0.00000
329 6.8903 0.00000
330 6.9234 0.00000
331 6.9290 0.00000
332 6.9751 0.00000
333 7.0079 0.00000
334 7.0248 0.00000
335 7.0550 0.00000
336 7.1063 0.00000
337 7.1244 0.00000
338 7.1457 0.00000
339 7.1964 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.3858 2.00000
2 -22.1986 2.00000
3 -21.6998 2.00000
4 -21.5294 2.00000
5 -21.4988 2.00000
6 -21.4506 2.00000
7 -21.3748 2.00000
8 -21.3589 2.00000
9 -21.3281 2.00000
10 -21.3155 2.00000
11 -21.2853 2.00000
12 -21.2372 2.00000
13 -21.1710 2.00000
14 -21.1214 2.00000
15 -21.0622 2.00000
16 -21.0183 2.00000
17 -20.9879 2.00000
18 -20.9194 2.00000
19 -20.8747 2.00000
20 -20.8268 2.00000
21 -20.7521 2.00000
22 -20.7226 2.00000
23 -20.6577 2.00000
24 -20.5910 2.00000
25 -20.5295 2.00000
26 -20.4898 2.00000
27 -20.4665 2.00000
28 -20.4274 2.00000
29 -20.3450 2.00000
30 -20.3010 2.00000
31 -20.2709 2.00000
32 -20.2339 2.00000
33 -20.1831 2.00000
34 -20.1696 2.00000
35 -20.1353 2.00000
36 -20.0872 2.00000
37 -20.0286 2.00000
38 -19.9905 2.00000
39 -19.9660 2.00000
40 -19.9497 2.00000
41 -19.9419 2.00000
42 -19.9377 2.00000
43 -19.9154 2.00000
44 -19.8765 2.00000
45 -19.8370 2.00000
46 -19.8245 2.00000
47 -19.7799 2.00000
48 -19.7603 2.00000
49 -19.7547 2.00000
50 -19.7301 2.00000
51 -19.7021 2.00000
52 -19.6930 2.00000
53 -19.6667 2.00000
54 -19.6545 2.00000
55 -19.6359 2.00000
56 -19.6297 2.00000
57 -19.6179 2.00000
58 -19.6073 2.00000
59 -19.5933 2.00000
60 -19.5869 2.00000
61 -19.5768 2.00000
62 -19.5693 2.00000
63 -19.5576 2.00000
64 -19.5453 2.00000
65 -19.5301 2.00000
66 -19.5278 2.00000
67 -19.5244 2.00000
68 -19.5158 2.00000
69 -19.3994 2.00000
70 -19.2355 2.00000
71 -11.1775 2.00000
72 -11.0044 2.00000
73 -10.9350 2.00000
74 -10.8989 2.00000
75 -10.8610 2.00000
76 -10.7064 2.00000
77 -10.6679 2.00000
78 -10.6296 2.00000
79 -10.6081 2.00000
80 -10.5058 2.00000
81 -10.4346 2.00000
82 -10.3115 2.00000
83 -10.2071 2.00000
84 -10.1385 2.00000
85 -10.0816 2.00000
86 -9.8296 2.00000
87 -9.7791 2.00000
88 -9.6357 2.00000
89 -9.5374 2.00000
90 -9.3522 2.00000
91 -9.2661 2.00000
92 -9.2365 2.00000
93 -9.0798 2.00000
94 -8.9971 2.00000
95 -8.9422 2.00000
96 -8.8981 2.00000
97 -8.7864 2.00000
98 -8.7274 2.00000
99 -8.6043 2.00000
100 -8.5917 2.00000
101 -8.5681 2.00000
102 -8.5322 2.00000
103 -8.4152 2.00000
104 -8.3845 2.00000
105 -8.3707 2.00000
106 -8.3480 2.00000
107 -8.2673 2.00000
108 -8.2357 2.00000
109 -8.2263 2.00000
110 -8.1123 2.00000
111 -8.0269 2.00000
112 -7.8927 2.00000
113 -7.8423 2.00000
114 -7.8368 2.00000
115 -7.7805 2.00000
116 -7.7451 2.00000
117 -7.7242 2.00000
118 -7.7022 2.00000
119 -7.6877 2.00000
120 -7.6811 2.00000
121 -7.6352 2.00000
122 -7.6271 2.00000
123 -7.5904 2.00000
124 -7.5840 2.00000
125 -7.5474 2.00000
126 -7.5108 2.00000
127 -7.4802 2.00000
128 -7.4660 2.00000
129 -7.4420 2.00000
130 -7.4322 2.00000
131 -7.4106 2.00000
132 -7.3674 2.00000
133 -7.3575 2.00000
134 -7.3358 2.00000
135 -7.2786 2.00000
136 -7.2397 2.00000
137 -7.2226 2.00000
138 -7.0920 2.00000
139 -6.9338 2.00000
140 -6.9123 2.00000
141 -6.7638 2.00000
142 -6.4730 2.00000
143 -6.1546 2.00000
144 -5.9173 2.00000
145 -5.8093 2.00000
146 -5.6620 2.00000
147 -5.5661 2.00000
148 -5.5268 2.00000
149 -5.5099 2.00000
150 -5.4862 2.00000
151 -5.4669 2.00000
152 -5.4404 2.00000
153 -5.3617 2.00000
154 -5.3402 2.00000
155 -5.2995 2.00000
156 -5.2915 2.00000
157 -5.2608 2.00000
158 -5.2385 2.00000
159 -5.2176 2.00000
160 -5.1945 2.00000
161 -5.1723 2.00000
162 -5.1211 2.00000
163 -5.1053 2.00000
164 -5.0802 2.00000
165 -5.0354 2.00000
166 -5.0229 2.00000
167 -5.0160 2.00000
168 -5.0126 2.00000
169 -4.9645 2.00000
170 -4.9555 2.00000
171 -4.9369 2.00000
172 -4.9121 2.00000
173 -4.8799 2.00000
174 -4.8550 2.00000
175 -4.8112 2.00000
176 -4.7970 2.00000
177 -4.7499 2.00000
178 -4.7323 2.00000
179 -4.7131 2.00000
180 -4.7001 2.00000
181 -4.6891 2.00000
182 -4.6624 2.00000
183 -4.6427 2.00000
184 -4.6122 2.00000
185 -4.5993 2.00000
186 -4.5806 2.00000
187 -4.5639 2.00000
188 -4.5596 2.00000
189 -4.5322 2.00000
190 -4.4943 2.00000
191 -4.4767 2.00000
192 -4.4432 2.00000
193 -4.4216 2.00000
194 -4.3699 2.00000
195 -4.3433 2.00000
196 -4.3199 2.00000
197 -4.3059 2.00000
198 -4.2555 2.00000
199 -4.2505 2.00000
200 -4.2044 2.00000
201 -4.1658 2.00000
202 -4.1497 2.00000
203 -4.1343 2.00000
204 -4.1078 2.00000
205 -4.0832 2.00000
206 -4.0751 2.00000
207 -4.0655 2.00000
208 -4.0325 2.00000
209 -4.0193 2.00000
210 -4.0021 2.00000
211 -3.9859 2.00000
212 -3.9584 2.00000
213 -3.9430 2.00000
214 -3.9256 2.00000
215 -3.9003 2.00000
216 -3.8808 2.00000
217 -3.8516 2.00000
218 -3.8405 2.00000
219 -3.8099 2.00000
220 -3.7890 2.00000
221 -3.7671 2.00000
222 -3.7557 2.00000
223 -3.7379 2.00000
224 -3.7096 2.00000
225 -3.7007 2.00000
226 -3.6863 2.00000
227 -3.6660 2.00000
228 -3.6386 2.00000
229 -3.6280 2.00000
230 -3.6147 2.00000
231 -3.6009 2.00000
232 -3.5849 2.00000
233 -3.5450 2.00000
234 -3.5278 2.00000
235 -3.4857 2.00000
236 -3.4533 2.00000
237 -3.4206 2.00000
238 -3.4007 2.00000
239 -3.3808 2.00000
240 -3.3682 2.00000
241 -3.3356 2.00000
242 -3.3118 2.00000
243 -3.2714 2.00000
244 -3.2324 2.00000
245 -3.2211 2.00000
246 -3.2084 2.00000
247 -3.1724 2.00000
248 -3.1427 2.00000
249 -3.1154 2.00000
250 -3.0953 2.00000
251 -3.0913 2.00000
252 -3.0614 2.00000
253 -3.0525 2.00000
254 -3.0106 2.00000
255 -3.0033 2.00000
256 -2.9666 2.00000
257 -2.9413 2.00001
258 -2.9365 2.00001
259 -2.9202 2.00001
260 -2.8975 2.00003
261 -2.8850 2.00004
262 -2.8521 2.00011
263 -2.8387 2.00017
264 -2.8069 2.00040
265 -2.8031 2.00044
266 -2.7801 2.00079
267 -2.7727 2.00095
268 -2.7249 2.00286
269 -2.6758 2.00776
270 -2.6568 2.01098
271 -2.5842 2.03299
272 -2.5140 2.06375
273 -2.4980 2.06860
274 -2.4777 2.07089
275 -2.4745 2.07072
276 -2.4623 2.06839
277 -2.4273 2.04190
278 -2.4193 2.03062
279 -2.3890 1.96520
280 -2.3716 1.90922
281 3.3045 0.00000
282 3.5312 0.00000
283 3.7825 0.00000
284 4.0361 0.00000
285 4.0465 0.00000
286 4.0754 0.00000
287 4.0997 0.00000
288 4.2452 0.00000
289 4.5434 0.00000
290 4.6546 0.00000
291 4.6838 0.00000
292 4.8135 0.00000
293 4.9485 0.00000
294 5.1302 0.00000
295 5.1715 0.00000
296 5.2600 0.00000
297 5.3136 0.00000
298 5.4050 0.00000
299 5.4313 0.00000
300 5.5685 0.00000
301 5.6260 0.00000
302 5.7199 0.00000
303 5.8421 0.00000
304 5.8564 0.00000
305 5.9594 0.00000
306 6.0713 0.00000
307 6.1511 0.00000
308 6.1784 0.00000
309 6.2373 0.00000
310 6.3022 0.00000
311 6.3563 0.00000
312 6.4213 0.00000
313 6.4647 0.00000
314 6.4723 0.00000
315 6.5079 0.00000
316 6.5219 0.00000
317 6.5802 0.00000
318 6.6211 0.00000
319 6.6394 0.00000
320 6.6741 0.00000
321 6.6972 0.00000
322 6.7382 0.00000
323 6.7627 0.00000
324 6.8262 0.00000
325 6.8487 0.00000
326 6.8582 0.00000
327 6.8942 0.00000
328 6.9166 0.00000
329 6.9370 0.00000
330 6.9692 0.00000
331 6.9731 0.00000
332 7.0121 0.00000
333 7.0281 0.00000
334 7.0559 0.00000
335 7.0773 0.00000
336 7.0965 0.00000
337 7.1231 0.00000
338 7.1331 0.00000
339 7.1722 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
19.181 26.766 -0.002 0.000 -0.001 -0.004 0.000 -0.002
26.766 37.356 -0.003 0.000 -0.001 -0.005 0.000 -0.003
-0.002 -0.003 4.279 -0.000 0.000 7.980 -0.000 0.000
0.000 0.000 -0.000 4.279 -0.000 -0.000 7.980 -0.000
-0.001 -0.001 0.000 -0.000 4.279 0.000 -0.000 7.980
-0.004 -0.005 7.980 -0.000 0.000 14.892 -0.001 0.000
0.000 0.000 -0.000 7.980 -0.000 -0.001 14.891 -0.001
-0.002 -0.003 0.000 -0.000 7.980 0.000 -0.001 14.892
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.200 0.022 0.077 -0.082 -0.010 -0.034
-7.077 3.881 -0.118 -0.016 -0.043 0.047 0.006 0.020
0.200 -0.118 5.980 0.059 -0.118 -1.969 -0.015 0.046
0.022 -0.016 0.059 6.440 0.020 -0.015 -2.147 -0.008
0.077 -0.043 -0.118 0.020 5.975 0.045 -0.008 -1.964
-0.082 0.047 -1.969 -0.015 0.045 0.668 0.005 -0.017
-0.010 0.006 -0.015 -2.147 -0.008 0.005 0.736 0.003
-0.034 0.020 0.046 -0.008 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57795.89955 57503.26345-69089.10976 1.96372 351.38377 -145.39355
Hartree 67820.59801 67309.09473-56905.16684 57.16333 373.87377 -83.12643
E(xc) -2610.61309 -2609.21786 -2610.72510 0.66019 -0.16366 -0.51558
Local ************************118083.05239 -45.79925 -739.36757 196.54264
n-local -801.89141 -797.21659 -782.46579 -9.82883 -3.34627 1.53002
augment 335.53291 331.50367 330.44288 0.32928 1.17885 1.83437
Kinetic 10533.75772 10466.76255 10448.74998 3.66472 16.12045 28.48535
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.7938304 -26.8042184 -41.6250567 8.1531604 -0.3206535 -0.6431790
in kB -13.5360992 -19.3055142 -29.9800990 5.8722456 -0.2309480 -0.4632443
external PRESSURE = -20.9405708 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
-----------------------------------------------------------------------------------------------
0.525E+01 0.112E+02 0.738E+02 -.482E+01 -.104E+02 -.738E+02 -.442E+00 -.742E+00 0.282E-02 0.272E-03 0.337E-03 0.165E-02
0.226E+01 0.783E+01 0.232E+03 -.241E+01 -.761E+01 -.231E+03 0.839E-01 -.268E+00 -.361E+00 0.162E-03 0.105E-03 0.204E-02
0.399E+02 0.589E+02 -.455E+03 -.400E+02 -.599E+02 0.455E+03 0.230E+00 0.989E+00 -.590E-01 -.386E-04 0.102E-02 -.210E-02
0.229E+01 -.912E+01 0.508E+03 -.265E+01 0.118E+02 -.510E+03 0.334E+00 -.270E+01 0.138E+01 0.398E-03 -.425E-03 0.108E-02
0.200E+02 -.161E+01 -.751E+02 -.170E+02 0.261E+01 0.757E+02 -.322E+01 -.635E+00 -.151E+01 0.104E-02 0.315E-03 0.167E-02
0.819E+01 0.292E+00 0.376E+03 -.798E+01 -.114E+00 -.376E+03 -.204E+00 -.165E+00 0.202E+00 -.238E-04 -.203E-03 0.222E-02
-.773E+01 0.850E+01 -.211E+03 0.148E+01 -.559E+01 0.212E+03 0.629E+01 -.310E+01 -.112E+01 -.144E-02 -.106E-02 -.506E-03
0.213E+00 0.261E-01 0.747E+02 -.269E+00 -.129E+00 -.746E+02 -.142E-01 -.589E-01 0.827E-01 -.881E-04 -.618E-03 0.209E-02
-.262E+00 0.562E+01 0.228E+03 0.196E+00 -.525E+01 -.228E+03 0.601E-01 -.357E+00 -.297E+00 0.835E-04 -.134E-03 0.196E-02
0.251E+02 -.657E+02 -.440E+03 -.263E+02 0.647E+02 0.440E+03 0.118E+01 0.114E+01 -.496E-01 -.402E-03 -.578E-03 -.163E-02
0.310E+01 -.145E+02 0.510E+03 -.334E+01 0.171E+02 -.511E+03 0.241E+00 -.261E+01 0.152E+01 0.493E-03 -.144E-03 0.946E-03
0.115E+02 0.216E+01 -.103E+03 -.110E+02 -.263E+01 0.102E+03 -.232E+00 0.301E+00 0.710E+00 0.188E-03 0.139E-03 0.611E-03
0.665E+01 -.222E+01 0.374E+03 -.657E+01 0.219E+01 -.374E+03 -.839E-01 -.191E-01 0.283E+00 0.462E-04 0.258E-03 0.228E-02
0.520E+01 0.161E+02 -.272E+03 -.423E+01 -.154E+02 0.273E+03 -.100E+01 -.650E+00 -.893E+00 0.384E-04 0.637E-03 -.763E-04
-.438E+01 -.154E+01 0.810E+02 0.450E+01 0.104E+01 -.815E+02 -.581E-01 0.419E+00 0.268E+00 -.262E-03 0.169E-04 0.142E-02
-.642E+01 0.639E+01 0.227E+03 0.644E+01 -.608E+01 -.227E+03 0.650E-01 -.313E+00 0.194E+00 -.152E-03 0.199E-03 0.224E-02
-.418E+02 0.910E+02 -.493E+03 0.392E+02 -.868E+02 0.491E+03 0.267E+01 -.419E+01 0.261E+01 0.406E-04 0.228E-03 -.897E-03
-.591E+01 -.431E+01 0.511E+03 0.547E+01 0.714E+01 -.513E+03 0.447E+00 -.282E+01 0.151E+01 0.122E-04 -.553E-03 0.126E-02
0.676E+00 -.147E+02 -.644E+02 -.120E+01 0.161E+02 0.638E+02 0.284E+00 -.452E+00 0.254E+00 -.448E-03 -.483E-03 0.743E-03
-.125E+01 0.681E+00 0.381E+03 0.130E+01 -.707E+00 -.381E+03 -.169E-01 0.468E-01 -.443E+00 -.124E-03 -.223E-03 0.211E-02
-.126E+02 -.226E+02 -.228E+03 0.149E+02 0.222E+02 0.226E+03 -.218E+01 0.450E+00 0.188E+01 0.424E-03 -.272E-03 -.393E-03
-.319E+01 -.871E+01 0.753E+02 0.304E+01 0.770E+01 -.750E+02 0.113E+00 0.915E+00 -.197E+00 -.238E-03 0.238E-04 0.144E-02
-.481E-01 0.448E+01 0.233E+03 0.388E+00 -.426E+01 -.233E+03 -.300E+00 -.178E+00 0.192E+00 0.153E-03 -.218E-03 0.229E-02
-.415E+02 -.788E+02 -.469E+03 0.363E+02 0.798E+02 0.472E+03 0.518E+01 -.991E+00 -.357E+01 0.478E-03 0.114E-03 -.972E-03
-.664E+01 -.676E+01 0.512E+03 0.606E+01 0.956E+01 -.514E+03 0.588E+00 -.278E+01 0.153E+01 -.285E-05 -.134E-03 0.112E-02
-.478E+01 0.239E+01 -.103E+03 0.374E+01 -.391E+01 0.102E+03 0.135E+01 0.856E+00 0.237E+01 -.186E-03 0.429E-03 0.560E-03
-.265E+01 -.651E+01 0.386E+03 0.245E+01 0.609E+01 -.385E+03 0.212E+00 0.393E+00 -.204E+00 -.202E-03 0.245E-03 0.211E-02
-.276E+02 0.108E+02 -.279E+03 0.246E+02 -.120E+02 0.279E+03 0.306E+01 0.126E+01 0.729E+00 -.204E-04 0.273E-03 -.287E-03
-.261E+02 0.235E+02 -.549E+03 0.295E+02 -.231E+02 0.546E+03 -.328E+01 -.467E+00 0.256E+01 0.381E-03 -.485E-03 -.108E-02
-.899E+01 0.670E+02 -.573E+03 0.645E+01 -.659E+02 0.570E+03 0.256E+01 -.991E+00 0.305E+01 -.330E-03 -.689E-05 -.154E-02
0.252E+02 -.309E+02 -.562E+03 -.189E+02 0.290E+02 0.559E+03 -.629E+01 0.187E+01 0.362E+01 0.411E-04 -.805E-03 -.414E-03
0.764E+02 -.481E+02 0.903E+03 -.962E+02 0.412E+02 -.929E+03 0.198E+02 0.689E+01 0.254E+02 0.272E-03 0.371E-03 -.493E-03
0.536E+02 -.247E+02 -.116E+03 -.640E+02 0.369E+02 0.128E+03 0.103E+02 -.122E+02 -.127E+02 0.434E-03 0.799E-03 0.157E-02
0.108E+03 0.543E+01 0.458E+03 -.132E+03 -.715E+01 -.458E+03 0.240E+02 0.175E+01 -.420E+00 0.263E-03 -.268E-03 0.329E-02
0.826E+02 0.102E+03 -.335E+03 -.909E+02 -.112E+03 0.315E+03 0.830E+01 0.107E+02 0.198E+02 -.605E-03 0.142E-02 -.268E-03
-.380E+02 0.795E+02 0.863E+03 0.314E+02 -.109E+03 -.849E+03 0.657E+01 0.291E+02 -.147E+02 0.330E-03 -.323E-03 0.614E-04
-.608E+02 -.286E+02 0.715E+02 0.792E+02 0.382E+02 -.805E+02 -.185E+02 -.968E+01 0.890E+01 0.247E-03 0.710E-03 0.329E-02
-.857E+02 0.654E+01 0.448E+03 0.107E+03 -.911E+01 -.448E+03 -.211E+02 0.246E+01 -.242E+00 -.538E-04 -.255E-03 0.332E-02
0.398E+02 -.230E+02 -.620E+03 -.348E+02 0.896E+01 0.637E+03 -.486E+01 0.141E+02 -.170E+02 -.105E-02 -.217E-02 -.303E-02
0.167E+02 0.975E+02 0.709E+03 -.204E+02 -.121E+03 -.713E+03 0.371E+01 0.230E+02 0.417E+01 -.379E-03 -.592E-03 0.267E-02
0.610E+02 -.764E+01 -.906E+02 -.749E+02 0.502E+01 0.749E+02 0.134E+02 0.193E+01 0.169E+02 -.161E-02 -.805E-03 0.158E-02
0.167E+02 -.936E+02 0.641E+03 -.185E+02 0.115E+03 -.637E+03 0.171E+01 -.212E+02 -.464E+01 0.484E-03 -.203E-03 0.272E-02
0.498E+02 -.862E+02 -.324E+03 -.546E+02 0.103E+03 0.341E+03 0.494E+01 -.167E+02 -.168E+02 0.559E-03 -.126E-02 -.353E-03
-.212E+02 0.978E+02 0.160E+03 0.280E+02 -.119E+03 -.151E+03 -.677E+01 0.217E+02 -.901E+01 0.327E-03 0.462E-03 0.258E-02
0.808E+02 0.898E+02 -.858E+03 -.838E+02 -.738E+02 0.888E+03 0.277E+01 -.161E+02 -.303E+02 0.736E-03 0.105E-02 -.248E-02
-.252E+02 -.453E+02 0.303E+03 0.317E+02 0.585E+02 -.314E+03 -.653E+01 -.131E+02 0.106E+02 0.260E-03 0.158E-03 0.301E-02
-.585E+02 0.115E+03 -.944E+03 0.631E+02 -.122E+03 0.967E+03 -.455E+01 0.762E+01 -.222E+02 0.350E-03 -.447E-04 -.150E-02
0.897E+02 -.469E+02 0.892E+03 -.116E+03 0.424E+02 -.913E+03 0.262E+02 0.448E+01 0.202E+02 0.116E-03 -.141E-03 0.181E-04
0.734E+02 -.457E+02 -.692E+02 -.889E+02 0.548E+02 0.783E+02 0.152E+02 -.901E+01 -.955E+01 0.107E-02 -.110E-02 0.243E-02
0.103E+03 -.339E+00 0.456E+03 -.127E+03 -.114E+01 -.455E+03 0.240E+02 0.156E+01 -.621E+00 0.296E-03 -.814E-05 0.322E-02
-.633E+02 -.867E+01 -.419E+03 0.796E+02 -.448E+01 0.405E+03 -.162E+02 0.131E+02 0.142E+02 -.392E-03 -.274E-03 -.131E-02
-.460E+02 0.851E+02 0.861E+03 0.402E+02 -.114E+03 -.845E+03 0.586E+01 0.289E+02 -.161E+02 0.395E-03 0.132E-03 -.699E-04
-.505E+02 -.412E+02 0.594E+02 0.650E+02 0.518E+02 -.704E+02 -.146E+02 -.105E+02 0.110E+02 0.399E-04 -.492E-03 0.187E-02
-.893E+02 0.387E+01 0.447E+03 0.111E+03 -.559E+01 -.447E+03 -.219E+02 0.167E+01 -.384E+00 0.611E-04 0.543E-03 0.348E-02
-.691E+02 0.744E+02 -.707E+03 0.893E+02 -.827E+02 0.724E+03 -.202E+02 0.833E+01 -.173E+02 -.471E-03 0.176E-02 -.154E-02
0.997E+01 0.948E+02 0.694E+03 -.122E+02 -.118E+03 -.697E+03 0.228E+01 0.233E+02 0.225E+01 -.430E-03 -.123E-03 0.258E-02
0.456E+02 0.258E+02 -.143E+03 -.569E+02 -.295E+02 0.126E+03 0.115E+02 0.388E+01 0.170E+02 -.141E-03 0.766E-03 0.758E-03
0.183E+02 -.985E+02 0.648E+03 -.199E+02 0.120E+03 -.644E+03 0.158E+01 -.211E+02 -.402E+01 0.461E-03 0.536E-03 0.268E-02
0.605E+02 0.121E+02 -.406E+03 -.722E+02 -.104E+02 0.423E+03 0.118E+02 -.173E+01 -.170E+02 0.391E-03 0.704E-03 0.890E-04
-.352E+02 0.766E+02 0.132E+03 0.447E+02 -.957E+02 -.119E+03 -.940E+01 0.191E+02 -.132E+02 -.260E-03 -.359E-03 0.292E-02
-.410E+02 -.396E+02 0.345E+03 0.518E+02 0.500E+02 -.361E+03 -.108E+02 -.104E+02 0.159E+02 0.379E-03 -.342E-03 0.346E-02
-.115E+03 -.613E+02 -.932E+03 0.125E+03 0.686E+02 0.956E+03 -.103E+02 -.739E+01 -.235E+02 0.534E-03 -.639E-03 -.114E-02
0.687E+02 -.477E+02 0.910E+03 -.900E+02 0.411E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 -.204E-03 0.409E-03 0.246E-04
0.512E+02 -.178E+02 -.119E+03 -.643E+02 0.315E+02 0.133E+03 0.132E+02 -.138E+02 -.143E+02 -.412E-03 0.511E-03 0.139E-02
0.600E+02 0.411E+02 0.545E+03 -.762E+02 -.519E+02 -.557E+03 0.161E+02 0.109E+02 0.119E+02 -.282E-03 -.151E-03 0.336E-02
-.179E+02 0.113E+03 -.353E+03 0.764E+01 -.127E+03 0.334E+03 0.102E+02 0.143E+02 0.186E+02 -.670E-04 0.180E-03 -.645E-03
-.577E+02 0.824E+02 0.856E+03 0.543E+02 -.111E+03 -.840E+03 0.331E+01 0.289E+02 -.168E+02 0.140E-03 -.286E-03 0.272E-03
-.793E+02 -.445E+02 0.117E+03 0.974E+02 0.559E+02 -.130E+03 -.180E+02 -.115E+02 0.136E+02 -.382E-03 -.398E-03 0.193E-02
-.327E+02 0.437E+02 0.345E+03 0.398E+02 -.562E+02 -.329E+03 -.711E+01 0.123E+02 -.158E+02 -.142E-04 -.300E-03 0.346E-02
-.761E+02 -.105E+03 -.492E+03 0.856E+02 0.129E+03 0.485E+03 -.961E+01 -.237E+02 0.649E+01 0.880E-03 -.859E-03 -.158E-02
0.402E-01 0.701E+02 0.697E+03 0.376E+00 -.869E+02 -.700E+03 -.325E+00 0.168E+02 0.343E+01 0.106E-03 -.543E-03 0.232E-02
0.999E+01 0.648E+02 -.129E+03 -.143E+02 -.811E+02 0.115E+03 0.534E+01 0.159E+02 0.125E+02 0.162E-02 0.282E-03 0.750E-03
0.545E+01 -.823E+02 0.643E+03 -.826E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.510E+01 -.164E-03 -.287E-03 0.270E-02
-.108E+02 -.143E+03 -.318E+03 0.343E+01 0.165E+03 0.332E+03 0.739E+01 -.213E+02 -.135E+02 -.163E-03 -.740E-03 -.970E-04
-.314E+02 0.591E+02 0.146E+03 0.365E+02 -.742E+02 -.135E+03 -.530E+01 0.152E+02 -.118E+02 -.398E-03 0.251E-03 0.260E-02
0.105E+02 0.210E+03 -.911E+03 -.166E+02 -.232E+03 0.927E+03 0.612E+01 0.221E+02 -.161E+02 -.241E-03 0.500E-03 -.180E-02
-.149E+02 -.615E+02 0.291E+03 0.183E+02 0.777E+02 -.300E+03 -.336E+01 -.163E+02 0.901E+01 -.152E-03 -.385E-04 0.279E-02
0.742E+02 0.127E+03 -.994E+03 -.870E+02 -.130E+03 0.102E+04 0.128E+02 0.246E+01 -.285E+02 -.507E-03 0.430E-03 -.308E-02
0.707E+02 -.471E+02 0.905E+03 -.928E+02 0.412E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.183E-03 -.209E-03 0.392E-03
0.449E+02 -.587E+02 -.109E+03 -.560E+02 0.709E+02 0.124E+03 0.109E+02 -.122E+02 -.154E+02 -.315E-03 -.483E-03 0.134E-02
0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.192E-03 -.252E-03 0.331E-02
-.268E+02 0.413E+01 -.491E+03 0.292E+02 -.197E+02 0.481E+03 -.229E+01 0.156E+02 0.104E+02 0.302E-03 0.188E-03 -.120E-02
-.551E+02 0.820E+02 0.857E+03 0.507E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 0.149E-03 0.365E-04 0.224E-03
-.612E+02 -.371E+02 0.811E+02 0.763E+02 0.491E+02 -.942E+02 -.151E+02 -.119E+02 0.130E+02 -.283E-03 0.447E-03 0.165E-02
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.465E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.129E-03 0.630E-03 0.353E-02
-.101E+03 0.571E+02 -.651E+03 0.118E+03 -.655E+02 0.659E+03 -.172E+02 0.846E+01 -.799E+01 0.182E-03 0.631E-03 -.100E-02
0.453E+01 0.490E+02 0.702E+03 -.460E+01 -.641E+02 -.706E+03 0.165E+00 0.151E+02 0.362E+01 0.233E-03 0.389E-04 0.208E-02
0.457E+02 0.614E+02 -.182E+03 -.597E+02 -.756E+02 0.166E+03 0.131E+02 0.147E+02 0.172E+02 0.180E-03 0.143E-03 0.458E-03
0.113E+01 -.921E+02 0.656E+03 -.330E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.414E+01 -.285E-03 0.627E-03 0.261E-02
0.236E+02 0.138E+02 -.390E+03 -.340E+02 -.772E+01 0.403E+03 0.104E+02 -.609E+01 -.122E+02 -.301E-03 0.601E-03 -.885E-04
-.364E+02 0.226E+02 0.128E+03 0.462E+02 -.300E+02 -.113E+03 -.976E+01 0.740E+01 -.144E+02 -.698E-04 -.214E-03 0.267E-02
0.319E+02 -.880E+02 -.617E+03 -.445E+02 0.827E+02 0.596E+03 0.126E+02 0.522E+01 0.203E+02 0.571E-03 -.765E-03 -.135E-02
-.234E+02 -.529E+02 0.302E+03 0.290E+02 0.660E+02 -.314E+03 -.567E+01 -.131E+02 0.113E+02 -.252E-03 0.492E-04 0.273E-02
0.796E+02 -.181E+03 -.808E+03 -.827E+02 0.194E+03 0.821E+03 0.346E+01 -.134E+02 -.131E+02 -.348E-03 -.382E-03 -.156E-02
0.138E+02 0.116E+03 -.939E+03 -.135E+02 -.120E+03 0.957E+03 -.204E+00 0.422E+01 -.185E+02 -.164E-03 -.103E-02 -.144E-02
-.519E+01 0.628E+01 -.488E+03 -.156E+02 0.167E+02 0.479E+03 0.209E+02 -.230E+02 0.807E+01 -.146E-02 -.725E-03 -.155E-02
-.880E+02 -.170E+03 -.943E+03 0.115E+03 0.162E+03 0.970E+03 -.274E+02 0.760E+01 -.270E+02 0.225E-03 0.368E-03 -.140E-02
-.872E+02 0.108E+02 -.923E+03 0.108E+03 0.202E+02 0.935E+03 -.209E+02 -.309E+02 -.113E+02 0.214E-03 -.736E-03 -.182E-02
0.103E+03 -.162E+03 -.727E+03 -.113E+03 0.190E+03 0.704E+03 0.101E+02 -.274E+02 0.224E+02 -.212E-03 -.403E-03 -.175E-02
-.976E+02 -.102E+02 -.939E+03 0.792E+02 0.122E+02 0.970E+03 0.184E+02 -.176E+01 -.318E+02 0.402E-03 -.759E-03 -.766E-03
0.157E+03 -.281E+02 -.864E+03 -.165E+03 -.110E+02 0.866E+03 0.764E+01 0.388E+02 -.176E+01 -.211E-03 -.985E-03 -.762E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.686E+01 -.537E+00 0.151E-03 0.411E-03 0.337E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.454E-04 -.723E-04 -.182E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.131E-03 0.205E-03 0.346E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.466E-04 0.382E-04 -.206E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.479E+00 0.757E-04 0.339E-03 0.820E-04
-.410E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.599E-04 -.769E-04 -.155E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.857E-04 0.269E-03 0.119E-03
-.418E+02 -.148E+02 0.212E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.757E-04 0.250E-04 -.164E-03
-.330E+02 0.418E+02 -.297E+02 0.384E+02 -.450E+02 0.255E+02 -.556E+01 0.326E+01 0.426E+01 -.281E-03 0.423E-04 -.661E-04
0.460E+02 0.535E+02 -.964E+02 -.516E+02 -.579E+02 0.932E+02 0.580E+01 0.449E+01 0.318E+01 0.194E-03 0.244E-03 -.223E-03
0.463E+02 -.775E+02 -.146E+03 -.510E+02 0.841E+02 0.145E+03 0.486E+01 -.663E+01 0.519E+00 0.419E-04 0.805E-04 -.252E-03
-.245E+02 0.758E+02 -.159E+03 0.271E+02 -.836E+02 0.159E+03 -.253E+01 0.778E+01 -.189E+00 0.244E-04 -.112E-04 -.363E-03
0.347E+02 0.231E+01 -.196E+03 -.391E+02 -.553E+01 0.202E+03 0.445E+01 0.321E+01 -.619E+01 -.519E-04 -.125E-03 -.223E-03
-.906E+02 0.636E+01 -.143E+03 0.984E+02 -.667E+01 0.141E+03 -.798E+01 0.371E+00 0.160E+01 0.172E-04 -.120E-03 -.113E-03
-.328E+02 -.562E+02 -.177E+03 0.381E+02 0.598E+02 0.182E+03 -.538E+01 -.353E+01 -.524E+01 -.702E-05 -.133E-03 -.226E-03
0.729E+02 -.720E+02 -.113E+03 -.776E+02 0.767E+02 0.109E+03 0.493E+01 -.469E+01 0.430E+01 -.489E-04 -.990E-04 -.963E-04
-----------------------------------------------------------------------------------------------
-.108E+03 -.821E+02 0.828E+02 -.128E-12 0.568E-12 -.458E-11 0.108E+03 0.822E+02 -.828E+02 0.128E-02 -.521E-02 0.760E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.015258 0.077712 0.004954
3.61639 1.20186 7.19583 -0.072612 -0.050225 -0.002759
2.93102 0.85180 14.24868 0.130200 -0.014962 0.033370
0.95336 3.86737 3.50655 -0.034606 0.004871 0.088821
0.88511 3.71588 10.83686 -0.224775 0.370981 -0.858544
3.39957 3.60760 5.35624 0.011898 0.012479 0.050797
3.34100 3.36793 12.56351 0.033417 -0.189850 -0.046802
1.23036 6.14443 8.94875 -0.070306 -0.162874 0.110062
3.67381 6.07690 7.18436 -0.006695 0.009384 0.113374
3.26944 5.75874 14.44037 -0.063049 0.144911 0.019647
1.08088 8.72505 3.43409 0.002718 -0.007056 0.089408
0.83505 8.52989 10.86021 0.301251 -0.168487 -0.116417
3.47900 8.48857 5.35309 0.000009 -0.052186 0.081052
3.34682 8.16883 12.62551 -0.038834 0.036457 -0.084188
6.06295 1.68164 9.06016 0.063139 -0.082102 -0.256499
8.44711 0.95776 7.22042 0.087932 -0.006189 -0.048263
7.88720 1.22412 14.47892 0.022311 0.028113 0.078986
5.78885 3.58967 3.47989 0.010998 0.011808 0.062512
5.82152 4.13223 10.79981 -0.241357 0.911050 -0.320488
8.22723 3.38064 5.37634 0.033601 0.020463 0.086879
8.14585 3.45850 12.55793 0.123108 0.071016 0.116636
6.13485 6.60862 9.02305 -0.038438 -0.090707 0.082042
8.50944 5.88563 7.14719 0.039706 0.035751 0.082373
7.97575 6.42812 15.27016 -0.047836 -0.021082 0.072765
5.86005 8.46696 3.45793 0.007128 0.018371 0.084593
5.72428 9.00627 10.85230 0.310048 -0.669981 0.469504
8.32562 8.27961 5.30484 0.008777 -0.021594 0.100247
8.17132 8.35531 12.76940 0.047482 0.088311 -0.056628
9.39866 3.79362 15.25076 0.117668 -0.068541 0.112587
5.23103 2.20179 15.25502 0.013625 0.096688 0.117465
5.53759 5.08077 16.50527 -0.067141 -0.065882 0.005234
0.67119 0.16173 2.42132 -0.005000 -0.013359 -0.036203
0.76780 0.29346 10.27278 -0.103168 -0.016816 -0.016289
2.91128 2.35946 6.28834 0.000832 0.031695 -0.010817
2.93003 1.79202 12.90296 0.053819 0.140773 -0.002233
1.47831 2.63152 2.52086 0.014187 0.004040 -0.045105
1.49556 2.70844 9.72226 -0.042644 -0.137371 -0.064005
4.04844 4.78404 6.27610 0.014865 -0.106717 -0.059160
3.43305 4.23338 13.94299 0.069391 0.066220 0.068303
4.50654 3.02370 4.31286 0.057027 -0.024663 -0.042367
4.34341 3.66693 11.26079 -0.512981 -0.683505 1.244230
2.14386 4.25717 4.55451 -0.071791 0.019502 -0.048348
1.90579 3.95386 12.03024 0.124885 0.011529 0.153434
2.57870 0.69806 8.34730 0.036684 -0.003033 -0.022976
1.45327 0.69286 14.91301 -0.255263 -0.108630 -0.073329
0.11021 1.42344 7.87481 -0.029847 0.021020 -0.021789
8.73237 2.26882 15.44194 -0.008983 0.074540 -0.026800
0.46855 5.08377 2.57039 0.014602 -0.003011 -0.020993
0.66453 5.14960 10.10374 -0.269831 0.133607 -0.373881
2.97805 7.24526 6.28421 -0.020910 0.084208 -0.064519
3.70555 6.68626 13.16023 0.057657 -0.084510 0.109927
1.58928 7.44464 2.49881 0.010230 -0.013627 -0.038429
1.37728 7.59736 9.65529 -0.041051 0.118536 0.048390
4.08337 9.68223 6.28579 0.018659 -0.054703 -0.031603
3.64208 9.18603 13.86253 -0.000950 0.034712 0.031941
4.61780 7.90053 4.34818 0.052935 0.008646 -0.037642
4.25961 8.49336 11.33067 0.232574 0.131878 -0.227659
2.24916 9.12422 4.50229 -0.065467 0.025168 -0.048188
1.79341 8.40881 12.17449 0.135778 -0.023509 0.080228
2.67365 5.63953 8.39714 0.044077 0.020552 -0.058927
0.25361 6.27231 7.66067 -0.000283 0.048239 -0.062280
9.00433 5.26222 15.93978 0.033686 -0.078981 -0.087947
5.41072 9.63904 2.44869 0.023436 -0.014909 -0.030634
5.58200 0.79556 10.34351 0.077728 -0.049867 0.268754
7.93904 1.91280 6.00913 -0.028282 0.055595 -0.016624
7.62027 1.98583 13.05149 -0.039022 -0.002106 -0.028663
6.31234 2.32119 2.53686 -0.010940 -0.006580 -0.034479
6.39338 3.17739 9.61049 0.069972 -0.046668 0.225488
8.53974 4.34863 6.64330 -0.020295 -0.110769 -0.087753
8.97967 4.19836 13.72962 -0.057584 -0.038284 -0.119027
9.47558 3.22251 4.35528 0.090445 -0.019479 -0.076442
9.19630 3.19497 11.41241 0.992484 -0.328601 -1.617782
6.95325 3.96298 4.55802 -0.068503 0.017493 -0.049313
6.85811 4.26217 12.04879 0.009161 0.026238 0.039154
7.36775 0.96360 8.43014 -0.111125 0.030962 0.087504
6.46525 1.06574 15.30314 0.052867 -0.015288 -0.060150
4.92637 1.82554 7.91693 0.057632 0.019795 0.073813
3.79141 1.48640 15.50268 -0.048083 -0.059107 -0.048677
5.37401 4.77851 2.47698 0.012179 0.009465 -0.046284
5.70209 5.65574 10.26315 -0.217344 0.039941 -0.331575
8.02405 6.79255 5.89061 -0.024736 0.079039 -0.064672
8.15759 7.02258 13.73090 0.109464 -0.045793 -0.012154
6.35244 7.18407 2.51896 0.015317 0.003596 -0.034192
6.29235 8.10836 9.62738 -0.016167 0.140195 -0.027298
8.64195 9.21814 6.59683 0.000225 -0.060163 -0.046992
8.57920 9.55536 13.94186 -0.014456 0.065625 -0.024324
9.57290 8.14634 4.28435 0.098081 -0.006946 -0.073208
9.10077 8.08767 11.38626 -0.878275 0.468144 1.885130
7.05564 8.87635 4.48975 -0.085643 0.048232 -0.073034
6.72769 8.83810 12.16509 0.041685 0.015619 0.046155
7.53745 6.07474 8.42896 -0.024091 -0.008962 -0.006678
6.54896 5.66259 15.29512 -0.115792 -0.054885 -0.107356
5.04257 6.65376 7.83014 -0.018174 0.022634 -0.068625
4.17436 5.85401 15.79701 0.308724 -0.008258 -0.035496
5.37695 3.43834 16.28683 0.039399 -0.006719 -0.150659
5.23837 2.65313 13.66323 0.129748 -0.057474 -0.206478
8.14525 7.62907 16.38362 -0.079936 -0.049596 -0.127178
1.18170 3.58991 15.77715 -0.117338 0.078873 -0.041388
1.78137 6.33314 14.80282 -0.129998 0.043962 0.023794
6.57165 5.18288 17.84294 -0.018395 0.188115 -0.289822
4.29753 5.59113 18.07767 -0.181998 -0.383691 0.103027
0.97890 1.10553 2.51757 -0.001012 -0.006503 0.006327
1.91994 2.91559 1.70414 0.005799 -0.010616 0.021688
0.90863 5.97807 2.57133 -0.003548 -0.013135 0.011628
2.02044 7.69333 1.66475 -0.000549 -0.010136 0.039155
5.74587 0.83143 2.53578 0.000846 -0.016808 -0.011604
6.68857 2.58671 1.68167 0.000268 -0.004390 0.025619
5.74850 5.70069 2.54215 0.005325 -0.010766 0.007859
6.74205 7.43679 1.66582 0.007816 -0.014715 0.032642
5.95965 2.22483 13.14351 -0.069389 0.090764 0.047642
0.75469 0.14096 14.49830 0.155241 0.123070 0.073222
7.55995 8.40128 16.29344 0.084675 -0.056198 -0.017477
1.46311 2.65310 15.78553 0.036682 -0.051670 0.007910
1.27873 5.93819 15.53640 0.046123 -0.017507 0.055123
7.52148 5.13661 17.61996 -0.120674 0.061040 0.040016
4.91245 6.04598 18.68871 -0.143921 0.059934 0.006581
3.70639 6.20136 17.57511 0.186119 0.009181 0.350130
-----------------------------------------------------------------------------------
total drift: 0.070283 0.038397 0.053050
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2474104308 eV
energy without entropy= -846.3876604727 energy(sigma->0) = -846.29416044
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.982 0.499 2.111
4 0.627 0.982 0.504 2.113
5 0.625 1.001 0.535 2.161
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.472 2.003
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.983 0.506 2.114
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.974 0.508 2.102
14 0.624 0.988 0.518 2.129
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.472 2.037
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.520 2.118
21 0.635 1.028 0.554 2.217
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.620 0.941 0.464 2.025
25 0.629 0.982 0.501 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.980 0.519 2.116
28 0.600 0.892 0.432 1.923
29 0.623 0.955 0.472 2.050
30 0.624 0.966 0.486 2.075
31 0.592 0.876 0.430 1.898
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.988 0.006 4.228
35 1.238 2.969 0.006 4.213
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.006 0.006 4.249
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.008 0.006 4.253
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.237 2.959 0.006 4.201
48 1.238 2.973 0.009 4.220
49 1.232 2.999 0.005 4.237
50 1.234 2.988 0.006 4.229
51 1.236 2.988 0.006 4.231
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.984 0.007 4.232
56 1.235 2.991 0.006 4.231
57 1.232 3.002 0.005 4.240
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.231
60 1.235 2.990 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.242 2.943 0.006 4.191
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.994 0.007 4.242
71 1.230 3.005 0.005 4.240
72 1.233 3.020 0.006 4.259
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 1.240 2.952 0.006 4.197
77 1.231 3.005 0.005 4.241
78 1.242 2.971 0.007 4.220
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.229 2.973 0.005 4.207
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.944 0.005 4.182
87 1.229 3.008 0.004 4.242
88 1.239 2.955 0.006 4.199
89 1.233 2.994 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.241 2.973 0.006 4.220
93 1.230 3.008 0.005 4.243
94 1.239 2.967 0.005 4.211
95 1.230 2.985 0.005 4.220
96 1.245 2.980 0.010 4.236
97 1.244 2.949 0.011 4.205
98 1.245 2.957 0.011 4.213
99 1.243 2.962 0.010 4.215
100 1.246 2.946 0.011 4.202
101 1.249 2.958 0.014 4.222
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.139 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 0.146 0.006 0.000 0.153
111 0.146 0.006 0.000 0.152
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.155
114 0.151 0.006 0.000 0.157
115 0.153 0.006 0.000 0.159
116 0.150 0.006 0.000 0.156
117 0.146 0.006 0.000 0.152
--------------------------------------------------
tot 108.09 239.18 16.05 363.33
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1087.805
User time (sec): 867.516
System time (sec): 220.289
Elapsed time (sec): 1088.396
Maximum memory used (kb): 952232.
Average memory used (kb): N/A
Minor page faults: 311550
Major page faults: 0
Voluntary context switches: 25379