iterations/neb0_image04_iter8_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 2025.06.30 21:52:37
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.381 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.347 0.537- 39 1.62 43 1.64 35 1.66 41 1.68
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.326 0.592 0.617- 39 1.63 51 1.65 99 1.65 94 1.68
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.840 0.539- 51 1.61 57 1.62 55 1.63 59 1.63
15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.657 0.651- 92 1.63 97 1.63 82 1.65 62 1.68
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.840 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.543 0.215 0.650- 95 1.60 78 1.61 96 1.64 76 1.66
31 0.576 0.506 0.700- 92 1.61 95 1.65 100 1.74 94 1.91
32 0.070 0.016 0.103- 102 1.00 11 1.61
33 0.080 0.030 0.438- 12 1.62 1 1.63
34 0.300 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.187 0.552- 3 1.64 7 1.66
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.357 0.437 0.595- 7 1.62 10 1.63
40 0.463 0.310 0.184- 6 1.63 18 1.63
41 0.447 0.376 0.481- 19 1.62 7 1.68
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.152 0.071 0.638- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 17 1.65 29 1.68
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.377 0.688 0.563- 14 1.61 10 1.65
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.376 0.944 0.591- 3 1.62 14 1.63
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 14 1.62 26 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.864 0.520- 12 1.63 14 1.63
60 0.275 0.578 0.358- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.923 0.538 0.679- 29 1.67 24 1.68
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.200 0.556- 17 1.64 21 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.921 0.428 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.57 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.704 0.436 0.515- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.651- 17 1.65 30 1.66
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.151 0.662- 30 1.61 3 1.65
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.718 0.586- 28 1.65 24 1.65
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.594- 17 1.66 28 1.72
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.671 0.578 0.652- 31 1.61 24 1.63
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.412 0.600 0.679- 10 1.68 31 1.91
95 0.568 0.338 0.694- 30 1.60 31 1.65
96 0.541 0.268 0.583- 110 0.98 30 1.64
97 0.829 0.779 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.167 0.646 0.627- 114 0.98 10 1.65
100 0.668 0.500 0.763- 115 1.02 31 1.74
101 0.404 0.662 0.782- 117 1.11
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.227 0.560- 96 0.98
111 0.082 0.014 0.619- 45 0.98
112 0.768 0.857 0.695- 97 0.97
113 0.149 0.270 0.675- 98 0.98
114 0.121 0.612 0.661- 99 0.98
115 0.767 0.526 0.771- 100 1.02
116 0.503 0.604 0.808-
117 0.360 0.689 0.740- 101 1.11
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)
0.126375450 0.128919810 0.385945400
0.372044600 0.122818360 0.307081140
0.303362090 0.088373270 0.608894070
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343538590 0.347048980 0.536556060
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.326211740 0.592139410 0.616855500
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.344005360 0.839505380 0.539033750
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813799780 0.121179810 0.616624080
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836781600 0.352853970 0.535912170
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.817897870 0.656794180 0.650943090
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839608740 0.855510440 0.544656540
0.965305100 0.386726650 0.650790780
0.543420270 0.214767620 0.649542400
0.576122640 0.506388220 0.699737370
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.301509160 0.186797390 0.552289900
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357396640 0.437167790 0.594619970
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196498840 0.406751080 0.513551590
0.265553040 0.071117070 0.356231120
0.151722130 0.070907040 0.637526000
0.012226590 0.145558030 0.336063180
0.896825160 0.229863240 0.658296640
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.377361230 0.687943450 0.562713490
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375515770 0.944363830 0.591481570
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185005860 0.864492580 0.519529300
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.923430770 0.538267560 0.678863720
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784033600 0.200396020 0.556051990
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.921128960 0.427928720 0.585938950
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704234030 0.435698380 0.514514580
0.757023620 0.098367930 0.359767150
0.667971570 0.097989100 0.650918010
0.506479600 0.186823210 0.337860890
0.393971870 0.150699730 0.662298560
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.834808670 0.717890950 0.585576780
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886416280 0.977886790 0.593595710
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691607400 0.906630720 0.519212080
0.774439330 0.622893030 0.359716800
0.670986700 0.577846320 0.652071360
0.518404930 0.682313640 0.334156250
0.411895050 0.599974010 0.678819570
0.568162970 0.338118460 0.693654850
0.541469070 0.268116730 0.582992080
0.828625460 0.778614540 0.698578060
0.120822790 0.366267590 0.673456840
0.166826450 0.645503630 0.626681840
0.667801290 0.499806470 0.763346140
0.404035500 0.661725860 0.782089930
0.101375550 0.112933270 0.107391510
0.197948590 0.298688750 0.072670920
0.094163750 0.612972430 0.109686470
0.208262540 0.788998900 0.070989570
0.590580280 0.084804050 0.108168820
0.687323740 0.264937060 0.071711790
0.590850590 0.584506350 0.108440830
0.692812450 0.762671120 0.071035100
0.614695770 0.227177620 0.559721880
0.081877830 0.013991970 0.619197630
0.767610050 0.856932300 0.694648920
0.148723720 0.269798830 0.675069140
0.120956830 0.612330560 0.661115590
0.767430990 0.525586090 0.771155530
0.502806590 0.604166620 0.807822980
0.360023970 0.689178940 0.739771560
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)
0.12637545 0.12891981 0.38594540
0.37204460 0.12281836 0.30708114
0.30336209 0.08837327 0.60889407
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34353859 0.34704898 0.53655606
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.32621174 0.59213941 0.61685550
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34400536 0.83950538 0.53903375
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81379978 0.12117981 0.61662408
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83678160 0.35285397 0.53591217
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81789787 0.65679418 0.65094309
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83960874 0.85551044 0.54465654
0.96530510 0.38672665 0.65079078
0.54342027 0.21476762 0.64954240
0.57612264 0.50638822 0.69973737
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30150916 0.18679739 0.55228990
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35739664 0.43716779 0.59461997
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19649884 0.40675108 0.51355159
0.26555304 0.07111707 0.35623112
0.15172213 0.07090704 0.63752600
0.01222659 0.14555803 0.33606318
0.89682516 0.22986324 0.65829664
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37736123 0.68794345 0.56271349
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37551577 0.94436383 0.59148157
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18500586 0.86449258 0.51952930
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92343077 0.53826756 0.67886372
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78403360 0.20039602 0.55605199
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92112896 0.42792872 0.58593895
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70423403 0.43569838 0.51451458
0.75702362 0.09836793 0.35976715
0.66797157 0.09798910 0.65091801
0.50647960 0.18682321 0.33786089
0.39397187 0.15069973 0.66229856
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83480867 0.71789095 0.58557678
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88641628 0.97788679 0.59359571
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69160740 0.90663072 0.51921208
0.77443933 0.62289303 0.35971680
0.67098670 0.57784632 0.65207136
0.51840493 0.68231364 0.33415625
0.41189505 0.59997401 0.67881957
0.56816297 0.33811846 0.69365485
0.54146907 0.26811673 0.58299208
0.82862546 0.77861454 0.69857806
0.12082279 0.36626759 0.67345684
0.16682645 0.64550363 0.62668184
0.66780129 0.49980647 0.76334614
0.40403550 0.66172586 0.78208993
0.10137555 0.11293327 0.10739151
0.19794859 0.29868875 0.07267092
0.09416375 0.61297243 0.10968647
0.20826254 0.78899890 0.07098957
0.59058028 0.08480405 0.10816882
0.68732374 0.26493706 0.07171179
0.59085059 0.58450635 0.10844083
0.69281245 0.76267112 0.07103510
0.61469577 0.22717762 0.55972188
0.08187783 0.01399197 0.61919763
0.76761005 0.85693230 0.69464892
0.14872372 0.26979883 0.67506914
0.12095683 0.61233056 0.66111559
0.76743099 0.52558609 0.77115553
0.50280659 0.60416662 0.80782298
0.36002397 0.68917894 0.73977156
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.95605728 0.86113742 14.26497543
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34754995 3.38175632 12.57026368
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.17871158 5.76999590 14.45149326
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35209831 8.18040906 12.62831020
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92992547 1.18081485 14.44607163
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15386768 3.43832200 12.55517883
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.96985857 6.40001266 15.25008641
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18141624 8.33636749 12.76003913
9.40624179 3.76838823 15.24651814
5.29526101 2.09276441 15.21727149
5.61392336 4.93440886 16.39322319
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.93800174 1.82021354 12.93887104
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48258723 4.25990284 13.93056638
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91474758 3.96351268 12.03132231
2.58763380 0.69298749 8.34566869
1.47842899 0.69094089 14.93575512
0.11913981 1.41836402 7.87318064
8.73895134 2.23986097 15.42236303
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.67712858 6.70354112 13.18307158
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65914583 9.20218336 13.85704095
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80275630 8.42389234 12.17136619
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
8.99820492 5.24505135 15.90420200
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.63987429 1.95272295 13.02700809
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97577535 4.16987438 13.72719022
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86228174 4.24558444 12.05388294
7.37668040 0.95852859 8.42850966
6.50892873 0.95483715 15.24949884
4.93529930 1.82046514 7.91529682
3.83898797 1.46846639 15.51611873
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.13464282 6.99535914 13.71870542
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63752389 9.52884181 13.90657034
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73924382 8.83449986 12.16393446
7.54638465 6.06966901 8.42733008
6.53830912 5.63071945 15.27651916
5.05150353 6.64868245 7.82850569
4.01363717 5.84633875 15.90316766
5.53636179 3.29473447 16.25072386
5.27624789 2.61261521 13.65815189
8.07439164 7.58706923 16.36606324
1.17733593 3.56902860 15.77753134
1.62561031 6.28999393 14.68170161
6.50726947 4.87027418 17.88342910
3.93705120 6.44806853 18.32255261
0.98783580 1.10045792 2.51593393
1.92887440 2.91051876 1.70251106
0.91756171 5.97299951 2.56969952
2.02937683 7.68825776 1.66312093
5.75480323 0.82635780 2.53414450
6.69750247 2.58163149 1.68004087
5.75743722 5.69561692 2.54051706
6.75098621 7.43171145 1.66418759
5.98979229 2.21369143 13.11298509
0.79784378 0.13634223 14.50636393
7.47983796 8.35022255 16.27401261
1.44921152 2.62900614 15.81530379
1.17864206 5.96674492 15.48840449
7.47809314 5.12147905 18.06638499
4.89950831 5.88719288 18.92541827
3.50818877 6.71558013 17.33113138
--------------------------------------------------------------------------------------------------------
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 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. 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 1354
Maximum index for augmentation-charges 1357 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4222351E+04 (-0.2384558E+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 = 45935.73926521
-Hartree energ DENC = -76066.80364032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.64398937
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02555134
eigenvalues EBANDS = -1918.31394789
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4222.35113411 eV
energy without entropy = 4222.32558278 energy(sigma->0) = 4222.34261700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4648946E+04 (-0.4552981E+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 = 45935.73926521
-Hartree energ DENC = -76066.80364032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.64398937
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01190295
eigenvalues EBANDS = -6567.24611658
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.59468297 eV
energy without entropy = -426.60658592 energy(sigma->0) = -426.59865062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5126783E+03 (-0.5103377E+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 = 45935.73926521
-Hartree energ DENC = -76066.80364032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.64398937
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01607261
eigenvalues EBANDS = -7079.92862273
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -939.27301945 eV
energy without entropy = -939.28909206 energy(sigma->0) = -939.27837699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1232650E+02 (-0.1227867E+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 = 45935.73926521
-Hartree energ DENC = -76066.80364032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.64398937
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01592143
eigenvalues EBANDS = -7092.25497011
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.59951801 eV
energy without entropy = -951.61543945 energy(sigma->0) = -951.60482516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4078358E+00 (-0.4073038E+00)
number of electron 559.9999857 magnetization
augmentation part 51.8373544 magnetization
Broyden mixing:
rms(total) = 0.81078E+01 rms(broyden)= 0.81022E+01
rms(prec ) = 0.84212E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45935.73926521
-Hartree energ DENC = -76066.80364032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.64398937
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01578418
eigenvalues EBANDS = -7092.66266867
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.00735382 eV
energy without entropy = -952.02313800 energy(sigma->0) = -952.01261521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081770E+03 (-0.4726956E+02)
number of electron 559.9999881 magnetization
augmentation part 42.1311072 magnetization
Broyden mixing:
rms(total) = 0.37552E+01 rms(broyden)= 0.37528E+01
rms(prec ) = 0.37879E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1281
1.1281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45935.73926521
-Hartree energ DENC = -77373.42776875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.41820477
PAW double counting = 45781.34615732 -45384.64222884
entropy T*S EENTRO = 0.01300981
eigenvalues EBANDS = -5737.99418410
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.83037358 eV
energy without entropy = -843.84338339 energy(sigma->0) = -843.83471019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.4809987E+00 (-0.1433011E+01)
number of electron 559.9999881 magnetization
augmentation part 41.4949168 magnetization
Broyden mixing:
rms(total) = 0.14613E+01 rms(broyden)= 0.14611E+01
rms(prec ) = 0.14894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
1.2743 1.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45935.73926521
-Hartree energ DENC = -77575.45524072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1808.99349961
PAW double counting = 65132.02337492 -64734.87635549
entropy T*S EENTRO = 0.01380417
eigenvalues EBANDS = -5546.50489355
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.34937485 eV
energy without entropy = -843.36317902 energy(sigma->0) = -843.35397624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3273864E+00 (-0.9532005E-01)
number of electron 559.9999881 magnetization
augmentation part 41.6870486 magnetization
Broyden mixing:
rms(total) = 0.59660E+00 rms(broyden)= 0.59658E+00
rms(prec ) = 0.61383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5582
1.0846 1.0846 2.5055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45935.73926521
-Hartree energ DENC = -77675.19734881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1812.98650199
PAW double counting = 75142.64302963 -74745.57659250
entropy T*S EENTRO = 0.01339653
eigenvalues EBANDS = -5450.34741151
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.02198847 eV
energy without entropy = -843.03538501 energy(sigma->0) = -843.02645398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3591362E-01 (-0.4059801E-01)
number of electron 559.9999881 magnetization
augmentation part 41.6225114 magnetization
Broyden mixing:
rms(total) = 0.86453E-01 rms(broyden)= 0.86410E-01
rms(prec ) = 0.97193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4934
2.5171 1.0340 1.0340 1.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45935.73926521
-Hartree energ DENC = -77799.67440201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.72260381
PAW double counting = 82947.62053628 -82551.08402408
entropy T*S EENTRO = 0.01349932
eigenvalues EBANDS = -5331.04072438
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.98607485 eV
energy without entropy = -842.99957417 energy(sigma->0) = -842.99057462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.4898984E-02 (-0.6918430E-02)
number of electron 559.9999881 magnetization
augmentation part 41.5798411 magnetization
Broyden mixing:
rms(total) = 0.58922E-01 rms(broyden)= 0.58893E-01
rms(prec ) = 0.67565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3858
2.5513 1.6652 1.0255 1.0255 0.6614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45935.73926521
-Hartree energ DENC = -77823.31005340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.26590281
PAW double counting = 82500.05601552 -82103.49467126
entropy T*S EENTRO = 0.01345711
eigenvalues EBANDS = -5307.97806082
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.99097384 eV
energy without entropy = -843.00443095 energy(sigma->0) = -842.99545954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1090359E-02 (-0.6785611E-03)
number of electron 559.9999881 magnetization
augmentation part 41.5916815 magnetization
Broyden mixing:
rms(total) = 0.32941E-01 rms(broyden)= 0.32938E-01
rms(prec ) = 0.42246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.5066 2.2639 1.0195 1.0195 1.0120 1.0120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45935.73926521
-Hartree energ DENC = -77835.41024509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.39208653
PAW double counting = 82289.11130982 -81892.46993628
entropy T*S EENTRO = 0.01348603
eigenvalues EBANDS = -5296.08302068
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.98988348 eV
energy without entropy = -843.00336951 energy(sigma->0) = -842.99437882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.2869507E-03 (-0.6975109E-03)
number of electron 559.9999881 magnetization
augmentation part 41.5922333 magnetization
Broyden mixing:
rms(total) = 0.11705E-01 rms(broyden)= 0.11693E-01
rms(prec ) = 0.21297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5038
2.9636 2.5161 1.1464 1.1464 0.8964 0.9288 0.9288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45935.73926521
-Hartree energ DENC = -77853.30172683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.53726681
PAW double counting = 81975.64186539 -81578.93596830
entropy T*S EENTRO = 0.01356336
eigenvalues EBANDS = -5278.40103316
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.98959653 eV
energy without entropy = -843.00315989 energy(sigma->0) = -842.99411765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1950349E-02 (-0.4109636E-03)
number of electron 559.9999881 magnetization
augmentation part 41.5974401 magnetization
Broyden mixing:
rms(total) = 0.13432E-01 rms(broyden)= 0.13427E-01
rms(prec ) = 0.17819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5080
3.1050 2.5430 1.1701 1.1701 1.1500 1.1500 0.8878 0.8878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45935.73926521
-Hartree energ DENC = -77867.06206193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.61366547
PAW double counting = 81879.23944538 -81482.48597331
entropy T*S EENTRO = 0.01359735
eigenvalues EBANDS = -5264.76665604
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.99154688 eV
energy without entropy = -843.00514422 energy(sigma->0) = -842.99607932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3605546E-02 (-0.2966696E-03)
number of electron 559.9999881 magnetization
augmentation part 41.5961141 magnetization
Broyden mixing:
rms(total) = 0.90045E-02 rms(broyden)= 0.89950E-02
rms(prec ) = 0.12038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5830
3.4453 2.4916 2.0588 1.1362 1.1362 0.8751 1.0627 1.0206 1.0206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45935.73926521
-Hartree energ DENC = -77875.37227777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.64359009
PAW double counting = 81936.09777339 -81539.34619762
entropy T*S EENTRO = 0.01360612
eigenvalues EBANDS = -5256.48808284
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.99515242 eV
energy without entropy = -843.00875854 energy(sigma->0) = -842.99968779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4329507E-02 (-0.1146443E-03)
number of electron 559.9999881 magnetization
augmentation part 41.5950250 magnetization
Broyden mixing:
rms(total) = 0.37779E-02 rms(broyden)= 0.37715E-02
rms(prec ) = 0.56403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6999
4.7144 2.7438 2.4816 1.0895 1.0895 1.0853 1.0853 0.9247 0.9247 0.8599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45935.73926521
-Hartree energ DENC = -77884.01967192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.67273655
PAW double counting = 82013.68905182 -81616.94208762
entropy T*S EENTRO = 0.01366527
eigenvalues EBANDS = -5247.86961223
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.99948193 eV
energy without entropy = -843.01314720 energy(sigma->0) = -843.00403702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2302327E-02 (-0.4383829E-04)
number of electron 559.9999881 magnetization
augmentation part 41.5935795 magnetization
Broyden mixing:
rms(total) = 0.36277E-02 rms(broyden)= 0.36260E-02
rms(prec ) = 0.43161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7065
5.3416 2.8187 2.4516 1.0330 1.0330 1.2373 0.9974 0.9974 1.1045 0.9503
0.8069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45935.73926521
-Hartree energ DENC = -77888.59374219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.68206341
PAW double counting = 82035.71608212 -81638.97411810
entropy T*S EENTRO = 0.01365446
eigenvalues EBANDS = -5243.30216015
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.00178425 eV
energy without entropy = -843.01543871 energy(sigma->0) = -843.00633574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.9564032E-03 (-0.1911812E-04)
number of electron 559.9999881 magnetization
augmentation part 41.5933776 magnetization
Broyden mixing:
rms(total) = 0.24868E-02 rms(broyden)= 0.24851E-02
rms(prec ) = 0.29680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6858
5.6112 2.7988 2.4653 1.3066 1.0149 1.0149 1.1529 1.1529 1.0431 1.0431
0.8131 0.8131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45935.73926521
-Hartree energ DENC = -77889.78210978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.67945130
PAW double counting = 82023.72814610 -81626.98695599
entropy T*S EENTRO = 0.01365061
eigenvalues EBANDS = -5242.11135910
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.00274066 eV
energy without entropy = -843.01639126 energy(sigma->0) = -843.00729086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) :-0.6550028E-03 (-0.2800400E-05)
number of electron 559.9999881 magnetization
augmentation part 41.5937054 magnetization
Broyden mixing:
rms(total) = 0.14160E-02 rms(broyden)= 0.14158E-02
rms(prec ) = 0.18173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8310
6.7562 3.0747 2.4741 2.4741 0.9573 0.9573 1.1732 1.1732 1.0364 1.0364
0.9451 0.9451 0.8005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45935.73926521
-Hartree energ DENC = -77890.35313466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.67614437
PAW double counting = 82016.48625045 -81619.74514371
entropy T*S EENTRO = 0.01365141
eigenvalues EBANDS = -5241.53759972
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.00339566 eV
energy without entropy = -843.01704707 energy(sigma->0) = -843.00794613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2535
total energy-change (2. order) :-0.6451566E-03 (-0.4024132E-05)
number of electron 559.9999881 magnetization
augmentation part 41.5940911 magnetization
Broyden mixing:
rms(total) = 0.75370E-03 rms(broyden)= 0.75311E-03
rms(prec ) = 0.91930E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8246
7.0596 3.2965 2.5733 2.3729 0.9803 0.9803 1.1791 1.1791 1.1685 1.0440
1.0440 1.0064 0.8304 0.8304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45935.73926521
-Hartree energ DENC = -77891.05887665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.67212978
PAW double counting = 82007.50712985 -81610.76644483
entropy T*S EENTRO = 0.01364982
eigenvalues EBANDS = -5240.82806499
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.00404082 eV
energy without entropy = -843.01769064 energy(sigma->0) = -843.00859076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.1156877E-03 (-0.2908017E-05)
number of electron 559.9999881 magnetization
augmentation part 41.5939593 magnetization
Broyden mixing:
rms(total) = 0.51962E-03 rms(broyden)= 0.51837E-03
rms(prec ) = 0.61547E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7969
7.3204 3.4490 2.7357 2.4416 1.2321 1.2321 0.9764 0.9764 1.2406 1.0503
0.9664 0.9664 0.9174 0.7553 0.6934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45935.73926521
-Hartree energ DENC = -77891.20057697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.67460936
PAW double counting = 82009.73998797 -81612.99972182
entropy T*S EENTRO = 0.01365172
eigenvalues EBANDS = -5240.68854298
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.00415650 eV
energy without entropy = -843.01780822 energy(sigma->0) = -843.00870708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5703252E-04 (-0.3751189E-06)
number of electron 559.9999881 magnetization
augmentation part 41.5939969 magnetization
Broyden mixing:
rms(total) = 0.48800E-03 rms(broyden)= 0.48793E-03
rms(prec ) = 0.54084E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8177
7.5092 3.6781 2.8097 2.4325 1.6393 0.9692 0.9692 1.2327 1.2327 0.9987
0.9987 1.0680 1.0680 0.8104 0.8337 0.8337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45935.73926521
-Hartree energ DENC = -77891.24525224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.67502660
PAW double counting = 82008.37613741 -81611.63506930
entropy T*S EENTRO = 0.01365233
eigenvalues EBANDS = -5240.64514454
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.00421354 eV
energy without entropy = -843.01786587 energy(sigma->0) = -843.00876431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.3098470E-04 (-0.2244491E-06)
number of electron 559.9999881 magnetization
augmentation part 41.5940168 magnetization
Broyden mixing:
rms(total) = 0.23311E-03 rms(broyden)= 0.23301E-03
rms(prec ) = 0.26589E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8913
7.8725 4.5906 2.8973 2.5068 2.2260 0.9795 0.9795 1.1716 1.1716 1.0443
1.0443 1.0796 0.9775 0.9775 0.9914 0.8206 0.8206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45935.73926521
-Hartree energ DENC = -77891.27697298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.67535033
PAW double counting = 82009.39047122 -81612.64874456
entropy T*S EENTRO = 0.01365302
eigenvalues EBANDS = -5240.61443775
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.00424452 eV
energy without entropy = -843.01789755 energy(sigma->0) = -843.00879553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1173274E-04 (-0.1586986E-06)
number of electron 559.9999881 magnetization
augmentation part 41.5939948 magnetization
Broyden mixing:
rms(total) = 0.11226E-03 rms(broyden)= 0.11206E-03
rms(prec ) = 0.12997E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8469
7.8379 4.7431 2.9019 2.4954 2.3293 0.9809 0.9809 1.2603 1.2603 1.0217
1.0217 0.9789 0.9789 1.1171 1.0185 0.7933 0.7933 0.7305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45935.73926521
-Hartree energ DENC = -77891.30532135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.67578661
PAW double counting = 82009.82371999 -81613.08173064
entropy T*S EENTRO = 0.01365408
eigenvalues EBANDS = -5240.58680115
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.00425625 eV
energy without entropy = -843.01791034 energy(sigma->0) = -843.00880762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1841596E-05 (-0.4450034E-07)
number of electron 559.9999881 magnetization
augmentation part 41.5939948 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45935.73926521
-Hartree energ DENC = -77891.31536822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.67599147
PAW double counting = 82010.00266756 -81613.26076934
entropy T*S EENTRO = 0.01365451
eigenvalues EBANDS = -5240.57687029
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.00425810 eV
energy without entropy = -843.01791260 energy(sigma->0) = -843.00880960
--------------------------------------------------------------------------------------------------------
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 -90.2680 2 -90.2810 3 -90.1942 4 -89.9685 5 -90.0236
6 -90.2198 7 -90.3261 8 -90.1570 9 -90.2261 10 -90.0234
11 -89.9416 12 -90.3723 13 -90.2073 14 -90.2157 15 -90.4194
16 -90.2618 17 -91.1307 18 -89.9838 19 -90.3474 20 -90.1910
21 -90.4163 22 -90.2103 23 -90.1578 24 -90.6622 25 -89.9629
26 -90.5269 27 -90.1856 28 -91.1917 29 -90.7420 30 -90.5268
31 -91.2809 32 -75.4626 33 -76.2563 34 -76.1413 35 -75.9762
36 -76.4777 37 -76.0786 38 -76.1352 39 -75.8195 40 -76.0685
41 -76.1899 42 -76.0762 43 -75.6992 44 -76.1659 45 -76.2644
46 -76.1682 47 -76.6604 48 -75.4921 49 -75.9509 50 -76.0944
51 -76.0344 52 -76.4483 53 -76.1775 54 -76.1495 55 -76.1788
56 -76.0565 57 -76.2559 58 -76.0561 59 -76.2939 60 -76.0970
61 -76.0541 62 -76.4639 63 -75.4932 64 -76.4611 65 -76.1242
66 -76.8825 67 -76.5303 68 -76.3886 69 -76.1074 70 -76.5531
71 -76.0785 72 -76.3220 73 -76.0629 74 -76.5079 75 -76.2439
76 -76.7196 77 -76.2633 78 -76.3346 79 -75.5215 80 -76.0709
81 -76.0824 82 -76.5447 83 -76.5167 84 -76.2028 85 -76.1490
86 -76.9049 87 -76.0553 88 -76.4937 89 -76.0454 90 -76.4461
91 -76.1552 92 -76.4459 93 -76.1660 94 -75.7507 95 -76.6302
96 -76.4649 97 -76.3076 98 -76.3191 99 -75.9407 100 -76.0362
101 -74.2144 102 -38.9508 103 -40.6915 104 -38.9886 105 -40.6491
106 -38.9651 107 -40.7384 108 -38.9972 109 -40.7235 110 -40.4264
111 -40.2789 112 -40.5551 113 -40.1917 114 -39.9906 115 -39.9117
116 -37.9791 117 -37.9482
E-fermi : -0.6986 XC(G=0): -6.1614 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.3959 2.00000
2 -21.8373 2.00000
3 -21.8197 2.00000
4 -21.6852 2.00000
5 -21.6193 2.00000
6 -21.5455 2.00000
7 -21.5243 2.00000
8 -21.4520 2.00000
9 -21.4085 2.00000
10 -21.4013 2.00000
11 -21.3974 2.00000
12 -21.3436 2.00000
13 -21.3153 2.00000
14 -21.1278 2.00000
15 -21.1209 2.00000
16 -21.0690 2.00000
17 -21.0480 2.00000
18 -20.9983 2.00000
19 -20.9852 2.00000
20 -20.9408 2.00000
21 -20.8787 2.00000
22 -20.8768 2.00000
23 -20.8488 2.00000
24 -20.7973 2.00000
25 -20.7006 2.00000
26 -20.6314 2.00000
27 -20.5857 2.00000
28 -20.5235 2.00000
29 -20.4921 2.00000
30 -20.4610 2.00000
31 -20.4087 2.00000
32 -20.3986 2.00000
33 -20.3491 2.00000
34 -20.3442 2.00000
35 -20.3033 2.00000
36 -20.2532 2.00000
37 -20.2165 2.00000
38 -20.1638 2.00000
39 -20.1491 2.00000
40 -20.1423 2.00000
41 -20.0993 2.00000
42 -20.0831 2.00000
43 -20.0340 2.00000
44 -20.0030 2.00000
45 -19.9587 2.00000
46 -19.9322 2.00000
47 -19.9236 2.00000
48 -19.9102 2.00000
49 -19.8903 2.00000
50 -19.8754 2.00000
51 -19.8637 2.00000
52 -19.8330 2.00000
53 -19.8163 2.00000
54 -19.8059 2.00000
55 -19.7985 2.00000
56 -19.7785 2.00000
57 -19.7720 2.00000
58 -19.7496 2.00000
59 -19.7258 2.00000
60 -19.7097 2.00000
61 -19.6981 2.00000
62 -19.6891 2.00000
63 -19.6724 2.00000
64 -19.6667 2.00000
65 -19.6518 2.00000
66 -19.5995 2.00000
67 -19.5692 2.00000
68 -19.5146 2.00000
69 -19.1315 2.00000
70 -17.2724 2.00000
71 -11.6839 2.00000
72 -11.2756 2.00000
73 -11.1611 2.00000
74 -10.9331 2.00000
75 -10.9148 2.00000
76 -10.8745 2.00000
77 -10.8324 2.00000
78 -10.7754 2.00000
79 -10.7628 2.00000
80 -10.6302 2.00000
81 -10.4640 2.00000
82 -10.0395 2.00000
83 -10.0202 2.00000
84 -9.9897 2.00000
85 -9.9453 2.00000
86 -9.9062 2.00000
87 -9.9031 2.00000
88 -9.8382 2.00000
89 -9.7808 2.00000
90 -9.6583 2.00000
91 -9.6338 2.00000
92 -9.4363 2.00000
93 -9.0805 2.00000
94 -9.0139 2.00000
95 -8.9576 2.00000
96 -8.8897 2.00000
97 -8.8544 2.00000
98 -8.7971 2.00000
99 -8.7654 2.00000
100 -8.7163 2.00000
101 -8.6717 2.00000
102 -8.6015 2.00000
103 -8.5243 2.00000
104 -8.4690 2.00000
105 -8.3933 2.00000
106 -8.2890 2.00000
107 -8.2223 2.00000
108 -8.1457 2.00000
109 -8.1152 2.00000
110 -8.1086 2.00000
111 -8.0617 2.00000
112 -8.0536 2.00000
113 -8.0150 2.00000
114 -7.9770 2.00000
115 -7.9557 2.00000
116 -7.9323 2.00000
117 -7.9118 2.00000
118 -7.9034 2.00000
119 -7.8783 2.00000
120 -7.8562 2.00000
121 -7.8285 2.00000
122 -7.7877 2.00000
123 -7.7543 2.00000
124 -7.7299 2.00000
125 -7.6976 2.00000
126 -7.6696 2.00000
127 -7.6466 2.00000
128 -7.5787 2.00000
129 -7.5732 2.00000
130 -7.5394 2.00000
131 -7.4870 2.00000
132 -7.4668 2.00000
133 -7.4310 2.00000
134 -7.3896 2.00000
135 -7.3410 2.00000
136 -7.2809 2.00000
137 -7.2001 2.00000
138 -7.1116 2.00000
139 -7.0114 2.00000
140 -6.8987 2.00000
141 -6.8609 2.00000
142 -6.5817 2.00000
143 -6.2104 2.00000
144 -5.9406 2.00000
145 -5.8092 2.00000
146 -5.7703 2.00000
147 -5.7225 2.00000
148 -5.6893 2.00000
149 -5.6739 2.00000
150 -5.6307 2.00000
151 -5.5793 2.00000
152 -5.5681 2.00000
153 -5.5277 2.00000
154 -5.4773 2.00000
155 -5.4419 2.00000
156 -5.4230 2.00000
157 -5.4205 2.00000
158 -5.4167 2.00000
159 -5.3923 2.00000
160 -5.3537 2.00000
161 -5.3422 2.00000
162 -5.3045 2.00000
163 -5.2987 2.00000
164 -5.2634 2.00000
165 -5.2313 2.00000
166 -5.2085 2.00000
167 -5.1704 2.00000
168 -5.0874 2.00000
169 -5.0629 2.00000
170 -5.0566 2.00000
171 -5.0237 2.00000
172 -5.0048 2.00000
173 -4.9886 2.00000
174 -4.9585 2.00000
175 -4.9397 2.00000
176 -4.9235 2.00000
177 -4.8830 2.00000
178 -4.8556 2.00000
179 -4.8357 2.00000
180 -4.8168 2.00000
181 -4.7988 2.00000
182 -4.7741 2.00000
183 -4.7632 2.00000
184 -4.7294 2.00000
185 -4.7092 2.00000
186 -4.6798 2.00000
187 -4.6739 2.00000
188 -4.6639 2.00000
189 -4.6210 2.00000
190 -4.6063 2.00000
191 -4.5776 2.00000
192 -4.5699 2.00000
193 -4.5418 2.00000
194 -4.5309 2.00000
195 -4.5069 2.00000
196 -4.4953 2.00000
197 -4.4344 2.00000
198 -4.4068 2.00000
199 -4.3973 2.00000
200 -4.3685 2.00000
201 -4.3449 2.00000
202 -4.3386 2.00000
203 -4.2968 2.00000
204 -4.2776 2.00000
205 -4.2645 2.00000
206 -4.2492 2.00000
207 -4.2177 2.00000
208 -4.1993 2.00000
209 -4.1788 2.00000
210 -4.1662 2.00000
211 -4.1339 2.00000
212 -4.1056 2.00000
213 -4.0876 2.00000
214 -4.0058 2.00000
215 -3.9971 2.00000
216 -3.9755 2.00000
217 -3.9503 2.00000
218 -3.9140 2.00000
219 -3.8999 2.00000
220 -3.8871 2.00000
221 -3.8770 2.00000
222 -3.8603 2.00000
223 -3.8115 2.00000
224 -3.7822 2.00000
225 -3.7664 2.00000
226 -3.7570 2.00000
227 -3.7334 2.00000
228 -3.7234 2.00000
229 -3.7037 2.00000
230 -3.6843 2.00000
231 -3.6789 2.00000
232 -3.6550 2.00000
233 -3.6203 2.00000
234 -3.6054 2.00000
235 -3.5752 2.00000
236 -3.5391 2.00000
237 -3.5286 2.00000
238 -3.5035 2.00000
239 -3.4897 2.00000
240 -3.4856 2.00000
241 -3.4615 2.00000
242 -3.4101 2.00000
243 -3.3860 2.00000
244 -3.3530 2.00000
245 -3.3338 2.00000
246 -3.3228 2.00000
247 -3.3109 2.00000
248 -3.2918 2.00000
249 -3.2457 2.00000
250 -3.2347 2.00000
251 -3.2128 2.00000
252 -3.1993 2.00000
253 -3.1800 2.00000
254 -3.1414 2.00000
255 -3.1287 2.00000
256 -3.0979 2.00000
257 -3.0871 2.00000
258 -3.0732 2.00000
259 -3.0518 2.00000
260 -3.0452 2.00000
261 -3.0185 2.00000
262 -3.0037 2.00000
263 -2.9695 2.00000
264 -2.9625 2.00000
265 -2.8972 2.00000
266 -2.8777 2.00000
267 -2.8442 2.00000
268 -2.8269 2.00000
269 -2.8013 2.00000
270 -2.7546 2.00000
271 -2.7073 2.00000
272 -2.6660 2.00000
273 -2.6363 2.00000
274 -2.6123 2.00000
275 -2.5807 2.00000
276 -2.5155 2.00000
277 -2.4432 2.00000
278 -2.4401 2.00000
279 -1.1516 2.00620
280 -0.8644 1.99413
281 2.3068 -0.00000
282 3.0377 -0.00000
283 3.1316 -0.00000
284 3.3694 -0.00000
285 3.7337 -0.00000
286 4.3726 -0.00000
287 4.4230 -0.00000
288 4.4514 -0.00000
289 4.5155 -0.00000
290 4.6045 -0.00000
291 4.7699 0.00000
292 4.8083 0.00000
293 4.9570 0.00000
294 5.1429 0.00000
295 5.2089 0.00000
296 5.2392 0.00000
297 5.3145 0.00000
298 5.3395 0.00000
299 5.4003 0.00000
300 5.4339 0.00000
301 5.4720 0.00000
302 5.5401 0.00000
303 5.7104 0.00000
304 5.7282 0.00000
305 5.7875 0.00000
306 5.8466 0.00000
307 5.9239 0.00000
308 5.9392 0.00000
309 5.9771 0.00000
310 6.0614 0.00000
311 6.1787 0.00000
312 6.2130 0.00000
313 6.2444 0.00000
314 6.2559 0.00000
315 6.2821 0.00000
316 6.3068 0.00000
317 6.3335 0.00000
318 6.3669 0.00000
319 6.3986 0.00000
320 6.4188 0.00000
321 6.5065 0.00000
322 6.5195 0.00000
323 6.5446 0.00000
324 6.5821 0.00000
325 6.6178 0.00000
326 6.6437 0.00000
327 6.6756 0.00000
328 6.6870 0.00000
329 6.7506 0.00000
330 6.7923 0.00000
331 6.8112 0.00000
332 6.8183 0.00000
333 6.8667 0.00000
334 6.8892 0.00000
335 6.8975 0.00000
336 6.9041 0.00000
337 6.9447 0.00000
338 6.9612 0.00000
339 7.0257 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.3796 2.00000
2 -21.8916 2.00000
3 -21.7659 2.00000
4 -21.6687 2.00000
5 -21.6434 2.00000
6 -21.5552 2.00000
7 -21.5422 2.00000
8 -21.4634 2.00000
9 -21.3986 2.00000
10 -21.3462 2.00000
11 -21.3133 2.00000
12 -21.3023 2.00000
13 -21.2822 2.00000
14 -21.2730 2.00000
15 -21.2288 2.00000
16 -21.2103 2.00000
17 -21.1726 2.00000
18 -21.0181 2.00000
19 -20.9144 2.00000
20 -20.8680 2.00000
21 -20.8398 2.00000
22 -20.8120 2.00000
23 -20.7974 2.00000
24 -20.6974 2.00000
25 -20.6522 2.00000
26 -20.6325 2.00000
27 -20.6042 2.00000
28 -20.5764 2.00000
29 -20.5346 2.00000
30 -20.4510 2.00000
31 -20.4379 2.00000
32 -20.3785 2.00000
33 -20.3165 2.00000
34 -20.2847 2.00000
35 -20.2671 2.00000
36 -20.2507 2.00000
37 -20.2169 2.00000
38 -20.2128 2.00000
39 -20.1716 2.00000
40 -20.1213 2.00000
41 -20.0742 2.00000
42 -20.0371 2.00000
43 -20.0096 2.00000
44 -19.9815 2.00000
45 -19.9707 2.00000
46 -19.9480 2.00000
47 -19.9470 2.00000
48 -19.9107 2.00000
49 -19.9021 2.00000
50 -19.8875 2.00000
51 -19.8639 2.00000
52 -19.8535 2.00000
53 -19.8272 2.00000
54 -19.8079 2.00000
55 -19.7947 2.00000
56 -19.7730 2.00000
57 -19.7717 2.00000
58 -19.7603 2.00000
59 -19.7467 2.00000
60 -19.7347 2.00000
61 -19.7215 2.00000
62 -19.6970 2.00000
63 -19.6860 2.00000
64 -19.6665 2.00000
65 -19.6518 2.00000
66 -19.5901 2.00000
67 -19.5677 2.00000
68 -19.5161 2.00000
69 -19.1358 2.00000
70 -17.2724 2.00000
71 -11.4725 2.00000
72 -11.3437 2.00000
73 -11.2069 2.00000
74 -11.0669 2.00000
75 -10.9487 2.00000
76 -10.8596 2.00000
77 -10.6739 2.00000
78 -10.6155 2.00000
79 -10.5913 2.00000
80 -10.5280 2.00000
81 -10.5053 2.00000
82 -10.4534 2.00000
83 -10.4360 2.00000
84 -10.3205 2.00000
85 -10.0060 2.00000
86 -9.9105 2.00000
87 -9.8525 2.00000
88 -9.6937 2.00000
89 -9.5206 2.00000
90 -9.2510 2.00000
91 -9.2370 2.00000
92 -9.2048 2.00000
93 -9.1890 2.00000
94 -9.1476 2.00000
95 -9.0883 2.00000
96 -9.0842 2.00000
97 -9.0363 2.00000
98 -8.8921 2.00000
99 -8.7870 2.00000
100 -8.7512 2.00000
101 -8.6804 2.00000
102 -8.6035 2.00000
103 -8.5101 2.00000
104 -8.4333 2.00000
105 -8.4073 2.00000
106 -8.3288 2.00000
107 -8.2110 2.00000
108 -8.1773 2.00000
109 -8.1018 2.00000
110 -8.0539 2.00000
111 -8.0492 2.00000
112 -8.0420 2.00000
113 -8.0179 2.00000
114 -7.9654 2.00000
115 -7.9280 2.00000
116 -7.9160 2.00000
117 -7.9010 2.00000
118 -7.8782 2.00000
119 -7.8743 2.00000
120 -7.8397 2.00000
121 -7.8014 2.00000
122 -7.7414 2.00000
123 -7.7342 2.00000
124 -7.7237 2.00000
125 -7.6913 2.00000
126 -7.6694 2.00000
127 -7.6605 2.00000
128 -7.6345 2.00000
129 -7.5769 2.00000
130 -7.5455 2.00000
131 -7.4992 2.00000
132 -7.4625 2.00000
133 -7.4436 2.00000
134 -7.4146 2.00000
135 -7.4036 2.00000
136 -7.3374 2.00000
137 -7.1684 2.00000
138 -7.0983 2.00000
139 -7.0127 2.00000
140 -6.9016 2.00000
141 -6.8399 2.00000
142 -6.6251 2.00000
143 -6.1296 2.00000
144 -5.9670 2.00000
145 -5.8044 2.00000
146 -5.7575 2.00000
147 -5.7443 2.00000
148 -5.7206 2.00000
149 -5.6938 2.00000
150 -5.6212 2.00000
151 -5.5935 2.00000
152 -5.5664 2.00000
153 -5.5248 2.00000
154 -5.4914 2.00000
155 -5.4759 2.00000
156 -5.3988 2.00000
157 -5.3629 2.00000
158 -5.3406 2.00000
159 -5.3307 2.00000
160 -5.3157 2.00000
161 -5.3080 2.00000
162 -5.2714 2.00000
163 -5.2374 2.00000
164 -5.2140 2.00000
165 -5.2039 2.00000
166 -5.1933 2.00000
167 -5.1559 2.00000
168 -5.1448 2.00000
169 -5.1039 2.00000
170 -5.0975 2.00000
171 -5.0608 2.00000
172 -5.0496 2.00000
173 -5.0291 2.00000
174 -4.9914 2.00000
175 -4.9786 2.00000
176 -4.9648 2.00000
177 -4.9540 2.00000
178 -4.9024 2.00000
179 -4.8819 2.00000
180 -4.8225 2.00000
181 -4.8075 2.00000
182 -4.7957 2.00000
183 -4.7424 2.00000
184 -4.7266 2.00000
185 -4.7113 2.00000
186 -4.6711 2.00000
187 -4.6622 2.00000
188 -4.6213 2.00000
189 -4.6127 2.00000
190 -4.5911 2.00000
191 -4.5677 2.00000
192 -4.5491 2.00000
193 -4.5223 2.00000
194 -4.4927 2.00000
195 -4.4717 2.00000
196 -4.4463 2.00000
197 -4.4319 2.00000
198 -4.4146 2.00000
199 -4.3858 2.00000
200 -4.3512 2.00000
201 -4.3281 2.00000
202 -4.3240 2.00000
203 -4.2926 2.00000
204 -4.2467 2.00000
205 -4.2409 2.00000
206 -4.2118 2.00000
207 -4.2106 2.00000
208 -4.1837 2.00000
209 -4.1621 2.00000
210 -4.1377 2.00000
211 -4.1039 2.00000
212 -4.0935 2.00000
213 -4.0676 2.00000
214 -4.0609 2.00000
215 -4.0234 2.00000
216 -3.9983 2.00000
217 -3.9625 2.00000
218 -3.9285 2.00000
219 -3.9095 2.00000
220 -3.8826 2.00000
221 -3.8627 2.00000
222 -3.8517 2.00000
223 -3.8405 2.00000
224 -3.8300 2.00000
225 -3.8127 2.00000
226 -3.7916 2.00000
227 -3.7675 2.00000
228 -3.7320 2.00000
229 -3.7218 2.00000
230 -3.7202 2.00000
231 -3.6899 2.00000
232 -3.6580 2.00000
233 -3.6418 2.00000
234 -3.6269 2.00000
235 -3.6040 2.00000
236 -3.5741 2.00000
237 -3.5527 2.00000
238 -3.5327 2.00000
239 -3.5227 2.00000
240 -3.4793 2.00000
241 -3.4242 2.00000
242 -3.3712 2.00000
243 -3.3589 2.00000
244 -3.3295 2.00000
245 -3.3072 2.00000
246 -3.3045 2.00000
247 -3.3016 2.00000
248 -3.2877 2.00000
249 -3.2688 2.00000
250 -3.2503 2.00000
251 -3.1902 2.00000
252 -3.1502 2.00000
253 -3.1405 2.00000
254 -3.1274 2.00000
255 -3.1212 2.00000
256 -3.1123 2.00000
257 -3.0767 2.00000
258 -3.0638 2.00000
259 -3.0540 2.00000
260 -3.0432 2.00000
261 -3.0044 2.00000
262 -2.9830 2.00000
263 -2.9686 2.00000
264 -2.9486 2.00000
265 -2.9245 2.00000
266 -2.8726 2.00000
267 -2.8705 2.00000
268 -2.8601 2.00000
269 -2.7909 2.00000
270 -2.7459 2.00000
271 -2.7027 2.00000
272 -2.6503 2.00000
273 -2.6439 2.00000
274 -2.6187 2.00000
275 -2.5971 2.00000
276 -2.5341 2.00000
277 -2.4832 2.00000
278 -2.4460 2.00000
279 -1.1514 2.00622
280 -0.8637 1.99257
281 2.5344 -0.00000
282 3.0271 -0.00000
283 3.3558 -0.00000
284 3.6004 -0.00000
285 3.6405 -0.00000
286 3.8917 -0.00000
287 4.1225 -0.00000
288 4.2848 -0.00000
289 4.6154 -0.00000
290 4.7071 0.00000
291 4.7539 0.00000
292 4.7848 0.00000
293 4.8091 0.00000
294 4.9615 0.00000
295 5.0367 0.00000
296 5.1746 0.00000
297 5.3666 0.00000
298 5.4577 0.00000
299 5.5129 0.00000
300 5.5628 0.00000
301 5.6428 0.00000
302 5.6606 0.00000
303 5.7096 0.00000
304 5.7353 0.00000
305 5.7680 0.00000
306 5.8632 0.00000
307 5.9236 0.00000
308 5.9738 0.00000
309 6.0213 0.00000
310 6.0821 0.00000
311 6.1357 0.00000
312 6.1372 0.00000
313 6.2008 0.00000
314 6.2504 0.00000
315 6.2954 0.00000
316 6.3348 0.00000
317 6.3892 0.00000
318 6.3975 0.00000
319 6.4433 0.00000
320 6.4630 0.00000
321 6.5329 0.00000
322 6.5540 0.00000
323 6.5617 0.00000
324 6.6063 0.00000
325 6.6637 0.00000
326 6.6945 0.00000
327 6.7147 0.00000
328 6.7448 0.00000
329 6.7559 0.00000
330 6.7746 0.00000
331 6.8040 0.00000
332 6.8497 0.00000
333 6.8562 0.00000
334 6.8871 0.00000
335 6.9159 0.00000
336 6.9463 0.00000
337 6.9557 0.00000
338 6.9799 0.00000
339 7.0206 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.3835 2.00000
2 -21.8474 2.00000
3 -21.7730 2.00000
4 -21.7006 2.00000
5 -21.6800 2.00000
6 -21.5538 2.00000
7 -21.5301 2.00000
8 -21.4405 2.00000
9 -21.3692 2.00000
10 -21.3474 2.00000
11 -21.3283 2.00000
12 -21.2773 2.00000
13 -21.2583 2.00000
14 -21.2540 2.00000
15 -21.2462 2.00000
16 -21.2279 2.00000
17 -21.2081 2.00000
18 -21.0171 2.00000
19 -20.9670 2.00000
20 -20.9256 2.00000
21 -20.8556 2.00000
22 -20.7658 2.00000
23 -20.7384 2.00000
24 -20.6857 2.00000
25 -20.6504 2.00000
26 -20.6421 2.00000
27 -20.5790 2.00000
28 -20.5605 2.00000
29 -20.5303 2.00000
30 -20.5040 2.00000
31 -20.4416 2.00000
32 -20.3920 2.00000
33 -20.3391 2.00000
34 -20.2925 2.00000
35 -20.2502 2.00000
36 -20.2324 2.00000
37 -20.2264 2.00000
38 -20.1971 2.00000
39 -20.1695 2.00000
40 -20.1113 2.00000
41 -20.0765 2.00000
42 -20.0447 2.00000
43 -20.0162 2.00000
44 -19.9929 2.00000
45 -19.9602 2.00000
46 -19.9305 2.00000
47 -19.9132 2.00000
48 -19.9019 2.00000
49 -19.8772 2.00000
50 -19.8715 2.00000
51 -19.8554 2.00000
52 -19.8474 2.00000
53 -19.8301 2.00000
54 -19.8144 2.00000
55 -19.7985 2.00000
56 -19.7838 2.00000
57 -19.7775 2.00000
58 -19.7692 2.00000
59 -19.7456 2.00000
60 -19.7355 2.00000
61 -19.7224 2.00000
62 -19.6942 2.00000
63 -19.6756 2.00000
64 -19.6668 2.00000
65 -19.6462 2.00000
66 -19.6404 2.00000
67 -19.6113 2.00000
68 -19.4994 2.00000
69 -19.1312 2.00000
70 -17.2724 2.00000
71 -11.5073 2.00000
72 -11.4037 2.00000
73 -11.2118 2.00000
74 -11.0227 2.00000
75 -10.8698 2.00000
76 -10.8393 2.00000
77 -10.6854 2.00000
78 -10.6184 2.00000
79 -10.5656 2.00000
80 -10.5077 2.00000
81 -10.4925 2.00000
82 -10.4802 2.00000
83 -10.4381 2.00000
84 -10.3391 2.00000
85 -9.9625 2.00000
86 -9.9346 2.00000
87 -9.8507 2.00000
88 -9.8158 2.00000
89 -9.3585 2.00000
90 -9.2893 2.00000
91 -9.2807 2.00000
92 -9.2212 2.00000
93 -9.1842 2.00000
94 -9.1221 2.00000
95 -9.1120 2.00000
96 -9.0969 2.00000
97 -9.0502 2.00000
98 -8.8578 2.00000
99 -8.7530 2.00000
100 -8.6339 2.00000
101 -8.5452 2.00000
102 -8.5225 2.00000
103 -8.4512 2.00000
104 -8.4312 2.00000
105 -8.4160 2.00000
106 -8.3820 2.00000
107 -8.3547 2.00000
108 -8.3125 2.00000
109 -8.2265 2.00000
110 -8.1299 2.00000
111 -8.1114 2.00000
112 -8.0797 2.00000
113 -8.0288 2.00000
114 -7.9991 2.00000
115 -7.9380 2.00000
116 -7.9129 2.00000
117 -7.9009 2.00000
118 -7.8416 2.00000
119 -7.8380 2.00000
120 -7.8028 2.00000
121 -7.7958 2.00000
122 -7.7508 2.00000
123 -7.7198 2.00000
124 -7.7057 2.00000
125 -7.6913 2.00000
126 -7.6708 2.00000
127 -7.6531 2.00000
128 -7.6057 2.00000
129 -7.5769 2.00000
130 -7.5720 2.00000
131 -7.5187 2.00000
132 -7.4984 2.00000
133 -7.4534 2.00000
134 -7.3877 2.00000
135 -7.3593 2.00000
136 -7.3517 2.00000
137 -7.1610 2.00000
138 -7.0924 2.00000
139 -7.0220 2.00000
140 -6.9029 2.00000
141 -6.8932 2.00000
142 -6.5738 2.00000
143 -6.1577 2.00000
144 -5.9679 2.00000
145 -5.8664 2.00000
146 -5.7206 2.00000
147 -5.6851 2.00000
148 -5.6164 2.00000
149 -5.6101 2.00000
150 -5.5692 2.00000
151 -5.5610 2.00000
152 -5.5486 2.00000
153 -5.5191 2.00000
154 -5.5058 2.00000
155 -5.4755 2.00000
156 -5.4411 2.00000
157 -5.4303 2.00000
158 -5.3991 2.00000
159 -5.3677 2.00000
160 -5.3510 2.00000
161 -5.3158 2.00000
162 -5.2805 2.00000
163 -5.2669 2.00000
164 -5.2045 2.00000
165 -5.1660 2.00000
166 -5.1472 2.00000
167 -5.1398 2.00000
168 -5.1178 2.00000
169 -5.0886 2.00000
170 -5.0793 2.00000
171 -5.0557 2.00000
172 -5.0389 2.00000
173 -5.0059 2.00000
174 -4.9775 2.00000
175 -4.9508 2.00000
176 -4.9306 2.00000
177 -4.8962 2.00000
178 -4.8791 2.00000
179 -4.8665 2.00000
180 -4.8162 2.00000
181 -4.7925 2.00000
182 -4.7820 2.00000
183 -4.7715 2.00000
184 -4.7539 2.00000
185 -4.7302 2.00000
186 -4.7085 2.00000
187 -4.6779 2.00000
188 -4.6704 2.00000
189 -4.6406 2.00000
190 -4.6220 2.00000
191 -4.5830 2.00000
192 -4.5493 2.00000
193 -4.5437 2.00000
194 -4.5274 2.00000
195 -4.4837 2.00000
196 -4.4595 2.00000
197 -4.4463 2.00000
198 -4.4207 2.00000
199 -4.3942 2.00000
200 -4.3401 2.00000
201 -4.3289 2.00000
202 -4.3043 2.00000
203 -4.2671 2.00000
204 -4.2434 2.00000
205 -4.2215 2.00000
206 -4.2113 2.00000
207 -4.1888 2.00000
208 -4.1680 2.00000
209 -4.1511 2.00000
210 -4.1167 2.00000
211 -4.1020 2.00000
212 -4.0991 2.00000
213 -4.0624 2.00000
214 -4.0444 2.00000
215 -4.0207 2.00000
216 -4.0101 2.00000
217 -3.9864 2.00000
218 -3.9686 2.00000
219 -3.9545 2.00000
220 -3.9164 2.00000
221 -3.9080 2.00000
222 -3.8912 2.00000
223 -3.8695 2.00000
224 -3.8407 2.00000
225 -3.7974 2.00000
226 -3.7749 2.00000
227 -3.7446 2.00000
228 -3.7239 2.00000
229 -3.6962 2.00000
230 -3.6869 2.00000
231 -3.6676 2.00000
232 -3.6569 2.00000
233 -3.6290 2.00000
234 -3.6109 2.00000
235 -3.5731 2.00000
236 -3.5666 2.00000
237 -3.5157 2.00000
238 -3.4749 2.00000
239 -3.4560 2.00000
240 -3.4322 2.00000
241 -3.4132 2.00000
242 -3.3930 2.00000
243 -3.3832 2.00000
244 -3.3571 2.00000
245 -3.3415 2.00000
246 -3.2911 2.00000
247 -3.2790 2.00000
248 -3.2723 2.00000
249 -3.2572 2.00000
250 -3.2435 2.00000
251 -3.2286 2.00000
252 -3.2103 2.00000
253 -3.1753 2.00000
254 -3.1519 2.00000
255 -3.1378 2.00000
256 -3.1295 2.00000
257 -3.0964 2.00000
258 -3.0850 2.00000
259 -3.0744 2.00000
260 -3.0486 2.00000
261 -3.0203 2.00000
262 -2.9813 2.00000
263 -2.9570 2.00000
264 -2.9249 2.00000
265 -2.9213 2.00000
266 -2.8737 2.00000
267 -2.8654 2.00000
268 -2.8496 2.00000
269 -2.8150 2.00000
270 -2.7342 2.00000
271 -2.6931 2.00000
272 -2.6693 2.00000
273 -2.6361 2.00000
274 -2.6310 2.00000
275 -2.6165 2.00000
276 -2.4954 2.00000
277 -2.4795 2.00000
278 -2.4603 2.00000
279 -1.1515 2.00621
280 -0.8648 1.99497
281 2.5192 -0.00000
282 3.1045 -0.00000
283 3.3590 -0.00000
284 3.5988 -0.00000
285 3.6297 -0.00000
286 3.7636 -0.00000
287 4.1129 -0.00000
288 4.2126 -0.00000
289 4.5982 -0.00000
290 4.7168 0.00000
291 4.7606 0.00000
292 4.7735 0.00000
293 4.8204 0.00000
294 5.0695 0.00000
295 5.1476 0.00000
296 5.2905 0.00000
297 5.3148 0.00000
298 5.4403 0.00000
299 5.4846 0.00000
300 5.5503 0.00000
301 5.5867 0.00000
302 5.6628 0.00000
303 5.6743 0.00000
304 5.6994 0.00000
305 5.7988 0.00000
306 5.8682 0.00000
307 5.9014 0.00000
308 5.9567 0.00000
309 5.9720 0.00000
310 6.0559 0.00000
311 6.0895 0.00000
312 6.1521 0.00000
313 6.2100 0.00000
314 6.2272 0.00000
315 6.3198 0.00000
316 6.3687 0.00000
317 6.4121 0.00000
318 6.4462 0.00000
319 6.4513 0.00000
320 6.4776 0.00000
321 6.5051 0.00000
322 6.5293 0.00000
323 6.5522 0.00000
324 6.6096 0.00000
325 6.6254 0.00000
326 6.6463 0.00000
327 6.6709 0.00000
328 6.7422 0.00000
329 6.7500 0.00000
330 6.7887 0.00000
331 6.7972 0.00000
332 6.8368 0.00000
333 6.8630 0.00000
334 6.8798 0.00000
335 6.9525 0.00000
336 6.9633 0.00000
337 7.0169 0.00000
338 7.0338 0.00000
339 7.0764 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.3681 2.00000
2 -21.8710 2.00000
3 -21.7555 2.00000
4 -21.6829 2.00000
5 -21.6179 2.00000
6 -21.5754 2.00000
7 -21.5342 2.00000
8 -21.4700 2.00000
9 -21.4629 2.00000
10 -21.4236 2.00000
11 -21.3706 2.00000
12 -21.3152 2.00000
13 -21.2875 2.00000
14 -21.2223 2.00000
15 -21.1904 2.00000
16 -21.1609 2.00000
17 -21.0667 2.00000
18 -21.0468 2.00000
19 -21.0003 2.00000
20 -20.9231 2.00000
21 -20.8914 2.00000
22 -20.8276 2.00000
23 -20.7745 2.00000
24 -20.6980 2.00000
25 -20.6755 2.00000
26 -20.6122 2.00000
27 -20.5762 2.00000
28 -20.5106 2.00000
29 -20.4548 2.00000
30 -20.4413 2.00000
31 -20.4087 2.00000
32 -20.3805 2.00000
33 -20.3409 2.00000
34 -20.3352 2.00000
35 -20.2510 2.00000
36 -20.2038 2.00000
37 -20.1761 2.00000
38 -20.1464 2.00000
39 -20.1069 2.00000
40 -20.0985 2.00000
41 -20.0870 2.00000
42 -20.0704 2.00000
43 -20.0367 2.00000
44 -20.0091 2.00000
45 -19.9869 2.00000
46 -19.9492 2.00000
47 -19.9419 2.00000
48 -19.9069 2.00000
49 -19.9003 2.00000
50 -19.8670 2.00000
51 -19.8632 2.00000
52 -19.8521 2.00000
53 -19.8321 2.00000
54 -19.8228 2.00000
55 -19.7950 2.00000
56 -19.7831 2.00000
57 -19.7769 2.00000
58 -19.7635 2.00000
59 -19.7439 2.00000
60 -19.7419 2.00000
61 -19.7380 2.00000
62 -19.7265 2.00000
63 -19.7180 2.00000
64 -19.6581 2.00000
65 -19.6394 2.00000
66 -19.6320 2.00000
67 -19.6086 2.00000
68 -19.4999 2.00000
69 -19.1354 2.00000
70 -17.2725 2.00000
71 -11.3709 2.00000
72 -11.1803 2.00000
73 -11.1155 2.00000
74 -11.0743 2.00000
75 -11.0446 2.00000
76 -10.8641 2.00000
77 -10.8090 2.00000
78 -10.7964 2.00000
79 -10.7065 2.00000
80 -10.6862 2.00000
81 -10.4746 2.00000
82 -10.3576 2.00000
83 -10.2801 2.00000
84 -10.2589 2.00000
85 -9.9684 2.00000
86 -9.9169 2.00000
87 -9.7994 2.00000
88 -9.7117 2.00000
89 -9.4998 2.00000
90 -9.4347 2.00000
91 -9.3473 2.00000
92 -9.2448 2.00000
93 -9.1805 2.00000
94 -9.0758 2.00000
95 -9.0586 2.00000
96 -8.9148 2.00000
97 -8.8575 2.00000
98 -8.7671 2.00000
99 -8.7550 2.00000
100 -8.7054 2.00000
101 -8.6847 2.00000
102 -8.6212 2.00000
103 -8.4773 2.00000
104 -8.4718 2.00000
105 -8.4476 2.00000
106 -8.4247 2.00000
107 -8.3707 2.00000
108 -8.3384 2.00000
109 -8.2459 2.00000
110 -8.1610 2.00000
111 -8.0273 2.00000
112 -7.9828 2.00000
113 -7.9773 2.00000
114 -7.9699 2.00000
115 -7.9181 2.00000
116 -7.8863 2.00000
117 -7.8815 2.00000
118 -7.8432 2.00000
119 -7.8390 2.00000
120 -7.8047 2.00000
121 -7.7809 2.00000
122 -7.7650 2.00000
123 -7.7598 2.00000
124 -7.7377 2.00000
125 -7.6808 2.00000
126 -7.6703 2.00000
127 -7.6354 2.00000
128 -7.6240 2.00000
129 -7.6050 2.00000
130 -7.5795 2.00000
131 -7.5143 2.00000
132 -7.5045 2.00000
133 -7.4570 2.00000
134 -7.4254 2.00000
135 -7.3945 2.00000
136 -7.3808 2.00000
137 -7.1058 2.00000
138 -7.0934 2.00000
139 -7.0192 2.00000
140 -6.9072 2.00000
141 -6.8858 2.00000
142 -6.6236 2.00000
143 -6.0771 2.00000
144 -5.9590 2.00000
145 -5.8245 2.00000
146 -5.7367 2.00000
147 -5.6989 2.00000
148 -5.6650 2.00000
149 -5.6309 2.00000
150 -5.6120 2.00000
151 -5.5758 2.00000
152 -5.5240 2.00000
153 -5.5135 2.00000
154 -5.4711 2.00000
155 -5.4609 2.00000
156 -5.4166 2.00000
157 -5.3777 2.00000
158 -5.3715 2.00000
159 -5.3466 2.00000
160 -5.3153 2.00000
161 -5.3027 2.00000
162 -5.2731 2.00000
163 -5.2438 2.00000
164 -5.2140 2.00000
165 -5.1972 2.00000
166 -5.1833 2.00000
167 -5.1690 2.00000
168 -5.1429 2.00000
169 -5.1062 2.00000
170 -5.1006 2.00000
171 -5.0844 2.00000
172 -5.0429 2.00000
173 -5.0164 2.00000
174 -4.9837 2.00000
175 -4.9406 2.00000
176 -4.9121 2.00000
177 -4.8967 2.00000
178 -4.8750 2.00000
179 -4.8516 2.00000
180 -4.8448 2.00000
181 -4.8064 2.00000
182 -4.7869 2.00000
183 -4.7703 2.00000
184 -4.7543 2.00000
185 -4.7453 2.00000
186 -4.7272 2.00000
187 -4.7044 2.00000
188 -4.6766 2.00000
189 -4.6408 2.00000
190 -4.6163 2.00000
191 -4.5935 2.00000
192 -4.5403 2.00000
193 -4.5245 2.00000
194 -4.4838 2.00000
195 -4.4612 2.00000
196 -4.4496 2.00000
197 -4.4009 2.00000
198 -4.3764 2.00000
199 -4.3524 2.00000
200 -4.3321 2.00000
201 -4.3041 2.00000
202 -4.2763 2.00000
203 -4.2445 2.00000
204 -4.2367 2.00000
205 -4.2213 2.00000
206 -4.1945 2.00000
207 -4.1807 2.00000
208 -4.1761 2.00000
209 -4.1607 2.00000
210 -4.1304 2.00000
211 -4.1213 2.00000
212 -4.0937 2.00000
213 -4.0785 2.00000
214 -4.0698 2.00000
215 -4.0144 2.00000
216 -3.9977 2.00000
217 -3.9779 2.00000
218 -3.9536 2.00000
219 -3.9219 2.00000
220 -3.9077 2.00000
221 -3.8843 2.00000
222 -3.8624 2.00000
223 -3.8581 2.00000
224 -3.8345 2.00000
225 -3.8269 2.00000
226 -3.7977 2.00000
227 -3.7888 2.00000
228 -3.7601 2.00000
229 -3.7529 2.00000
230 -3.7240 2.00000
231 -3.7041 2.00000
232 -3.6880 2.00000
233 -3.6537 2.00000
234 -3.6353 2.00000
235 -3.5921 2.00000
236 -3.5690 2.00000
237 -3.5431 2.00000
238 -3.5183 2.00000
239 -3.4824 2.00000
240 -3.4803 2.00000
241 -3.4268 2.00000
242 -3.4211 2.00000
243 -3.3651 2.00000
244 -3.3599 2.00000
245 -3.3319 2.00000
246 -3.2924 2.00000
247 -3.2821 2.00000
248 -3.2260 2.00000
249 -3.2106 2.00000
250 -3.2020 2.00000
251 -3.1867 2.00000
252 -3.1584 2.00000
253 -3.1527 2.00000
254 -3.1288 2.00000
255 -3.1223 2.00000
256 -3.1069 2.00000
257 -3.0865 2.00000
258 -3.0726 2.00000
259 -3.0647 2.00000
260 -3.0452 2.00000
261 -3.0265 2.00000
262 -2.9810 2.00000
263 -2.9460 2.00000
264 -2.9400 2.00000
265 -2.9021 2.00000
266 -2.8888 2.00000
267 -2.8702 2.00000
268 -2.8582 2.00000
269 -2.8474 2.00000
270 -2.7572 2.00000
271 -2.7148 2.00000
272 -2.6790 2.00000
273 -2.6335 2.00000
274 -2.5930 2.00000
275 -2.5756 2.00000
276 -2.5533 2.00000
277 -2.5175 2.00000
278 -2.4806 2.00000
279 -1.1516 2.00621
280 -0.8641 1.99349
281 2.6352 -0.00000
282 3.2906 -0.00000
283 3.3705 -0.00000
284 3.6605 -0.00000
285 4.0107 -0.00000
286 4.0355 -0.00000
287 4.0544 -0.00000
288 4.0967 -0.00000
289 4.2410 -0.00000
290 4.4584 -0.00000
291 4.4747 -0.00000
292 4.6395 0.00000
293 4.7145 0.00000
294 4.8246 0.00000
295 4.9757 0.00000
296 5.1118 0.00000
297 5.2069 0.00000
298 5.2784 0.00000
299 5.4024 0.00000
300 5.5355 0.00000
301 5.6046 0.00000
302 5.6362 0.00000
303 5.6766 0.00000
304 5.7923 0.00000
305 5.9128 0.00000
306 5.9750 0.00000
307 6.0153 0.00000
308 6.0627 0.00000
309 6.1057 0.00000
310 6.2150 0.00000
311 6.2503 0.00000
312 6.3040 0.00000
313 6.3262 0.00000
314 6.3528 0.00000
315 6.3793 0.00000
316 6.3989 0.00000
317 6.4257 0.00000
318 6.4697 0.00000
319 6.5085 0.00000
320 6.5265 0.00000
321 6.5731 0.00000
322 6.5850 0.00000
323 6.6108 0.00000
324 6.6409 0.00000
325 6.6924 0.00000
326 6.7133 0.00000
327 6.7370 0.00000
328 6.7924 0.00000
329 6.7988 0.00000
330 6.8234 0.00000
331 6.8630 0.00000
332 6.8859 0.00000
333 6.8950 0.00000
334 6.9253 0.00000
335 6.9433 0.00000
336 6.9717 0.00000
337 6.9879 0.00000
338 7.0078 0.00000
339 7.0363 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
19.205 26.800 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.800 37.403 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.987 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.987
-0.003 -0.005 7.987 -0.000 0.000 14.905 -0.001 0.000
-0.001 -0.002 -0.000 7.987 -0.000 -0.001 14.905 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.905
total augmentation occupancy for first ion, spin component: 1
13.358 -7.079 0.199 0.012 0.077 -0.081 -0.006 -0.034
-7.079 3.882 -0.118 -0.007 -0.043 0.047 0.004 0.020
0.199 -0.118 5.980 0.060 -0.120 -1.969 -0.016 0.046
0.012 -0.007 0.060 6.441 0.021 -0.016 -2.148 -0.009
0.077 -0.043 -0.120 0.021 5.978 0.046 -0.009 -1.966
-0.081 0.047 -1.969 -0.016 0.046 0.668 0.005 -0.018
-0.006 0.004 -0.016 -2.148 -0.009 0.005 0.736 0.003
-0.034 0.020 0.046 -0.009 -1.966 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57533.65787 57592.30303-69190.41012 -23.49637 338.08869 -126.97473
Hartree 67535.61757 67285.11944-56929.35727 19.71440 397.87169 -86.10997
E(xc) -2608.58097 -2607.11318 -2608.48177 0.58122 -0.22130 -0.14799
Local ************************118214.83197 17.77475 -758.89134 183.76269
n-local -797.41912 -791.07876 -778.73473 -10.46714 -5.77366 0.50474
augment 335.17751 331.19814 329.65950 0.73454 2.13632 1.53900
Kinetic 10522.42183 10462.33545 10432.79314 10.24965 33.45466 17.70047
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -30.4844344 -27.5830045 -46.1020833 15.0910507 6.6650534 -9.7257994
in kB -21.9561589 -19.8664283 -33.2046399 10.8692030 4.8004490 -7.0049256
external PRESSURE = -25.0090757 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
-----------------------------------------------------------------------------------------------
0.461E+01 0.108E+02 0.738E+02 -.417E+01 -.100E+02 -.736E+02 -.443E+00 -.726E+00 -.646E-01 -.511E-04 -.905E-04 -.135E-03
0.226E+01 0.774E+01 0.231E+03 -.242E+01 -.753E+01 -.231E+03 0.851E-01 -.258E+00 -.333E+00 -.848E-05 -.422E-04 0.111E-03
0.421E+02 0.550E+02 -.458E+03 -.422E+02 -.561E+02 0.458E+03 -.747E-01 0.113E+01 0.220E+00 0.353E-04 -.128E-03 0.389E-03
0.234E+01 -.914E+01 0.508E+03 -.267E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.145E+01 -.363E-04 -.324E-04 0.145E-03
0.180E+02 -.247E+00 -.756E+02 -.151E+02 0.145E+01 0.763E+02 -.301E+01 -.734E+00 -.135E+01 -.923E-04 -.516E-04 -.182E-03
0.814E+01 0.280E+00 0.375E+03 -.796E+01 -.103E+00 -.376E+03 -.195E+00 -.159E+00 0.271E+00 -.402E-04 -.689E-04 0.305E-03
-.945E+01 0.614E+01 -.214E+03 0.306E+01 -.324E+01 0.216E+03 0.637E+01 -.306E+01 -.175E+01 -.610E-05 -.781E-04 0.176E-04
-.262E+00 0.849E-01 0.749E+02 0.147E+00 -.279E+00 -.746E+02 0.134E-01 -.206E-01 0.747E-03 -.411E-04 0.781E-04 -.121E-03
-.380E+00 0.567E+01 0.228E+03 0.259E+00 -.532E+01 -.227E+03 0.977E-01 -.352E+00 -.280E+00 -.879E-05 0.307E-04 0.120E-03
0.190E+02 -.634E+02 -.459E+03 -.196E+02 0.623E+02 0.458E+03 0.100E+01 0.117E+01 0.856E+00 -.868E-06 0.163E-03 0.512E-03
0.314E+01 -.145E+02 0.509E+03 -.337E+01 0.171E+02 -.511E+03 0.231E+00 -.262E+01 0.159E+01 -.385E-04 0.195E-03 0.129E-04
0.108E+02 0.344E+01 -.101E+03 -.101E+02 -.374E+01 0.101E+03 -.390E+00 0.179E+00 0.573E+00 -.109E-03 0.624E-04 -.140E-03
0.661E+01 -.218E+01 0.374E+03 -.655E+01 0.217E+01 -.374E+03 -.738E-01 -.225E-01 0.354E+00 -.521E-04 0.685E-04 0.288E-03
0.165E+01 0.164E+02 -.273E+03 -.935E+00 -.162E+02 0.274E+03 -.737E+00 -.159E+00 -.129E+01 0.389E-04 0.907E-04 0.394E-04
-.380E+01 -.178E+01 0.814E+02 0.386E+01 0.132E+01 -.818E+02 -.448E-01 0.419E+00 0.235E+00 0.648E-04 -.109E-03 -.119E-03
-.644E+01 0.632E+01 0.227E+03 0.644E+01 -.603E+01 -.228E+03 0.766E-01 -.315E+00 0.225E+00 -.478E-05 -.188E-04 0.136E-03
-.469E+02 0.866E+02 -.491E+03 0.440E+02 -.829E+02 0.488E+03 0.295E+01 -.365E+01 0.251E+01 -.100E-04 -.102E-03 0.252E-03
-.587E+01 -.435E+01 0.511E+03 0.548E+01 0.714E+01 -.513E+03 0.430E+00 -.281E+01 0.155E+01 -.315E-04 -.491E-04 0.264E-03
0.135E+01 -.167E+02 -.653E+02 -.208E+01 0.179E+02 0.649E+02 0.429E+00 -.337E+00 0.178E+00 0.996E-04 -.158E-04 -.196E-03
-.125E+01 0.700E+00 0.381E+03 0.129E+01 -.679E+00 -.381E+03 -.195E-01 0.330E-01 -.354E+00 0.558E-04 -.869E-04 0.306E-03
-.969E+01 -.228E+02 -.227E+03 0.125E+02 0.226E+02 0.225E+03 -.280E+01 0.199E+00 0.148E+01 0.145E-04 -.418E-04 0.936E-05
-.273E+01 -.837E+01 0.748E+02 0.255E+01 0.738E+01 -.744E+02 0.118E+00 0.910E+00 -.225E+00 0.540E-04 0.925E-04 -.713E-04
0.467E-01 0.455E+01 0.233E+03 0.326E+00 -.432E+01 -.233E+03 -.314E+00 -.197E+00 0.229E+00 -.420E-05 0.379E-04 0.147E-03
-.326E+02 -.742E+02 -.475E+03 0.289E+02 0.759E+02 0.479E+03 0.384E+01 -.180E+01 -.374E+01 0.172E-04 0.175E-03 0.423E-03
-.663E+01 -.677E+01 0.512E+03 0.610E+01 0.957E+01 -.514E+03 0.569E+00 -.279E+01 0.157E+01 -.248E-04 0.206E-03 0.168E-03
-.357E+01 0.381E+01 -.103E+03 0.244E+01 -.531E+01 0.101E+03 0.143E+01 0.837E+00 0.238E+01 0.100E-03 -.243E-06 -.141E-03
-.264E+01 -.643E+01 0.385E+03 0.243E+01 0.607E+01 -.385E+03 0.215E+00 0.366E+00 -.912E-01 0.580E-04 0.865E-04 0.296E-03
-.240E+02 0.167E+02 -.280E+03 0.214E+02 -.172E+02 0.279E+03 0.270E+01 0.508E+00 0.972E+00 -.373E-04 0.498E-04 0.404E-04
-.256E+02 0.242E+02 -.553E+03 0.293E+02 -.237E+02 0.551E+03 -.386E+01 -.456E+00 0.245E+01 -.684E-05 0.468E-05 0.474E-03
-.235E+01 0.672E+02 -.569E+03 -.251E+00 -.658E+02 0.566E+03 0.263E+01 -.172E+01 0.261E+01 -.444E-05 -.158E-03 0.543E-03
0.687E+02 -.439E+02 -.583E+03 -.593E+02 0.414E+02 0.578E+03 -.102E+02 0.308E+01 0.616E+01 -.260E-04 0.307E-04 0.567E-03
0.765E+02 -.483E+02 0.903E+03 -.964E+02 0.413E+02 -.928E+03 0.198E+02 0.691E+01 0.256E+02 0.306E-04 -.109E-03 -.206E-03
0.519E+02 -.257E+02 -.114E+03 -.622E+02 0.378E+02 0.127E+03 0.102E+02 -.121E+02 -.130E+02 -.186E-03 -.156E-03 -.223E-03
0.108E+03 0.535E+01 0.458E+03 -.132E+03 -.707E+01 -.458E+03 0.240E+02 0.173E+01 -.308E+00 -.317E-04 -.889E-04 0.330E-03
0.850E+02 0.969E+02 -.345E+03 -.939E+02 -.107E+03 0.326E+03 0.887E+01 0.101E+02 0.189E+02 -.477E-04 -.345E-03 0.316E-03
-.379E+02 0.794E+02 0.863E+03 0.314E+02 -.108E+03 -.849E+03 0.656E+01 0.291E+02 -.145E+02 -.404E-04 -.253E-03 -.195E-03
-.624E+02 -.287E+02 0.702E+02 0.808E+02 0.383E+02 -.791E+02 -.184E+02 -.975E+01 0.886E+01 -.161E-03 -.154E-03 -.319E-03
-.858E+02 0.655E+01 0.448E+03 0.107E+03 -.912E+01 -.447E+03 -.211E+02 0.249E+01 -.122E+00 -.220E-04 -.858E-04 0.398E-03
0.191E+02 -.298E+02 -.630E+03 -.106E+02 0.176E+02 0.647E+03 -.854E+01 0.124E+02 -.169E+02 -.173E-04 0.608E-04 0.457E-03
0.167E+02 0.975E+02 0.709E+03 -.204E+02 -.120E+03 -.713E+03 0.370E+01 0.230E+02 0.431E+01 -.865E-04 -.738E-04 0.499E-03
0.625E+02 -.789E+01 -.940E+02 -.765E+02 0.487E+01 0.786E+02 0.135E+02 0.233E+01 0.167E+02 0.180E-03 -.801E-04 -.416E-03
0.167E+02 -.936E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.175E+01 -.212E+02 -.448E+01 -.114E-03 -.118E-03 0.415E-03
0.461E+02 -.848E+02 -.325E+03 -.512E+02 0.102E+03 0.342E+03 0.510E+01 -.171E+02 -.163E+02 -.156E-03 -.130E-03 -.198E-03
-.215E+02 0.975E+02 0.160E+03 0.284E+02 -.119E+03 -.151E+03 -.678E+01 0.217E+02 -.905E+01 -.140E-04 -.732E-04 -.101E-03
0.784E+02 0.872E+02 -.864E+03 -.814E+02 -.712E+02 0.895E+03 0.302E+01 -.160E+02 -.310E+02 0.980E-04 -.272E-03 0.553E-03
-.255E+02 -.455E+02 0.303E+03 0.320E+02 0.587E+02 -.314E+03 -.655E+01 -.131E+02 0.106E+02 -.564E-04 -.145E-03 0.362E-04
-.598E+02 0.112E+03 -.945E+03 0.637E+02 -.119E+03 0.967E+03 -.401E+01 0.720E+01 -.224E+02 -.614E-04 -.286E-04 0.468E-03
0.898E+02 -.468E+02 0.892E+03 -.116E+03 0.423E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.166E-03 -.187E-03 0.267E-03
0.730E+02 -.451E+02 -.682E+02 -.884E+02 0.543E+02 0.776E+02 0.151E+02 -.899E+01 -.980E+01 -.125E-03 0.837E-04 -.292E-03
0.103E+03 -.251E+00 0.456E+03 -.127E+03 -.121E+01 -.455E+03 0.241E+02 0.152E+01 -.492E+00 -.280E-04 0.127E-03 0.359E-03
-.699E+02 -.324E+01 -.437E+03 0.865E+02 -.109E+02 0.424E+03 -.166E+02 0.139E+02 0.130E+02 0.272E-04 0.424E-03 0.242E-03
-.459E+02 0.852E+02 0.860E+03 0.401E+02 -.114E+03 -.845E+03 0.583E+01 0.288E+02 -.159E+02 -.454E-05 0.385E-03 -.239E-03
-.516E+02 -.408E+02 0.596E+02 0.661E+02 0.514E+02 -.705E+02 -.146E+02 -.105E+02 0.109E+02 -.144E-03 0.208E-03 -.165E-03
-.893E+02 0.385E+01 0.447E+03 0.111E+03 -.557E+01 -.447E+03 -.219E+02 0.169E+01 -.250E+00 -.315E-04 0.276E-04 0.401E-03
-.682E+02 0.796E+02 -.701E+03 0.885E+02 -.880E+02 0.718E+03 -.203E+02 0.837E+01 -.169E+02 -.421E-04 0.458E-04 0.430E-03
0.994E+01 0.949E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.224E+01 0.232E+02 0.242E+01 -.988E-04 0.251E-03 0.469E-03
0.456E+02 0.293E+02 -.144E+03 -.570E+02 -.334E+02 0.127E+03 0.117E+02 0.420E+01 0.170E+02 0.131E-03 0.124E-03 -.153E-03
0.183E+02 -.985E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.162E+01 -.211E+02 -.382E+01 -.136E-03 0.992E-04 0.302E-03
0.566E+02 0.862E+01 -.404E+03 -.681E+02 -.644E+01 0.421E+03 0.116E+02 -.219E+01 -.171E+02 -.966E-04 0.141E-03 -.933E-04
-.357E+02 0.767E+02 0.131E+03 0.451E+02 -.958E+02 -.118E+03 -.935E+01 0.192E+02 -.133E+02 0.268E-05 0.849E-04 -.146E-03
-.411E+02 -.394E+02 0.345E+03 0.519E+02 0.499E+02 -.361E+03 -.109E+02 -.104E+02 0.158E+02 -.346E-04 0.676E-04 0.115E-03
-.102E+03 -.634E+02 -.942E+03 0.112E+03 0.702E+02 0.966E+03 -.104E+02 -.685E+01 -.235E+02 0.484E-04 0.115E-03 0.881E-03
0.685E+02 -.479E+02 0.909E+03 -.899E+02 0.413E+02 -.934E+03 0.214E+02 0.665E+01 0.248E+02 -.267E-04 -.562E-04 0.439E-04
0.534E+02 -.178E+02 -.118E+03 -.666E+02 0.316E+02 0.132E+03 0.132E+02 -.138E+02 -.144E+02 0.220E-03 -.201E-03 -.301E-03
0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.108E+02 0.121E+02 0.886E-04 -.894E-04 0.455E-03
-.187E+02 0.110E+03 -.347E+03 0.832E+01 -.124E+03 0.328E+03 0.104E+02 0.143E+02 0.187E+02 0.175E-03 -.265E-03 0.170E-03
-.577E+02 0.823E+02 0.856E+03 0.544E+02 -.111E+03 -.840E+03 0.331E+01 0.289E+02 -.167E+02 0.205E-03 -.269E-03 0.188E-04
-.783E+02 -.457E+02 0.117E+03 0.963E+02 0.571E+02 -.130E+03 -.180E+02 -.115E+02 0.135E+02 0.743E-04 -.143E-03 -.278E-03
-.327E+02 0.437E+02 0.345E+03 0.398E+02 -.561E+02 -.329E+03 -.715E+01 0.124E+02 -.157E+02 0.133E-04 -.972E-04 0.273E-03
-.736E+02 -.103E+03 -.494E+03 0.832E+02 0.127E+03 0.488E+03 -.958E+01 -.238E+02 0.579E+01 -.152E-03 -.163E-03 0.393E-03
0.555E-01 0.701E+02 0.696E+03 0.371E+00 -.869E+02 -.700E+03 -.368E+00 0.168E+02 0.361E+01 0.104E-03 -.135E-03 0.394E-03
0.795E+01 0.623E+02 -.127E+03 -.121E+02 -.783E+02 0.113E+03 0.524E+01 0.156E+02 0.123E+02 -.229E-03 -.155E-03 -.304E-04
0.548E+01 -.823E+02 0.643E+03 -.830E+01 0.102E+03 -.638E+03 0.277E+01 -.197E+02 -.494E+01 0.679E-04 -.171E-03 0.557E-03
-.647E+01 -.145E+03 -.321E+03 -.941E+00 0.166E+03 0.335E+03 0.743E+01 -.210E+02 -.139E+02 0.253E-03 -.521E-04 -.167E-03
-.310E+02 0.590E+02 0.147E+03 0.362E+02 -.741E+02 -.135E+03 -.526E+01 0.152E+02 -.118E+02 -.102E-04 -.615E-04 0.227E-04
0.138E+02 0.213E+03 -.903E+03 -.195E+02 -.237E+03 0.919E+03 0.576E+01 0.240E+02 -.156E+02 -.126E-04 -.177E-03 0.565E-03
-.146E+02 -.617E+02 0.290E+03 0.180E+02 0.780E+02 -.299E+03 -.333E+01 -.163E+02 0.900E+01 0.713E-04 -.118E-03 0.591E-04
0.797E+02 0.113E+03 -.999E+03 -.935E+02 -.114E+03 0.103E+04 0.134E+02 0.135E+01 -.298E+02 0.113E-03 -.339E-03 0.921E-03
0.705E+02 -.469E+02 0.905E+03 -.927E+02 0.410E+02 -.929E+03 0.222E+02 0.589E+01 0.239E+02 -.614E-04 -.261E-03 0.513E-03
0.459E+02 -.585E+02 -.111E+03 -.571E+02 0.707E+02 0.127E+03 0.110E+02 -.121E+02 -.154E+02 0.220E-03 0.149E-03 -.363E-03
0.623E+02 0.448E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.140E+02 0.788E-04 0.105E-03 0.513E-03
-.167E+02 0.379E+01 -.491E+03 0.183E+02 -.189E+02 0.480E+03 -.156E+01 0.152E+02 0.110E+02 -.686E-04 0.284E-03 0.387E-03
-.553E+02 0.822E+02 0.856E+03 0.509E+02 -.111E+03 -.840E+03 0.440E+01 0.289E+02 -.166E+02 0.138E-03 0.394E-03 0.109E-03
-.601E+02 -.361E+02 0.809E+02 0.752E+02 0.481E+02 -.939E+02 -.151E+02 -.119E+02 0.129E+02 0.478E-04 0.170E-03 -.614E-04
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.133E+02 0.287E-04 0.871E-04 0.308E-03
-.108E+03 0.582E+02 -.649E+03 0.126E+03 -.662E+02 0.656E+03 -.186E+02 0.798E+01 -.772E+01 -.110E-03 -.495E-04 0.214E-03
0.456E+01 0.491E+02 0.702E+03 -.462E+01 -.641E+02 -.706E+03 0.127E+00 0.150E+02 0.383E+01 0.113E-03 0.265E-03 0.312E-03
0.451E+02 0.632E+02 -.179E+03 -.587E+02 -.771E+02 0.163E+03 0.128E+02 0.142E+02 0.174E+02 -.106E-03 0.213E-03 -.190E-03
0.115E+01 -.922E+02 0.655E+03 -.332E+01 0.113E+03 -.651E+03 0.211E+01 -.205E+02 -.394E+01 0.969E-04 0.123E-03 0.427E-03
0.269E+02 0.174E+02 -.389E+03 -.372E+02 -.110E+02 0.401E+03 0.103E+02 -.647E+01 -.124E+02 0.181E-03 0.410E-04 -.478E-04
-.360E+02 0.228E+02 0.127E+03 0.457E+02 -.303E+02 -.113E+03 -.975E+01 0.742E+01 -.144E+02 -.297E-04 0.105E-03 0.718E-05
0.553E+02 -.942E+02 -.637E+03 -.651E+02 0.941E+02 0.614E+03 0.972E+01 0.211E+00 0.223E+02 0.170E-03 0.275E-03 0.742E-03
-.232E+02 -.527E+02 0.302E+03 0.289E+02 0.658E+02 -.313E+03 -.564E+01 -.131E+02 0.113E+02 0.595E-04 0.103E-03 0.144E-03
0.546E+02 -.125E+03 -.851E+03 -.574E+02 0.137E+03 0.870E+03 0.450E+01 -.125E+02 -.196E+02 -.296E-03 0.409E-03 0.917E-03
0.202E+02 0.862E+02 -.951E+03 -.150E+02 -.923E+02 0.972E+03 -.550E+01 0.710E+01 -.210E+02 0.114E-04 -.265E-03 0.939E-03
0.657E+01 -.335E+01 -.490E+03 -.283E+02 0.269E+02 0.483E+03 0.217E+02 -.236E+02 0.739E+01 0.236E-03 -.342E-03 0.462E-03
-.750E+02 -.162E+03 -.950E+03 0.102E+03 0.155E+03 0.978E+03 -.265E+02 0.678E+01 -.279E+02 -.170E-03 -.608E-05 0.449E-03
-.993E+02 0.902E+01 -.928E+03 0.121E+03 0.222E+02 0.939E+03 -.217E+02 -.312E+02 -.108E+02 -.185E-03 -.525E-04 0.114E-02
0.836E+02 -.148E+03 -.696E+03 -.964E+02 0.171E+03 0.669E+03 0.135E+02 -.228E+02 0.277E+02 -.465E-04 0.261E-03 0.905E-03
-.447E+02 0.168E+02 -.909E+03 0.256E+02 -.315E+02 0.928E+03 0.190E+02 0.156E+02 -.188E+02 -.728E-04 -.978E-04 0.599E-03
0.780E+02 -.967E+02 -.757E+03 -.915E+02 0.103E+03 0.778E+03 0.147E+02 -.695E+01 -.186E+02 -.714E-03 0.400E-03 0.739E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.211E-04 -.815E-04 -.349E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.113E-04 -.479E-04 -.810E-04
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.160E-04 -.368E-04 0.180E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.947E-05 0.766E-04 -.109E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.132E-04 -.734E-04 -.230E-05
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.376E-04 -.594E-04 -.433E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.350E-04 -.567E-04 0.562E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.315E-04 0.818E-04 -.551E-04
-.317E+02 0.387E+02 -.269E+02 0.373E+02 -.418E+02 0.223E+02 -.560E+01 0.309E+01 0.453E+01 0.402E-04 -.558E-04 0.188E-04
0.457E+02 0.542E+02 -.957E+02 -.515E+02 -.588E+02 0.924E+02 0.578E+01 0.462E+01 0.338E+01 -.148E-04 -.381E-04 0.573E-04
0.479E+02 -.754E+02 -.146E+03 -.529E+02 0.820E+02 0.145E+03 0.500E+01 -.661E+01 0.528E+00 -.668E-05 -.408E-04 0.871E-04
-.257E+02 0.749E+02 -.162E+03 0.281E+02 -.827E+02 0.162E+03 -.244E+01 0.777E+01 -.435E+00 0.417E-05 0.124E-05 0.178E-03
0.272E+02 -.298E+01 -.200E+03 -.311E+02 0.454E+00 0.207E+03 0.391E+01 0.257E+01 -.669E+01 -.555E-05 0.285E-04 0.191E-03
-.823E+02 -.175E+02 -.158E+03 0.869E+02 0.190E+02 0.158E+03 -.662E+01 -.157E+01 -.151E+01 0.104E-04 0.529E-05 0.552E-04
-.254E+02 0.987E+01 -.140E+03 0.238E+02 -.876E+01 0.138E+03 -.207E+01 0.122E+01 -.173E+01 -.813E-04 0.182E-04 0.295E-04
0.446E+02 -.465E+02 -.964E+02 -.438E+02 0.458E+02 0.951E+02 0.218E+01 -.132E+01 0.401E+01 -.594E-04 0.568E-04 0.157E-03
-----------------------------------------------------------------------------------------------
-.105E+03 -.581E+02 0.879E+02 0.355E-13 -.121E-12 0.432E-11 0.105E+03 0.581E+02 -.878E+02 -.824E-03 -.161E-03 0.214E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.000742 0.074721 0.112738
3.62532 1.19678 7.19420 -0.075429 -0.051701 -0.045057
2.95606 0.86114 14.26498 -0.122586 -0.007880 0.048418
0.96230 3.86229 3.50492 -0.006785 -0.037062 0.004217
0.89405 3.71081 10.83523 -0.149675 0.473435 -0.637079
3.40850 3.60253 5.35461 -0.015167 0.016644 -0.053137
3.34755 3.38176 12.57026 -0.018294 -0.164134 -0.249205
1.23929 6.13935 8.94711 -0.102430 -0.215487 0.241330
3.68274 6.07182 7.18273 -0.023850 0.000218 0.062726
3.17871 5.77000 14.45149 0.349839 -0.027099 0.324071
1.08982 8.71998 3.43246 -0.002460 -0.008796 -0.014295
0.84398 8.52481 10.85858 0.303178 -0.124730 -0.081567
3.48793 8.48349 5.35145 -0.013738 -0.030470 -0.060710
3.35210 8.18041 12.62831 -0.025112 0.105735 -0.075261
6.07189 1.67656 9.05853 0.018703 -0.043418 -0.184158
8.45604 0.95268 7.21879 0.080062 -0.025362 -0.077746
7.92993 1.18081 14.44607 0.031022 0.085583 0.099426
5.79779 3.58460 3.47826 0.036099 -0.023173 0.014703
5.83046 4.12716 10.79817 -0.303238 0.841060 -0.197880
8.23616 3.37556 5.37470 0.018781 0.053577 -0.058119
8.15387 3.43832 12.55518 0.000121 -0.027042 -0.008001
6.14379 6.60354 9.02142 -0.065968 -0.074920 0.135361
8.51838 5.88055 7.14556 0.058279 0.024822 0.048591
7.96986 6.40001 15.25009 0.200272 -0.107782 0.074138
5.86898 8.46188 3.45629 0.036931 0.002833 0.029257
5.73321 9.00119 10.85066 0.301069 -0.661220 0.581450
8.33456 8.27454 5.30321 0.005132 0.003657 -0.083356
8.18142 8.33637 12.76004 0.056470 0.032005 -0.013398
9.40624 3.76839 15.24652 -0.119630 0.020568 0.018504
5.29526 2.09276 15.21727 0.033767 -0.259401 -0.140341
5.61392 4.93441 16.39322 -0.800349 0.612512 1.051319
0.68013 0.15666 2.41968 -0.010563 -0.014078 0.009642
0.77674 0.28839 10.27115 -0.124871 0.018752 -0.090362
2.92021 2.35439 6.28671 0.004826 0.014751 0.021173
2.93800 1.82021 12.93887 0.016529 0.017076 -0.052236
1.48725 2.62644 2.51923 0.007236 0.036971 0.000554
1.50449 2.70336 9.72062 -0.026825 -0.164033 -0.090555
4.05737 4.77897 6.27447 0.022718 -0.079168 -0.022072
3.48259 4.25990 13.93057 0.001566 0.238682 0.265436
4.51547 3.01862 4.31122 0.037387 -0.020546 -0.003848
4.35234 3.66185 11.25916 -0.508420 -0.691183 1.267793
2.15280 4.25210 4.55288 -0.045822 0.021423 0.004610
1.91475 3.96351 12.03132 0.054684 0.011264 0.036872
2.58763 0.69299 8.34567 0.033392 -0.004023 -0.032515
1.47843 0.69094 14.93576 0.009214 0.020285 -0.014613
0.11914 1.41836 7.87318 -0.044154 0.026541 -0.042240
8.73895 2.23986 15.42236 -0.032927 0.021823 -0.027591
0.47749 5.07869 2.56876 -0.006092 -0.011868 0.012632
0.67346 5.14452 10.10211 -0.271961 0.165831 -0.465975
2.98699 7.24018 6.28258 -0.014704 0.054732 -0.020735
3.67713 6.70354 13.18307 0.006187 -0.287189 0.361111
1.59822 7.43957 2.49717 0.004803 -0.004449 0.009757
1.38621 7.59228 9.65365 -0.032574 0.119419 0.029726
4.09230 9.67716 6.28416 0.019725 -0.033677 0.009190
3.65915 9.20218 13.85704 0.032154 -0.042970 -0.029665
4.62673 7.89546 4.34654 0.019456 0.003183 0.016402
4.26854 8.48829 11.32903 0.243513 0.098088 -0.198271
2.25809 9.11915 4.50065 -0.024457 0.026070 0.016968
1.80276 8.42389 12.17137 0.079721 -0.009508 0.052827
2.68258 5.63446 8.39551 0.065638 0.022061 -0.080893
0.26254 6.26723 7.65904 -0.016746 0.062471 -0.088430
8.99820 5.24505 15.90420 0.011246 -0.050338 0.081885
5.41966 9.63397 2.44706 0.010666 -0.012953 0.002310
5.59094 0.79048 10.34187 0.085283 -0.043595 0.234739
7.94797 1.90773 6.00750 -0.028267 0.031275 0.026117
7.63987 1.95272 13.02701 0.018490 0.010604 -0.039239
6.32127 2.31611 2.53522 -0.016787 0.021920 -0.000933
6.40232 3.17232 9.60885 0.085059 -0.057221 0.180655
8.54868 4.34355 6.64167 -0.014265 -0.093477 -0.046176
8.97578 4.16987 13.72719 0.021541 0.030448 -0.057933
9.48451 3.21744 4.35364 0.057728 -0.030526 -0.013049
9.20524 3.18990 11.41077 1.087773 -0.329773 -1.766313
6.96219 3.95791 4.55639 -0.049577 0.014571 -0.000461
6.86228 4.24558 12.05388 0.017909 0.009176 -0.007981
7.37668 0.95853 8.42851 -0.084903 0.024535 0.068561
6.50893 0.95484 15.24950 0.070001 -0.134659 -0.050453
4.93530 1.82047 7.91530 0.068390 0.015273 0.074232
3.83899 1.46847 15.51612 -0.324788 -0.251113 -0.073728
5.38295 4.77343 2.47535 -0.006916 0.001684 -0.021685
5.71103 5.65066 10.26152 -0.179471 0.060166 -0.340620
8.03299 6.78748 5.88898 -0.033845 0.045131 -0.009518
8.13464 6.99536 13.71871 0.106589 0.112341 -0.191211
6.36138 7.17899 2.51733 0.011964 0.013128 0.001298
6.30128 8.10329 9.62575 -0.003870 0.115342 -0.061010
8.65088 9.21306 6.59520 0.009002 -0.032451 0.005161
8.63752 9.52884 13.90657 0.007638 -0.033995 -0.026887
9.58184 8.14126 4.28272 0.067191 -0.025594 0.002865
9.10970 8.08260 11.38462 -0.792200 0.339934 1.721364
7.06457 8.87128 4.48811 -0.062948 0.041080 -0.015499
6.73924 8.83450 12.16393 0.005399 -0.001966 -0.008596
7.54638 6.06967 8.42733 -0.017196 -0.009741 -0.016021
6.53831 5.63072 15.27652 -0.110179 0.134328 -0.654209
5.05150 6.64868 7.82851 0.001681 0.019936 -0.056582
4.01364 5.84634 15.90317 1.738250 -1.368647 -0.157044
5.53636 3.29473 16.25072 -0.327161 0.985663 -0.011093
5.27625 2.61262 13.65815 0.017703 0.002522 -0.220698
8.07439 7.58707 16.36606 0.009198 0.069989 0.056884
1.17734 3.56903 15.77753 0.137706 -0.022888 0.007194
1.62561 6.28999 14.68170 0.614857 -0.184259 0.209145
6.50727 4.87027 17.88343 -0.103671 0.873556 -0.232951
3.93705 6.44807 18.32255 1.255734 -0.668130 1.966540
0.98784 1.10046 2.51593 0.002737 -0.016902 -0.011362
1.92887 2.91052 1.70251 0.006815 -0.015962 -0.001029
0.91756 5.97300 2.56970 0.009454 0.009279 -0.008140
2.02938 7.68826 1.66312 -0.000265 -0.014140 0.008882
5.75480 0.82636 2.53414 0.003325 -0.015192 -0.025964
6.69750 2.58163 1.68004 0.000988 -0.012376 0.005771
5.75744 5.69562 2.54052 0.013543 0.016847 -0.007246
6.75099 7.43171 1.66419 0.005312 -0.017755 0.009571
5.98979 2.21369 13.11299 0.030436 -0.006076 -0.054204
0.79784 0.13634 14.50636 -0.003454 -0.002749 0.001986
7.47984 8.35022 16.27401 0.003849 0.017284 0.028029
1.44921 2.62901 15.81530 0.024476 -0.015567 0.008238
1.17864 5.96674 15.48840 0.036195 0.047090 -0.007677
7.47809 5.12148 18.06638 -2.022996 -0.074707 -0.938610
4.89951 5.88719 18.92542 -3.708324 2.334470 -4.020251
3.50819 6.71558 17.33113 3.052564 -1.929244 2.731308
-----------------------------------------------------------------------------------
total drift: 0.072535 0.060397 0.055109
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -843.0042580964 eV
energy without entropy= -843.0179126036 energy(sigma->0) = -843.00880960
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.502 2.118
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.476 2.014
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.948 0.466 2.037
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.518 2.121
13 0.619 0.975 0.508 2.102
14 0.625 0.991 0.521 2.137
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.559 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.950 0.475 2.044
25 0.629 0.982 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.600 0.897 0.436 1.933
29 0.624 0.958 0.476 2.058
30 0.632 0.994 0.511 2.138
31 0.601 0.842 0.381 1.823
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.237 3.002 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.008 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.200
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.986 0.006 4.228
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.001 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.952 0.006 4.198
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.999 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.241
76 1.240 2.957 0.007 4.204
77 1.231 3.005 0.005 4.241
78 1.244 2.973 0.008 4.225
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.974 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.239 2.998 0.006 4.243
93 1.231 3.007 0.005 4.242
94 1.249 2.875 0.005 4.129
95 1.236 2.987 0.006 4.229
96 1.246 2.986 0.011 4.242
97 1.243 2.957 0.011 4.211
98 1.246 2.959 0.011 4.216
99 1.246 2.946 0.010 4.203
100 1.236 2.907 0.007 4.151
101 1.231 2.817 0.004 4.052
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.136 0.005 0.000 0.141
116 0.091 0.002 0.000 0.093
117 0.110 0.003 0.000 0.114
--------------------------------------------------
tot 108.00 238.95 16.01 362.96
total amount of memory used by VASP MPI-rank0 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. 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): 1075.666
User time (sec): 877.693
System time (sec): 197.973
Elapsed time (sec): 1075.737
Maximum memory used (kb): 944604.
Average memory used (kb): N/A
Minor page faults: 285710
Major page faults: 0
Voluntary context switches: 23241