./iterations/neb0_image04_iter6_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 21:12:27
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 1.63 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 0.325 0.592 0.616- 39 1.63 51 1.65 99 1.65 94 1.66
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 0.839 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 0.817 0.656 0.651- 92 1.62 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 0.855 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 0.544 0.216 0.650- 95 1.60 78 1.61 96 1.64 76 1.67
31 0.582 0.504 0.701- 92 1.59 95 1.62 100 1.66 94 1.99
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 0.301 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 0.358 0.437 0.595- 10 1.63 7 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 0.197 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 1.67
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 0.577 0.653- 31 1.59 24 1.62
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.410 0.601 0.678- 10 1.66 31 1.99
95 0.569 0.339 0.694- 30 1.60 31 1.62
96 0.541 0.268 0.583- 110 0.98 30 1.64
97 0.829 0.778 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.167 0.645 0.627- 114 0.97 10 1.65
100 0.667 0.501 0.762- 115 0.98 31 1.66
101 0.407 0.660 0.784- 116 1.20 117 1.23
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 0.97
115 0.763 0.525 0.771- 100 0.98
116 0.501 0.605 0.808- 101 1.20
117 0.353 0.694 0.739- 101 1.23
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
0.303394260 0.088370660 0.608888600
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343693950 0.346975610 0.536577590
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.325301210 0.592193740 0.616473870
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.344118150 0.839427840 0.539029180
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813827260 0.121152250 0.616619320
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836850300 0.352862670 0.535942950
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.817228220 0.656420640 0.650935290
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839655440 0.855421840 0.544691910
0.965136490 0.386712470 0.650886880
0.543720830 0.215731840 0.649726550
0.581596090 0.504134460 0.700659960
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.301328750 0.186811400 0.552307960
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357527960 0.437207250 0.594650390
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196641790 0.406762150 0.513544770
0.265553040 0.071117070 0.356231120
0.151781370 0.070746030 0.637527110
0.012226590 0.145558030 0.336063180
0.896950760 0.229718060 0.658278460
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.377485280 0.688111780 0.562769270
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375577250 0.944386320 0.591482900
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185123730 0.864380780 0.519523140
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.923178610 0.538261720 0.678745150
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784060530 0.200386190 0.556066000
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.921347790 0.427871600 0.585975580
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704311820 0.435634480 0.514500480
0.757023620 0.098367930 0.359767150
0.667870340 0.098082800 0.650889480
0.506479600 0.186823210 0.337860890
0.394195710 0.150956660 0.662267140
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.835052850 0.717778680 0.585633850
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886445800 0.977882010 0.593597080
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691683370 0.906586490 0.519199880
0.774439330 0.622893030 0.359716800
0.670503710 0.577332090 0.652719220
0.518404930 0.682313640 0.334156250
0.409522590 0.600708910 0.678166230
0.568956190 0.339008940 0.693648160
0.541321710 0.267762970 0.582972000
0.828584570 0.778495670 0.698535120
0.120760160 0.366339410 0.673483330
0.166710820 0.645366180 0.626814590
0.667370120 0.501488900 0.761791710
0.407460200 0.660118600 0.783818010
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
0.614641910 0.227061300 0.559659770
0.081873410 0.013889830 0.619220260
0.767552770 0.856831510 0.694606050
0.148751740 0.269867620 0.675126810
0.121283400 0.612215390 0.661235730
0.763095280 0.524964260 0.771054890
0.500692850 0.605472140 0.808460510
0.352634970 0.694069280 0.738558960
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
0.30339426 0.08837066 0.60888860
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34369395 0.34697561 0.53657759
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.32530121 0.59219374 0.61647387
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34411815 0.83942784 0.53902918
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81382726 0.12115225 0.61661932
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83685030 0.35286267 0.53594295
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81722822 0.65642064 0.65093529
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83965544 0.85542184 0.54469191
0.96513649 0.38671247 0.65088688
0.54372083 0.21573184 0.64972655
0.58159609 0.50413446 0.70065996
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30132875 0.18681140 0.55230796
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35752796 0.43720725 0.59465039
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19664179 0.40676215 0.51354477
0.26555304 0.07111707 0.35623112
0.15178137 0.07074603 0.63752711
0.01222659 0.14555803 0.33606318
0.89695076 0.22971806 0.65827846
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37748528 0.68811178 0.56276927
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37557725 0.94438632 0.59148290
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18512373 0.86438078 0.51952314
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92317861 0.53826172 0.67874515
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78406053 0.20038619 0.55606600
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92134779 0.42787160 0.58597558
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70431182 0.43563448 0.51450048
0.75702362 0.09836793 0.35976715
0.66787034 0.09808280 0.65088948
0.50647960 0.18682321 0.33786089
0.39419571 0.15095666 0.66226714
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83505285 0.71777868 0.58563385
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88644580 0.97788201 0.59359708
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69168337 0.90658649 0.51919988
0.77443933 0.62289303 0.35971680
0.67050371 0.57733209 0.65271922
0.51840493 0.68231364 0.33415625
0.40952259 0.60070891 0.67816623
0.56895619 0.33900894 0.69364816
0.54132171 0.26776297 0.58297200
0.82858457 0.77849567 0.69853512
0.12076016 0.36633941 0.67348333
0.16671082 0.64536618 0.62681459
0.66737012 0.50148890 0.76179171
0.40746020 0.66011860 0.78381801
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
0.61464191 0.22706130 0.55965977
0.08187341 0.01388983 0.61922026
0.76755277 0.85683151 0.69460605
0.14875174 0.26986762 0.67512681
0.12128340 0.61221539 0.66123573
0.76309528 0.52496426 0.77105489
0.50069285 0.60547214 0.80846051
0.35263497 0.69406928 0.73855896
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.95637076 0.86111199 14.26484728
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34906383 3.38104138 12.57076807
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.16983909 5.77052530 14.44255255
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35319737 8.17965349 12.62820314
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.93019325 1.18054629 14.44596011
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15453712 3.43840677 12.55589993
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.96333329 6.39637277 15.24990367
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18187130 8.33550414 12.76086777
9.40459880 3.76825006 15.24876954
5.29818976 2.10216008 15.22158570
5.66725841 4.91244750 16.41483733
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.93624377 1.82035006 12.93929415
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48386685 4.26028735 13.93127905
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91614053 3.96362055 12.03116254
2.58763380 0.69298749 8.34566869
1.47900624 0.68937196 14.93578112
0.11913981 1.41836402 7.87318064
8.74017523 2.23844629 15.42193711
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.67833736 6.70518138 13.18437837
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65974491 9.20240251 13.85707211
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80390486 8.42280292 12.17122188
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
8.99574779 5.24499444 15.90142418
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64013670 1.95262716 13.02733631
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97790770 4.16931779 13.72804838
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86303975 4.24496178 12.05355261
7.37668040 0.95852859 8.42850966
6.50794231 0.95575019 15.24883045
4.93529930 1.82046514 7.91529682
3.84116914 1.47097000 15.51538263
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.13702219 6.99426515 13.72004243
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63781154 9.52879523 13.90660244
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73998410 8.83406887 12.16364864
7.54638465 6.06966901 8.42733008
6.53360271 5.62570863 15.29169702
5.05150353 6.64868245 7.82850569
3.99051916 5.85349985 15.88786142
5.54409118 3.30341159 16.25056713
5.27481197 2.60916806 13.65768146
8.07399320 7.58591093 16.36505726
1.17672564 3.56972844 15.77815194
1.62448358 6.28865458 14.68481163
6.50306801 4.88666832 17.84701241
3.97042258 6.43240688 18.36303752
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
5.98926746 2.21255797 13.11153000
0.79780071 0.13534695 14.50689410
7.47927981 8.34924042 16.27300827
1.44948456 2.62967645 15.81665486
1.18182426 5.96562267 15.49121909
7.43584460 5.11541974 18.06402723
4.87891135 5.89991428 18.94035412
3.43618799 6.76323317 17.30272298
--------------------------------------------------------------------------------------------------------
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 426157. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12091. 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 1356 (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) : 0.4223830E+04 (-0.2384833E+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 = 45942.18620043
-Hartree energ DENC = -76069.08503187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.74932952
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02621821
eigenvalues EBANDS = -1921.10615272
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.83047998 eV
energy without entropy = 4223.80426177 energy(sigma->0) = 4223.82174057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4650215E+04 (-0.4554230E+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 = 45942.18620043
-Hartree energ DENC = -76069.08503187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.74932952
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01246455
eigenvalues EBANDS = -6571.30771342
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.38483439 eV
energy without entropy = -426.39729893 energy(sigma->0) = -426.38898923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5127452E+03 (-0.5104076E+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 = 45942.18620043
-Hartree energ DENC = -76069.08503187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.74932952
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02042225
eigenvalues EBANDS = -7084.06088575
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -939.13004901 eV
energy without entropy = -939.15047127 energy(sigma->0) = -939.13685643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1233537E+02 (-0.1228892E+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 = 45942.18620043
-Hartree energ DENC = -76069.08503187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.74932952
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02011903
eigenvalues EBANDS = -7096.39595496
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.46542144 eV
energy without entropy = -951.48554047 energy(sigma->0) = -951.47212779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3953630E+00 (-0.3948328E+00)
number of electron 559.9999888 magnetization
augmentation part 51.8547545 magnetization
Broyden mixing:
rms(total) = 0.81213E+01 rms(broyden)= 0.81157E+01
rms(prec ) = 0.84347E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.18620043
-Hartree energ DENC = -76069.08503187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.74932952
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01996568
eigenvalues EBANDS = -7096.79116458
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.86078442 eV
energy without entropy = -951.88075009 energy(sigma->0) = -951.86743964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1083832E+03 (-0.4733081E+02)
number of electron 559.9999907 magnetization
augmentation part 42.1507716 magnetization
Broyden mixing:
rms(total) = 0.37603E+01 rms(broyden)= 0.37579E+01
rms(prec ) = 0.37932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1294
1.1294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.18620043
-Hartree energ DENC = -77377.42515785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.59311005
PAW double counting = 45841.92650656 -45445.27433701
entropy T*S EENTRO = 0.01719528
eigenvalues EBANDS = -5740.21822498
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.47753652 eV
energy without entropy = -843.49473180 energy(sigma->0) = -843.48326828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5019304E+00 (-0.1441821E+01)
number of electron 559.9999908 magnetization
augmentation part 41.5081174 magnetization
Broyden mixing:
rms(total) = 0.14628E+01 rms(broyden)= 0.14626E+01
rms(prec ) = 0.14911E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
1.2757 1.2757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.18620043
-Hartree energ DENC = -77581.35700287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.22900945
PAW double counting = 65287.25867596 -64890.19552052
entropy T*S EENTRO = 0.01953983
eigenvalues EBANDS = -5546.83367935
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.97560607 eV
energy without entropy = -842.99514591 energy(sigma->0) = -842.98211935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3377359E+00 (-0.9653976E-01)
number of electron 559.9999908 magnetization
augmentation part 41.7041192 magnetization
Broyden mixing:
rms(total) = 0.59518E+00 rms(broyden)= 0.59516E+00
rms(prec ) = 0.61257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5585
1.0853 1.0853 2.5048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.18620043
-Hartree energ DENC = -77681.68607849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.20871928
PAW double counting = 75353.28746222 -74956.30885026
entropy T*S EENTRO = 0.02013578
eigenvalues EBANDS = -5450.06263011
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.63787015 eV
energy without entropy = -842.65800593 energy(sigma->0) = -842.64458208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4096870E-01 (-0.4145164E-01)
number of electron 559.9999908 magnetization
augmentation part 41.6360493 magnetization
Broyden mixing:
rms(total) = 0.87210E-01 rms(broyden)= 0.87160E-01
rms(prec ) = 0.98182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
2.5151 1.0361 1.0361 1.4126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.18620043
-Hartree energ DENC = -77807.09121941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.95682327
PAW double counting = 83173.36785048 -82776.93652152
entropy T*S EENTRO = 0.02136694
eigenvalues EBANDS = -5329.81857264
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.59690145 eV
energy without entropy = -842.61826839 energy(sigma->0) = -842.60402376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4485224E-02 (-0.7030706E-02)
number of electron 559.9999908 magnetization
augmentation part 41.5946058 magnetization
Broyden mixing:
rms(total) = 0.58698E-01 rms(broyden)= 0.58665E-01
rms(prec ) = 0.67591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3885
2.5500 1.6800 1.0281 1.0281 0.6564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.18620043
-Hartree energ DENC = -77831.24428709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.49760842
PAW double counting = 82707.41611345 -82310.95062692
entropy T*S EENTRO = 0.02205099
eigenvalues EBANDS = -5306.24561695
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.60138667 eV
energy without entropy = -842.62343766 energy(sigma->0) = -842.60873700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.1428638E-02 (-0.6981724E-03)
number of electron 559.9999908 magnetization
augmentation part 41.6061149 magnetization
Broyden mixing:
rms(total) = 0.33355E-01 rms(broyden)= 0.33349E-01
rms(prec ) = 0.42858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4767
2.4978 2.2799 1.0214 1.0214 1.0199 1.0199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.18620043
-Hartree energ DENC = -77843.33091973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.62258789
PAW double counting = 82508.33235423 -82111.78755049
entropy T*S EENTRO = 0.02252999
eigenvalues EBANDS = -5294.36233136
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.59995803 eV
energy without entropy = -842.62248803 energy(sigma->0) = -842.60746803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4115886E-03 (-0.7595678E-03)
number of electron 559.9999908 magnetization
augmentation part 41.6070954 magnetization
Broyden mixing:
rms(total) = 0.12653E-01 rms(broyden)= 0.12619E-01
rms(prec ) = 0.21971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4988
2.9369 2.5153 1.1428 1.1428 0.8956 0.9291 0.9291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.18620043
-Hartree energ DENC = -77861.67050937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.76639451
PAW double counting = 82196.72449167 -81800.11182763
entropy T*S EENTRO = 0.02343689
eigenvalues EBANDS = -5276.23490394
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.59954644 eV
energy without entropy = -842.62298333 energy(sigma->0) = -842.60735874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.1859823E-02 (-0.4280220E-03)
number of electron 559.9999908 magnetization
augmentation part 41.6116183 magnetization
Broyden mixing:
rms(total) = 0.13837E-01 rms(broyden)= 0.13816E-01
rms(prec ) = 0.18340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5192
3.1582 2.5430 1.1973 1.1973 1.1465 1.1465 0.8825 0.8825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.18620043
-Hartree energ DENC = -77875.05531233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.84318306
PAW double counting = 82110.34480067 -81713.68734159
entropy T*S EENTRO = 0.02411881
eigenvalues EBANDS = -5262.97422631
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.60140627 eV
energy without entropy = -842.62552507 energy(sigma->0) = -842.60944587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3631420E-02 (-0.3079994E-03)
number of electron 559.9999909 magnetization
augmentation part 41.6107674 magnetization
Broyden mixing:
rms(total) = 0.95803E-02 rms(broyden)= 0.95537E-02
rms(prec ) = 0.12534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6143
3.5540 2.4290 2.4290 1.0928 1.0928 1.0308 1.0308 0.9347 0.9347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.18620043
-Hartree energ DENC = -77883.98776865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.87590712
PAW double counting = 82157.96757146 -81761.30871724
entropy T*S EENTRO = 0.02468619
eigenvalues EBANDS = -5254.08008799
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.60503769 eV
energy without entropy = -842.62972387 energy(sigma->0) = -842.61326642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4459480E-02 (-0.1097410E-03)
number of electron 559.9999909 magnetization
augmentation part 41.6093061 magnetization
Broyden mixing:
rms(total) = 0.36995E-02 rms(broyden)= 0.36570E-02
rms(prec ) = 0.55170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7429
5.1417 2.7678 2.4670 1.0801 1.0801 1.0944 1.0944 0.9170 0.8933 0.8933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.18620043
-Hartree energ DENC = -77892.87091649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.90396239
PAW double counting = 82253.66505555 -81857.01454530
entropy T*S EENTRO = 0.02518120
eigenvalues EBANDS = -5245.22160593
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.60949717 eV
energy without entropy = -842.63467836 energy(sigma->0) = -842.61789090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2165075E-02 (-0.4868319E-04)
number of electron 559.9999909 magnetization
augmentation part 41.6079653 magnetization
Broyden mixing:
rms(total) = 0.34438E-02 rms(broyden)= 0.34312E-02
rms(prec ) = 0.41849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7362
5.6164 2.8440 2.4665 1.0032 1.0032 1.0214 1.0214 1.1937 1.1276 0.9655
0.8352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.18620043
-Hartree energ DENC = -77897.37721878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.91389405
PAW double counting = 82258.02347494 -81861.37569934
entropy T*S EENTRO = 0.02537779
eigenvalues EBANDS = -5240.72486232
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.61166224 eV
energy without entropy = -842.63704003 energy(sigma->0) = -842.62012151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1051131E-02 (-0.1118355E-04)
number of electron 559.9999909 magnetization
augmentation part 41.6078005 magnetization
Broyden mixing:
rms(total) = 0.22966E-02 rms(broyden)= 0.22941E-02
rms(prec ) = 0.28137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7568
6.0167 2.7775 2.4632 1.3419 1.3419 1.0176 1.0176 1.2818 1.0611 1.0611
0.8504 0.8504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.18620043
-Hartree energ DENC = -77898.49799903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.91100983
PAW double counting = 82252.15742689 -81855.51094174
entropy T*S EENTRO = 0.02541188
eigenvalues EBANDS = -5239.60099261
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.61271337 eV
energy without entropy = -842.63812525 energy(sigma->0) = -842.62118400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.7723926E-03 (-0.3879262E-05)
number of electron 559.9999909 magnetization
augmentation part 41.6082662 magnetization
Broyden mixing:
rms(total) = 0.12958E-02 rms(broyden)= 0.12950E-02
rms(prec ) = 0.16920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8226
6.5865 3.0828 2.5170 2.2141 0.9713 0.9713 1.2062 1.2062 1.1781 1.0251
1.0251 0.8551 0.8551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.18620043
-Hartree energ DENC = -77899.23485324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.90774717
PAW double counting = 82241.80831844 -81845.16068565
entropy T*S EENTRO = 0.02542178
eigenvalues EBANDS = -5238.86280570
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.61348576 eV
energy without entropy = -842.63890755 energy(sigma->0) = -842.62195969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) :-0.5332616E-03 (-0.2273501E-05)
number of electron 559.9999909 magnetization
augmentation part 41.6084248 magnetization
Broyden mixing:
rms(total) = 0.85858E-03 rms(broyden)= 0.85827E-03
rms(prec ) = 0.10434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8515
6.9728 3.2937 2.6393 2.4462 1.0138 1.0138 1.2758 1.2758 1.1174 1.1174
1.0377 1.0377 0.8398 0.8398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.18620043
-Hartree energ DENC = -77899.77744366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.90507896
PAW double counting = 82238.49270625 -81841.84580301
entropy T*S EENTRO = 0.02542352
eigenvalues EBANDS = -5238.31735250
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.61401903 eV
energy without entropy = -842.63944254 energy(sigma->0) = -842.62249353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2589
total energy-change (2. order) :-0.1779098E-03 (-0.3209532E-05)
number of electron 559.9999909 magnetization
augmentation part 41.6083545 magnetization
Broyden mixing:
rms(total) = 0.54991E-03 rms(broyden)= 0.54878E-03
rms(prec ) = 0.62749E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8201
7.1675 3.4918 2.7372 2.4690 1.3381 1.3381 1.0107 1.0107 1.1077 1.1077
1.0001 1.0001 0.8385 0.8385 0.8453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.18620043
-Hartree energ DENC = -77900.06010273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.90723886
PAW double counting = 82235.86183307 -81839.21471986
entropy T*S EENTRO = 0.02541785
eigenvalues EBANDS = -5238.03723555
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.61419694 eV
energy without entropy = -842.63961479 energy(sigma->0) = -842.62266955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.4500936E-04 (-0.6323241E-06)
number of electron 559.9999909 magnetization
augmentation part 41.6083480 magnetization
Broyden mixing:
rms(total) = 0.52135E-03 rms(broyden)= 0.52123E-03
rms(prec ) = 0.56176E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8208
7.2692 3.6176 2.8633 2.4567 1.3994 1.3994 1.0296 1.0296 1.3211 1.0115
1.0115 1.0807 1.0807 0.8206 0.8706 0.8706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.18620043
-Hartree energ DENC = -77900.12234539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.90766059
PAW double counting = 82236.07843477 -81839.43078379
entropy T*S EENTRO = 0.02541300
eigenvalues EBANDS = -5237.97599255
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.61424195 eV
energy without entropy = -842.63965495 energy(sigma->0) = -842.62271295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2081077E-04 (-0.2164692E-06)
number of electron 559.9999909 magnetization
augmentation part 41.6083784 magnetization
Broyden mixing:
rms(total) = 0.31792E-03 rms(broyden)= 0.31783E-03
rms(prec ) = 0.34420E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9063
7.8674 4.5750 2.9059 2.4718 2.1497 1.3325 1.3325 1.0374 1.0374 0.9804
0.9804 1.0476 1.0476 0.9846 0.9846 0.8358 0.8358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.18620043
-Hartree energ DENC = -77900.16189801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.90796283
PAW double counting = 82236.72057579 -81840.07242954
entropy T*S EENTRO = 0.02540922
eigenvalues EBANDS = -5237.93725447
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.61426276 eV
energy without entropy = -842.63967198 energy(sigma->0) = -842.62273250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.8819938E-05 (-0.1198963E-06)
number of electron 559.9999909 magnetization
augmentation part 41.6083784 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.18620043
-Hartree energ DENC = -77900.20144695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.90818597
PAW double counting = 82237.36488344 -81840.71660322
entropy T*S EENTRO = 0.02540671
eigenvalues EBANDS = -5237.89806895
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.61427158 eV
energy without entropy = -842.63967828 energy(sigma->0) = -842.62274048
--------------------------------------------------------------------------------------------------------
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 -90.2578 2 -90.2734 3 -90.1807 4 -89.9656 5 -90.0100
6 -90.2145 7 -90.2897 8 -90.1464 9 -90.2183 10 -89.8249
11 -89.9384 12 -90.3604 13 -90.2019 14 -90.1796 15 -90.4108
16 -90.2545 17 -91.1375 18 -89.9812 19 -90.3391 20 -90.1860
21 -90.4173 22 -90.2015 23 -90.1505 24 -90.7038 25 -89.9599
26 -90.5165 27 -90.1805 28 -91.1977 29 -90.7518 30 -90.5749
31 -91.1798 32 -75.4608 33 -76.2456 34 -76.1349 35 -75.9531
36 -76.4760 37 -76.0661 38 -76.1287 39 -75.7428 40 -76.0646
41 -76.1742 42 -76.0720 43 -75.6704 44 -76.1567 45 -76.2578
46 -76.1597 47 -76.6859 48 -75.4900 49 -75.9392 50 -76.0879
51 -75.9819 52 -76.4457 53 -76.1650 54 -76.1431 55 -76.1477
56 -76.0523 57 -76.2380 58 -76.0518 59 -76.2692 60 -76.0874
61 -76.0456 62 -76.4961 63 -75.4913 64 -76.4520 65 -76.1183
66 -76.8858 67 -76.5294 68 -76.3791 69 -76.1011 70 -76.5570
71 -76.0746 72 -76.3145 73 -76.0590 74 -76.5068 75 -76.2358
76 -76.7190 77 -76.2552 78 -76.3230 79 -75.5196 80 -76.0620
81 -76.0765 82 -76.5624 83 -76.5148 84 -76.1928 85 -76.1426
86 -76.9101 87 -76.0513 88 -76.4875 89 -76.0413 90 -76.4385
91 -76.1471 92 -76.5424 93 -76.1578 94 -75.4473 95 -76.7766
96 -76.4656 97 -76.3210 98 -76.3097 99 -75.8736 100 -76.3104
101 -74.0665 102 -38.9491 103 -40.6903 104 -38.9865 105 -40.6466
106 -38.9635 107 -40.7387 108 -38.9953 109 -40.7224 110 -40.4225
111 -40.2757 112 -40.5630 113 -40.1811 114 -39.9800 115 -40.5023
116 -37.9407 117 -37.7148
E-fermi : -0.6180 XC(G=0): -6.1612 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4052 2.00000
2 -21.8405 2.00000
3 -21.8244 2.00000
4 -21.7503 2.00000
5 -21.6243 2.00000
6 -21.5703 2.00000
7 -21.5123 2.00000
8 -21.4435 2.00000
9 -21.4230 2.00000
10 -21.3966 2.00000
11 -21.3944 2.00000
12 -21.3450 2.00000
13 -21.3143 2.00000
14 -21.1583 2.00000
15 -21.1254 2.00000
16 -21.0654 2.00000
17 -21.0352 2.00000
18 -20.9971 2.00000
19 -20.9761 2.00000
20 -20.9342 2.00000
21 -20.9191 2.00000
22 -20.8715 2.00000
23 -20.8631 2.00000
24 -20.7943 2.00000
25 -20.7126 2.00000
26 -20.6426 2.00000
27 -20.5839 2.00000
28 -20.5248 2.00000
29 -20.4832 2.00000
30 -20.4606 2.00000
31 -20.4455 2.00000
32 -20.4015 2.00000
33 -20.3501 2.00000
34 -20.3459 2.00000
35 -20.3148 2.00000
36 -20.2753 2.00000
37 -20.2533 2.00000
38 -20.2112 2.00000
39 -20.1650 2.00000
40 -20.1603 2.00000
41 -20.1382 2.00000
42 -20.0927 2.00000
43 -20.0711 2.00000
44 -20.0180 2.00000
45 -19.9913 2.00000
46 -19.9493 2.00000
47 -19.9228 2.00000
48 -19.9117 2.00000
49 -19.8953 2.00000
50 -19.8784 2.00000
51 -19.8592 2.00000
52 -19.8542 2.00000
53 -19.8248 2.00000
54 -19.8045 2.00000
55 -19.7995 2.00000
56 -19.7909 2.00000
57 -19.7727 2.00000
58 -19.7421 2.00000
59 -19.7186 2.00000
60 -19.7062 2.00000
61 -19.6861 2.00000
62 -19.6847 2.00000
63 -19.6697 2.00000
64 -19.6622 2.00000
65 -19.6066 2.00000
66 -19.5972 2.00000
67 -19.5671 2.00000
68 -19.4755 2.00000
69 -18.7681 2.00000
70 -16.9412 2.00000
71 -11.6750 2.00000
72 -11.2988 2.00000
73 -11.1938 2.00000
74 -11.0148 2.00000
75 -10.9071 2.00000
76 -10.8713 2.00000
77 -10.8244 2.00000
78 -10.7706 2.00000
79 -10.7559 2.00000
80 -10.6098 2.00000
81 -10.4613 2.00000
82 -10.0709 2.00000
83 -10.0172 2.00000
84 -9.9868 2.00000
85 -9.9561 2.00000
86 -9.9197 2.00000
87 -9.8958 2.00000
88 -9.8338 2.00000
89 -9.7773 2.00000
90 -9.6533 2.00000
91 -9.6262 2.00000
92 -9.4965 2.00000
93 -9.0993 2.00000
94 -9.0042 2.00000
95 -8.9542 2.00000
96 -8.8863 2.00000
97 -8.8505 2.00000
98 -8.7990 2.00000
99 -8.7622 2.00000
100 -8.7080 2.00000
101 -8.6817 2.00000
102 -8.6658 2.00000
103 -8.5947 2.00000
104 -8.4794 2.00000
105 -8.4140 2.00000
106 -8.3243 2.00000
107 -8.2519 2.00000
108 -8.1754 2.00000
109 -8.1249 2.00000
110 -8.0955 2.00000
111 -8.0702 2.00000
112 -8.0513 2.00000
113 -8.0121 2.00000
114 -7.9737 2.00000
115 -7.9474 2.00000
116 -7.9229 2.00000
117 -7.9102 2.00000
118 -7.8993 2.00000
119 -7.8715 2.00000
120 -7.8618 2.00000
121 -7.8314 2.00000
122 -7.7804 2.00000
123 -7.7519 2.00000
124 -7.7335 2.00000
125 -7.7025 2.00000
126 -7.6654 2.00000
127 -7.6443 2.00000
128 -7.5761 2.00000
129 -7.5653 2.00000
130 -7.5315 2.00000
131 -7.4811 2.00000
132 -7.4591 2.00000
133 -7.4253 2.00000
134 -7.3775 2.00000
135 -7.3258 2.00000
136 -7.2758 2.00000
137 -7.1961 2.00000
138 -7.1286 2.00000
139 -6.9152 2.00000
140 -6.7926 2.00000
141 -6.6650 2.00000
142 -6.5719 2.00000
143 -6.1980 2.00000
144 -5.9403 2.00000
145 -5.8540 2.00000
146 -5.7681 2.00000
147 -5.7516 2.00000
148 -5.6867 2.00000
149 -5.6686 2.00000
150 -5.6315 2.00000
151 -5.5720 2.00000
152 -5.5607 2.00000
153 -5.5211 2.00000
154 -5.4701 2.00000
155 -5.4530 2.00000
156 -5.4220 2.00000
157 -5.4140 2.00000
158 -5.4078 2.00000
159 -5.3874 2.00000
160 -5.3527 2.00000
161 -5.3471 2.00000
162 -5.3256 2.00000
163 -5.2903 2.00000
164 -5.2607 2.00000
165 -5.2269 2.00000
166 -5.2039 2.00000
167 -5.1762 2.00000
168 -5.0767 2.00000
169 -5.0569 2.00000
170 -5.0463 2.00000
171 -5.0292 2.00000
172 -5.0001 2.00000
173 -4.9809 2.00000
174 -4.9525 2.00000
175 -4.9352 2.00000
176 -4.9171 2.00000
177 -4.8799 2.00000
178 -4.8643 2.00000
179 -4.8292 2.00000
180 -4.8087 2.00000
181 -4.7916 2.00000
182 -4.7657 2.00000
183 -4.7548 2.00000
184 -4.7503 2.00000
185 -4.7013 2.00000
186 -4.6775 2.00000
187 -4.6663 2.00000
188 -4.6541 2.00000
189 -4.6182 2.00000
190 -4.6081 2.00000
191 -4.5973 2.00000
192 -4.5712 2.00000
193 -4.5418 2.00000
194 -4.5265 2.00000
195 -4.5032 2.00000
196 -4.4854 2.00000
197 -4.4422 2.00000
198 -4.4081 2.00000
199 -4.3873 2.00000
200 -4.3628 2.00000
201 -4.3554 2.00000
202 -4.3220 2.00000
203 -4.2907 2.00000
204 -4.2712 2.00000
205 -4.2449 2.00000
206 -4.2358 2.00000
207 -4.2092 2.00000
208 -4.1909 2.00000
209 -4.1756 2.00000
210 -4.1570 2.00000
211 -4.1302 2.00000
212 -4.1011 2.00000
213 -4.0887 2.00000
214 -4.0108 2.00000
215 -3.9887 2.00000
216 -3.9673 2.00000
217 -3.9413 2.00000
218 -3.9095 2.00000
219 -3.8926 2.00000
220 -3.8864 2.00000
221 -3.8616 2.00000
222 -3.8529 2.00000
223 -3.8019 2.00000
224 -3.7788 2.00000
225 -3.7621 2.00000
226 -3.7488 2.00000
227 -3.7280 2.00000
228 -3.7136 2.00000
229 -3.6974 2.00000
230 -3.6771 2.00000
231 -3.6699 2.00000
232 -3.6419 2.00000
233 -3.6166 2.00000
234 -3.6054 2.00000
235 -3.5686 2.00000
236 -3.5309 2.00000
237 -3.5293 2.00000
238 -3.5060 2.00000
239 -3.4841 2.00000
240 -3.4746 2.00000
241 -3.4536 2.00000
242 -3.4001 2.00000
243 -3.3976 2.00000
244 -3.3539 2.00000
245 -3.3364 2.00000
246 -3.3180 2.00000
247 -3.3032 2.00000
248 -3.2835 2.00000
249 -3.2469 2.00000
250 -3.2265 2.00000
251 -3.2098 2.00000
252 -3.1931 2.00000
253 -3.1873 2.00000
254 -3.1322 2.00000
255 -3.1278 2.00000
256 -3.1059 2.00000
257 -3.0921 2.00000
258 -3.0772 2.00000
259 -3.0595 2.00000
260 -3.0374 2.00000
261 -3.0198 2.00000
262 -2.9948 2.00000
263 -2.9776 2.00000
264 -2.9631 2.00000
265 -2.9522 2.00000
266 -2.8678 2.00000
267 -2.8366 2.00000
268 -2.8230 2.00000
269 -2.7946 2.00000
270 -2.7339 2.00000
271 -2.6855 2.00000
272 -2.6419 2.00000
273 -2.5785 2.00000
274 -2.5687 2.00000
275 -2.5120 2.00000
276 -2.4867 2.00000
277 -2.4383 2.00000
278 -2.4121 2.00000
279 -0.8860 2.06744
280 -0.7619 1.93295
281 2.3291 -0.00000
282 3.0614 -0.00000
283 3.1353 -0.00000
284 3.3498 -0.00000
285 3.7253 -0.00000
286 4.3674 -0.00000
287 4.4225 -0.00000
288 4.4485 -0.00000
289 4.5254 -0.00000
290 4.5965 -0.00000
291 4.7278 0.00000
292 4.8127 0.00000
293 4.9669 0.00000
294 5.1430 0.00000
295 5.2135 0.00000
296 5.2452 0.00000
297 5.3204 0.00000
298 5.3442 0.00000
299 5.4039 0.00000
300 5.4515 0.00000
301 5.4665 0.00000
302 5.5313 0.00000
303 5.7108 0.00000
304 5.7554 0.00000
305 5.7867 0.00000
306 5.8461 0.00000
307 5.9253 0.00000
308 5.9522 0.00000
309 5.9803 0.00000
310 6.0720 0.00000
311 6.1905 0.00000
312 6.2207 0.00000
313 6.2456 0.00000
314 6.2643 0.00000
315 6.3166 0.00000
316 6.3288 0.00000
317 6.3458 0.00000
318 6.3758 0.00000
319 6.4097 0.00000
320 6.4262 0.00000
321 6.4923 0.00000
322 6.5274 0.00000
323 6.5412 0.00000
324 6.5844 0.00000
325 6.6230 0.00000
326 6.6480 0.00000
327 6.6726 0.00000
328 6.6876 0.00000
329 6.7566 0.00000
330 6.7957 0.00000
331 6.8104 0.00000
332 6.8217 0.00000
333 6.8719 0.00000
334 6.8839 0.00000
335 6.9100 0.00000
336 6.9283 0.00000
337 6.9433 0.00000
338 6.9691 0.00000
339 7.0357 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.3899 2.00000
2 -21.8972 2.00000
3 -21.7704 2.00000
4 -21.7288 2.00000
5 -21.6599 2.00000
6 -21.5530 2.00000
7 -21.5405 2.00000
8 -21.4764 2.00000
9 -21.3926 2.00000
10 -21.3398 2.00000
11 -21.3112 2.00000
12 -21.2993 2.00000
13 -21.2756 2.00000
14 -21.2686 2.00000
15 -21.2484 2.00000
16 -21.2120 2.00000
17 -21.1924 2.00000
18 -21.0014 2.00000
19 -20.9387 2.00000
20 -20.9012 2.00000
21 -20.8365 2.00000
22 -20.8211 2.00000
23 -20.7937 2.00000
24 -20.6978 2.00000
25 -20.6441 2.00000
26 -20.6354 2.00000
27 -20.6024 2.00000
28 -20.5672 2.00000
29 -20.5336 2.00000
30 -20.5012 2.00000
31 -20.4318 2.00000
32 -20.3745 2.00000
33 -20.3436 2.00000
34 -20.2988 2.00000
35 -20.2868 2.00000
36 -20.2678 2.00000
37 -20.2471 2.00000
38 -20.2119 2.00000
39 -20.2089 2.00000
40 -20.1556 2.00000
41 -20.1143 2.00000
42 -20.0793 2.00000
43 -20.0211 2.00000
44 -20.0000 2.00000
45 -19.9706 2.00000
46 -19.9555 2.00000
47 -19.9401 2.00000
48 -19.9365 2.00000
49 -19.9035 2.00000
50 -19.8872 2.00000
51 -19.8738 2.00000
52 -19.8540 2.00000
53 -19.8430 2.00000
54 -19.8193 2.00000
55 -19.8006 2.00000
56 -19.7843 2.00000
57 -19.7661 2.00000
58 -19.7549 2.00000
59 -19.7409 2.00000
60 -19.7292 2.00000
61 -19.7155 2.00000
62 -19.6859 2.00000
63 -19.6815 2.00000
64 -19.6637 2.00000
65 -19.6065 2.00000
66 -19.5879 2.00000
67 -19.5655 2.00000
68 -19.4760 2.00000
69 -18.7713 2.00000
70 -16.9413 2.00000
71 -11.4679 2.00000
72 -11.3342 2.00000
73 -11.2455 2.00000
74 -11.1246 2.00000
75 -10.9592 2.00000
76 -10.8777 2.00000
77 -10.6675 2.00000
78 -10.6214 2.00000
79 -10.5866 2.00000
80 -10.5094 2.00000
81 -10.4968 2.00000
82 -10.4368 2.00000
83 -10.4300 2.00000
84 -10.3220 2.00000
85 -10.0403 2.00000
86 -9.9314 2.00000
87 -9.8536 2.00000
88 -9.7090 2.00000
89 -9.5630 2.00000
90 -9.2436 2.00000
91 -9.2337 2.00000
92 -9.1992 2.00000
93 -9.1835 2.00000
94 -9.1398 2.00000
95 -9.1072 2.00000
96 -9.0755 2.00000
97 -9.0320 2.00000
98 -8.8822 2.00000
99 -8.7906 2.00000
100 -8.7575 2.00000
101 -8.6984 2.00000
102 -8.6587 2.00000
103 -8.5761 2.00000
104 -8.5053 2.00000
105 -8.4152 2.00000
106 -8.3291 2.00000
107 -8.2150 2.00000
108 -8.1572 2.00000
109 -8.1187 2.00000
110 -8.0702 2.00000
111 -8.0498 2.00000
112 -8.0369 2.00000
113 -8.0059 2.00000
114 -7.9726 2.00000
115 -7.9305 2.00000
116 -7.9170 2.00000
117 -7.9067 2.00000
118 -7.8749 2.00000
119 -7.8660 2.00000
120 -7.8621 2.00000
121 -7.7935 2.00000
122 -7.7646 2.00000
123 -7.7298 2.00000
124 -7.7162 2.00000
125 -7.7013 2.00000
126 -7.6605 2.00000
127 -7.6547 2.00000
128 -7.6262 2.00000
129 -7.5785 2.00000
130 -7.5368 2.00000
131 -7.4907 2.00000
132 -7.4517 2.00000
133 -7.4346 2.00000
134 -7.3998 2.00000
135 -7.3894 2.00000
136 -7.3324 2.00000
137 -7.1665 2.00000
138 -7.1070 2.00000
139 -6.9088 2.00000
140 -6.7968 2.00000
141 -6.6617 2.00000
142 -6.6115 2.00000
143 -6.1188 2.00000
144 -5.9750 2.00000
145 -5.8573 2.00000
146 -5.7532 2.00000
147 -5.7414 2.00000
148 -5.7175 2.00000
149 -5.7052 2.00000
150 -5.6185 2.00000
151 -5.5825 2.00000
152 -5.5576 2.00000
153 -5.5183 2.00000
154 -5.4880 2.00000
155 -5.4673 2.00000
156 -5.4174 2.00000
157 -5.3631 2.00000
158 -5.3308 2.00000
159 -5.3264 2.00000
160 -5.3109 2.00000
161 -5.3019 2.00000
162 -5.2683 2.00000
163 -5.2434 2.00000
164 -5.2152 2.00000
165 -5.2005 2.00000
166 -5.1941 2.00000
167 -5.1545 2.00000
168 -5.1476 2.00000
169 -5.1037 2.00000
170 -5.0896 2.00000
171 -5.0662 2.00000
172 -5.0525 2.00000
173 -5.0205 2.00000
174 -4.9963 2.00000
175 -4.9741 2.00000
176 -4.9626 2.00000
177 -4.9383 2.00000
178 -4.8957 2.00000
179 -4.8757 2.00000
180 -4.8125 2.00000
181 -4.7979 2.00000
182 -4.7948 2.00000
183 -4.7443 2.00000
184 -4.7298 2.00000
185 -4.7077 2.00000
186 -4.6678 2.00000
187 -4.6609 2.00000
188 -4.6271 2.00000
189 -4.6194 2.00000
190 -4.5874 2.00000
191 -4.5606 2.00000
192 -4.5459 2.00000
193 -4.5176 2.00000
194 -4.4905 2.00000
195 -4.4649 2.00000
196 -4.4575 2.00000
197 -4.4293 2.00000
198 -4.4086 2.00000
199 -4.3790 2.00000
200 -4.3560 2.00000
201 -4.3350 2.00000
202 -4.3145 2.00000
203 -4.2800 2.00000
204 -4.2442 2.00000
205 -4.2310 2.00000
206 -4.2096 2.00000
207 -4.2018 2.00000
208 -4.1750 2.00000
209 -4.1458 2.00000
210 -4.1269 2.00000
211 -4.0986 2.00000
212 -4.0804 2.00000
213 -4.0589 2.00000
214 -4.0550 2.00000
215 -4.0190 2.00000
216 -4.0061 2.00000
217 -3.9477 2.00000
218 -3.9247 2.00000
219 -3.8988 2.00000
220 -3.8710 2.00000
221 -3.8587 2.00000
222 -3.8435 2.00000
223 -3.8359 2.00000
224 -3.8214 2.00000
225 -3.8164 2.00000
226 -3.7769 2.00000
227 -3.7566 2.00000
228 -3.7250 2.00000
229 -3.7223 2.00000
230 -3.7092 2.00000
231 -3.6822 2.00000
232 -3.6520 2.00000
233 -3.6377 2.00000
234 -3.6206 2.00000
235 -3.6005 2.00000
236 -3.5670 2.00000
237 -3.5486 2.00000
238 -3.5256 2.00000
239 -3.5133 2.00000
240 -3.4689 2.00000
241 -3.4483 2.00000
242 -3.3834 2.00000
243 -3.3537 2.00000
244 -3.3249 2.00000
245 -3.3050 2.00000
246 -3.2965 2.00000
247 -3.2904 2.00000
248 -3.2820 2.00000
249 -3.2604 2.00000
250 -3.2237 2.00000
251 -3.1875 2.00000
252 -3.1726 2.00000
253 -3.1365 2.00000
254 -3.1230 2.00000
255 -3.1175 2.00000
256 -3.1098 2.00000
257 -3.0924 2.00000
258 -3.0700 2.00000
259 -3.0579 2.00000
260 -3.0373 2.00000
261 -3.0093 2.00000
262 -2.9802 2.00000
263 -2.9724 2.00000
264 -2.9603 2.00000
265 -2.9297 2.00000
266 -2.9062 2.00000
267 -2.8592 2.00000
268 -2.8537 2.00000
269 -2.7865 2.00000
270 -2.7343 2.00000
271 -2.6510 2.00000
272 -2.6468 2.00000
273 -2.5944 2.00000
274 -2.5770 2.00000
275 -2.5315 2.00000
276 -2.4923 2.00000
277 -2.4802 2.00000
278 -2.4135 2.00000
279 -0.8857 2.06752
280 -0.7612 1.93076
281 2.5820 -0.00000
282 3.0010 -0.00000
283 3.3498 -0.00000
284 3.5987 -0.00000
285 3.6412 -0.00000
286 3.9105 -0.00000
287 4.1196 -0.00000
288 4.3109 -0.00000
289 4.5990 -0.00000
290 4.7024 -0.00000
291 4.7276 0.00000
292 4.7845 0.00000
293 4.8020 0.00000
294 4.9582 0.00000
295 5.0247 0.00000
296 5.1754 0.00000
297 5.3337 0.00000
298 5.4692 0.00000
299 5.5431 0.00000
300 5.5719 0.00000
301 5.6417 0.00000
302 5.6729 0.00000
303 5.7241 0.00000
304 5.7427 0.00000
305 5.7810 0.00000
306 5.8736 0.00000
307 5.9187 0.00000
308 5.9640 0.00000
309 6.0106 0.00000
310 6.1109 0.00000
311 6.1305 0.00000
312 6.1409 0.00000
313 6.2094 0.00000
314 6.2817 0.00000
315 6.3250 0.00000
316 6.3361 0.00000
317 6.3961 0.00000
318 6.4170 0.00000
319 6.4458 0.00000
320 6.4588 0.00000
321 6.5432 0.00000
322 6.5610 0.00000
323 6.5789 0.00000
324 6.6128 0.00000
325 6.6626 0.00000
326 6.6907 0.00000
327 6.7340 0.00000
328 6.7549 0.00000
329 6.7682 0.00000
330 6.7874 0.00000
331 6.8119 0.00000
332 6.8523 0.00000
333 6.8561 0.00000
334 6.8950 0.00000
335 6.9217 0.00000
336 6.9552 0.00000
337 6.9738 0.00000
338 6.9804 0.00000
339 7.0116 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.3919 2.00000
2 -21.8580 2.00000
3 -21.8172 2.00000
4 -21.7225 2.00000
5 -21.6868 2.00000
6 -21.5498 2.00000
7 -21.5241 2.00000
8 -21.4349 2.00000
9 -21.3756 2.00000
10 -21.3454 2.00000
11 -21.3271 2.00000
12 -21.2874 2.00000
13 -21.2706 2.00000
14 -21.2515 2.00000
15 -21.2406 2.00000
16 -21.2261 2.00000
17 -21.1892 2.00000
18 -21.0604 2.00000
19 -21.0254 2.00000
20 -20.9248 2.00000
21 -20.8500 2.00000
22 -20.7638 2.00000
23 -20.7297 2.00000
24 -20.7026 2.00000
25 -20.6418 2.00000
26 -20.6349 2.00000
27 -20.5731 2.00000
28 -20.5548 2.00000
29 -20.5237 2.00000
30 -20.5103 2.00000
31 -20.4704 2.00000
32 -20.4136 2.00000
33 -20.3451 2.00000
34 -20.3105 2.00000
35 -20.2906 2.00000
36 -20.2471 2.00000
37 -20.2270 2.00000
38 -20.2233 2.00000
39 -20.1899 2.00000
40 -20.1617 2.00000
41 -20.1071 2.00000
42 -20.0770 2.00000
43 -20.0334 2.00000
44 -20.0041 2.00000
45 -19.9851 2.00000
46 -19.9461 2.00000
47 -19.9259 2.00000
48 -19.9015 2.00000
49 -19.8904 2.00000
50 -19.8691 2.00000
51 -19.8628 2.00000
52 -19.8411 2.00000
53 -19.8354 2.00000
54 -19.8224 2.00000
55 -19.8059 2.00000
56 -19.7784 2.00000
57 -19.7758 2.00000
58 -19.7634 2.00000
59 -19.7344 2.00000
60 -19.7239 2.00000
61 -19.6912 2.00000
62 -19.6849 2.00000
63 -19.6721 2.00000
64 -19.6633 2.00000
65 -19.6433 2.00000
66 -19.6379 2.00000
67 -19.6090 2.00000
68 -19.4596 2.00000
69 -18.7676 2.00000
70 -16.9413 2.00000
71 -11.5122 2.00000
72 -11.3940 2.00000
73 -11.2494 2.00000
74 -11.0151 2.00000
75 -10.9463 2.00000
76 -10.8587 2.00000
77 -10.7044 2.00000
78 -10.6076 2.00000
79 -10.5583 2.00000
80 -10.5027 2.00000
81 -10.4875 2.00000
82 -10.4731 2.00000
83 -10.4329 2.00000
84 -10.2985 2.00000
85 -9.9598 2.00000
86 -9.9319 2.00000
87 -9.9086 2.00000
88 -9.8354 2.00000
89 -9.3505 2.00000
90 -9.3349 2.00000
91 -9.2842 2.00000
92 -9.2168 2.00000
93 -9.1764 2.00000
94 -9.1204 2.00000
95 -9.1078 2.00000
96 -9.0907 2.00000
97 -9.0502 2.00000
98 -8.8572 2.00000
99 -8.7480 2.00000
100 -8.7215 2.00000
101 -8.5968 2.00000
102 -8.5333 2.00000
103 -8.4510 2.00000
104 -8.4365 2.00000
105 -8.4344 2.00000
106 -8.4065 2.00000
107 -8.3509 2.00000
108 -8.3133 2.00000
109 -8.2813 2.00000
110 -8.1372 2.00000
111 -8.1069 2.00000
112 -8.0855 2.00000
113 -8.0549 2.00000
114 -7.9935 2.00000
115 -7.9315 2.00000
116 -7.9080 2.00000
117 -7.8911 2.00000
118 -7.8395 2.00000
119 -7.8305 2.00000
120 -7.7972 2.00000
121 -7.7898 2.00000
122 -7.7452 2.00000
123 -7.7425 2.00000
124 -7.6988 2.00000
125 -7.6848 2.00000
126 -7.6747 2.00000
127 -7.6445 2.00000
128 -7.6129 2.00000
129 -7.5679 2.00000
130 -7.5641 2.00000
131 -7.5136 2.00000
132 -7.4925 2.00000
133 -7.4317 2.00000
134 -7.3825 2.00000
135 -7.3529 2.00000
136 -7.3350 2.00000
137 -7.1783 2.00000
138 -7.1245 2.00000
139 -6.9051 2.00000
140 -6.7949 2.00000
141 -6.6858 2.00000
142 -6.5623 2.00000
143 -6.1519 2.00000
144 -5.9573 2.00000
145 -5.8963 2.00000
146 -5.7866 2.00000
147 -5.6780 2.00000
148 -5.6062 2.00000
149 -5.6025 2.00000
150 -5.5637 2.00000
151 -5.5565 2.00000
152 -5.5438 2.00000
153 -5.5179 2.00000
154 -5.5057 2.00000
155 -5.4726 2.00000
156 -5.4418 2.00000
157 -5.4324 2.00000
158 -5.3942 2.00000
159 -5.3755 2.00000
160 -5.3500 2.00000
161 -5.3067 2.00000
162 -5.2849 2.00000
163 -5.2669 2.00000
164 -5.2006 2.00000
165 -5.1596 2.00000
166 -5.1452 2.00000
167 -5.1354 2.00000
168 -5.1148 2.00000
169 -5.0847 2.00000
170 -5.0826 2.00000
171 -5.0497 2.00000
172 -5.0322 2.00000
173 -4.9989 2.00000
174 -4.9847 2.00000
175 -4.9403 2.00000
176 -4.9283 2.00000
177 -4.9012 2.00000
178 -4.8745 2.00000
179 -4.8572 2.00000
180 -4.8143 2.00000
181 -4.7899 2.00000
182 -4.7771 2.00000
183 -4.7624 2.00000
184 -4.7528 2.00000
185 -4.7236 2.00000
186 -4.7059 2.00000
187 -4.6766 2.00000
188 -4.6631 2.00000
189 -4.6337 2.00000
190 -4.6216 2.00000
191 -4.5764 2.00000
192 -4.5689 2.00000
193 -4.5403 2.00000
194 -4.5145 2.00000
195 -4.4848 2.00000
196 -4.4527 2.00000
197 -4.4447 2.00000
198 -4.4254 2.00000
199 -4.3913 2.00000
200 -4.3483 2.00000
201 -4.3349 2.00000
202 -4.2992 2.00000
203 -4.2590 2.00000
204 -4.2366 2.00000
205 -4.2269 2.00000
206 -4.2024 2.00000
207 -4.1695 2.00000
208 -4.1691 2.00000
209 -4.1443 2.00000
210 -4.1110 2.00000
211 -4.0976 2.00000
212 -4.0834 2.00000
213 -4.0522 2.00000
214 -4.0395 2.00000
215 -4.0126 2.00000
216 -4.0010 2.00000
217 -3.9873 2.00000
218 -3.9580 2.00000
219 -3.9421 2.00000
220 -3.9118 2.00000
221 -3.9034 2.00000
222 -3.8905 2.00000
223 -3.8701 2.00000
224 -3.8347 2.00000
225 -3.7796 2.00000
226 -3.7536 2.00000
227 -3.7347 2.00000
228 -3.7152 2.00000
229 -3.6865 2.00000
230 -3.6827 2.00000
231 -3.6673 2.00000
232 -3.6481 2.00000
233 -3.6233 2.00000
234 -3.5992 2.00000
235 -3.5649 2.00000
236 -3.5632 2.00000
237 -3.5186 2.00000
238 -3.4834 2.00000
239 -3.4544 2.00000
240 -3.4266 2.00000
241 -3.4025 2.00000
242 -3.3904 2.00000
243 -3.3728 2.00000
244 -3.3593 2.00000
245 -3.3472 2.00000
246 -3.2834 2.00000
247 -3.2777 2.00000
248 -3.2665 2.00000
249 -3.2512 2.00000
250 -3.2320 2.00000
251 -3.2217 2.00000
252 -3.2099 2.00000
253 -3.1953 2.00000
254 -3.1398 2.00000
255 -3.1303 2.00000
256 -3.1237 2.00000
257 -3.0973 2.00000
258 -3.0872 2.00000
259 -3.0644 2.00000
260 -3.0540 2.00000
261 -3.0202 2.00000
262 -2.9977 2.00000
263 -2.9740 2.00000
264 -2.9500 2.00000
265 -2.9148 2.00000
266 -2.9064 2.00000
267 -2.8548 2.00000
268 -2.8412 2.00000
269 -2.8134 2.00000
270 -2.7167 2.00000
271 -2.6642 2.00000
272 -2.6324 2.00000
273 -2.6271 2.00000
274 -2.5730 2.00000
275 -2.4965 2.00000
276 -2.4922 2.00000
277 -2.4605 2.00000
278 -2.4457 2.00000
279 -0.8858 2.06748
280 -0.7623 1.93421
281 2.5695 -0.00000
282 3.0819 -0.00000
283 3.3473 -0.00000
284 3.5966 -0.00000
285 3.6293 -0.00000
286 3.7661 -0.00000
287 4.1122 -0.00000
288 4.2097 -0.00000
289 4.5920 -0.00000
290 4.7107 0.00000
291 4.7559 0.00000
292 4.7733 0.00000
293 4.8239 0.00000
294 5.0583 0.00000
295 5.1349 0.00000
296 5.2931 0.00000
297 5.3433 0.00000
298 5.4447 0.00000
299 5.5070 0.00000
300 5.5528 0.00000
301 5.5926 0.00000
302 5.6439 0.00000
303 5.6788 0.00000
304 5.6959 0.00000
305 5.8086 0.00000
306 5.8823 0.00000
307 5.9061 0.00000
308 5.9430 0.00000
309 5.9802 0.00000
310 6.0549 0.00000
311 6.0945 0.00000
312 6.1402 0.00000
313 6.2260 0.00000
314 6.2445 0.00000
315 6.3309 0.00000
316 6.4005 0.00000
317 6.4117 0.00000
318 6.4524 0.00000
319 6.4627 0.00000
320 6.4965 0.00000
321 6.5199 0.00000
322 6.5293 0.00000
323 6.5589 0.00000
324 6.6239 0.00000
325 6.6474 0.00000
326 6.6627 0.00000
327 6.6852 0.00000
328 6.7533 0.00000
329 6.7730 0.00000
330 6.8025 0.00000
331 6.8076 0.00000
332 6.8447 0.00000
333 6.8721 0.00000
334 6.8941 0.00000
335 6.9612 0.00000
336 6.9752 0.00000
337 7.0383 0.00000
338 7.0599 0.00000
339 7.0743 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.3774 2.00000
2 -21.8799 2.00000
3 -21.8210 2.00000
4 -21.6740 2.00000
5 -21.6158 2.00000
6 -21.5879 2.00000
7 -21.5264 2.00000
8 -21.4713 2.00000
9 -21.4547 2.00000
10 -21.4273 2.00000
11 -21.3686 2.00000
12 -21.3217 2.00000
13 -21.2856 2.00000
14 -21.2454 2.00000
15 -21.1917 2.00000
16 -21.1550 2.00000
17 -21.0939 2.00000
18 -21.0560 2.00000
19 -21.0070 2.00000
20 -20.9437 2.00000
21 -20.8831 2.00000
22 -20.8351 2.00000
23 -20.7655 2.00000
24 -20.7026 2.00000
25 -20.6801 2.00000
26 -20.6118 2.00000
27 -20.5766 2.00000
28 -20.5276 2.00000
29 -20.4796 2.00000
30 -20.4381 2.00000
31 -20.4226 2.00000
32 -20.3775 2.00000
33 -20.3526 2.00000
34 -20.3278 2.00000
35 -20.2728 2.00000
36 -20.2496 2.00000
37 -20.2136 2.00000
38 -20.1745 2.00000
39 -20.1466 2.00000
40 -20.1017 2.00000
41 -20.0956 2.00000
42 -20.0840 2.00000
43 -20.0677 2.00000
44 -20.0346 2.00000
45 -19.9938 2.00000
46 -19.9699 2.00000
47 -19.9362 2.00000
48 -19.9296 2.00000
49 -19.9023 2.00000
50 -19.8903 2.00000
51 -19.8584 2.00000
52 -19.8455 2.00000
53 -19.8405 2.00000
54 -19.8232 2.00000
55 -19.8153 2.00000
56 -19.7814 2.00000
57 -19.7691 2.00000
58 -19.7574 2.00000
59 -19.7385 2.00000
60 -19.7350 2.00000
61 -19.7296 2.00000
62 -19.7132 2.00000
63 -19.6851 2.00000
64 -19.6556 2.00000
65 -19.6368 2.00000
66 -19.6295 2.00000
67 -19.6062 2.00000
68 -19.4592 2.00000
69 -18.7707 2.00000
70 -16.9413 2.00000
71 -11.4030 2.00000
72 -11.1736 2.00000
73 -11.1184 2.00000
74 -11.0933 2.00000
75 -11.0323 2.00000
76 -10.8856 2.00000
77 -10.8429 2.00000
78 -10.8101 2.00000
79 -10.6987 2.00000
80 -10.6837 2.00000
81 -10.4883 2.00000
82 -10.3543 2.00000
83 -10.2875 2.00000
84 -10.2333 2.00000
85 -9.9709 2.00000
86 -9.9516 2.00000
87 -9.7861 2.00000
88 -9.7053 2.00000
89 -9.5213 2.00000
90 -9.4406 2.00000
91 -9.3499 2.00000
92 -9.2503 2.00000
93 -9.2095 2.00000
94 -9.0664 2.00000
95 -9.0565 2.00000
96 -8.9115 2.00000
97 -8.8501 2.00000
98 -8.7959 2.00000
99 -8.7600 2.00000
100 -8.7067 2.00000
101 -8.6780 2.00000
102 -8.6692 2.00000
103 -8.6047 2.00000
104 -8.4705 2.00000
105 -8.4457 2.00000
106 -8.4378 2.00000
107 -8.3678 2.00000
108 -8.3354 2.00000
109 -8.2357 2.00000
110 -8.1462 2.00000
111 -8.1012 2.00000
112 -7.9794 2.00000
113 -7.9732 2.00000
114 -7.9590 2.00000
115 -7.9203 2.00000
116 -7.8837 2.00000
117 -7.8725 2.00000
118 -7.8563 2.00000
119 -7.8311 2.00000
120 -7.8145 2.00000
121 -7.7934 2.00000
122 -7.7681 2.00000
123 -7.7560 2.00000
124 -7.7349 2.00000
125 -7.6853 2.00000
126 -7.6644 2.00000
127 -7.6347 2.00000
128 -7.6221 2.00000
129 -7.5968 2.00000
130 -7.5718 2.00000
131 -7.5067 2.00000
132 -7.4974 2.00000
133 -7.4404 2.00000
134 -7.4050 2.00000
135 -7.3851 2.00000
136 -7.3736 2.00000
137 -7.1382 2.00000
138 -7.1032 2.00000
139 -6.9034 2.00000
140 -6.7923 2.00000
141 -6.6997 2.00000
142 -6.6094 2.00000
143 -6.0673 2.00000
144 -5.9669 2.00000
145 -5.8590 2.00000
146 -5.7756 2.00000
147 -5.6901 2.00000
148 -5.6539 2.00000
149 -5.6266 2.00000
150 -5.6068 2.00000
151 -5.5655 2.00000
152 -5.5156 2.00000
153 -5.5095 2.00000
154 -5.4775 2.00000
155 -5.4621 2.00000
156 -5.4121 2.00000
157 -5.3758 2.00000
158 -5.3680 2.00000
159 -5.3511 2.00000
160 -5.3109 2.00000
161 -5.3030 2.00000
162 -5.2637 2.00000
163 -5.2425 2.00000
164 -5.2224 2.00000
165 -5.1876 2.00000
166 -5.1804 2.00000
167 -5.1629 2.00000
168 -5.1431 2.00000
169 -5.1027 2.00000
170 -5.0911 2.00000
171 -5.0822 2.00000
172 -5.0533 2.00000
173 -5.0201 2.00000
174 -4.9797 2.00000
175 -4.9360 2.00000
176 -4.9172 2.00000
177 -4.8956 2.00000
178 -4.8658 2.00000
179 -4.8419 2.00000
180 -4.8389 2.00000
181 -4.8031 2.00000
182 -4.7810 2.00000
183 -4.7720 2.00000
184 -4.7523 2.00000
185 -4.7415 2.00000
186 -4.7196 2.00000
187 -4.6984 2.00000
188 -4.6844 2.00000
189 -4.6408 2.00000
190 -4.6222 2.00000
191 -4.5930 2.00000
192 -4.5539 2.00000
193 -4.5140 2.00000
194 -4.4705 2.00000
195 -4.4570 2.00000
196 -4.4433 2.00000
197 -4.3940 2.00000
198 -4.3696 2.00000
199 -4.3470 2.00000
200 -4.3333 2.00000
201 -4.3079 2.00000
202 -4.2770 2.00000
203 -4.2471 2.00000
204 -4.2284 2.00000
205 -4.2131 2.00000
206 -4.1964 2.00000
207 -4.1864 2.00000
208 -4.1684 2.00000
209 -4.1602 2.00000
210 -4.1248 2.00000
211 -4.1108 2.00000
212 -4.0797 2.00000
213 -4.0613 2.00000
214 -4.0446 2.00000
215 -4.0072 2.00000
216 -3.9914 2.00000
217 -3.9667 2.00000
218 -3.9531 2.00000
219 -3.9145 2.00000
220 -3.9022 2.00000
221 -3.8767 2.00000
222 -3.8573 2.00000
223 -3.8527 2.00000
224 -3.8245 2.00000
225 -3.8179 2.00000
226 -3.7931 2.00000
227 -3.7809 2.00000
228 -3.7541 2.00000
229 -3.7474 2.00000
230 -3.7222 2.00000
231 -3.7009 2.00000
232 -3.6735 2.00000
233 -3.6429 2.00000
234 -3.6295 2.00000
235 -3.5863 2.00000
236 -3.5616 2.00000
237 -3.5399 2.00000
238 -3.5115 2.00000
239 -3.4853 2.00000
240 -3.4740 2.00000
241 -3.4465 2.00000
242 -3.4076 2.00000
243 -3.3588 2.00000
244 -3.3482 2.00000
245 -3.3294 2.00000
246 -3.2916 2.00000
247 -3.2686 2.00000
248 -3.2198 2.00000
249 -3.2082 2.00000
250 -3.2002 2.00000
251 -3.1889 2.00000
252 -3.1697 2.00000
253 -3.1460 2.00000
254 -3.1273 2.00000
255 -3.1195 2.00000
256 -3.1060 2.00000
257 -3.0791 2.00000
258 -3.0660 2.00000
259 -3.0564 2.00000
260 -3.0386 2.00000
261 -3.0272 2.00000
262 -3.0126 2.00000
263 -2.9755 2.00000
264 -2.9395 2.00000
265 -2.9315 2.00000
266 -2.8845 2.00000
267 -2.8698 2.00000
268 -2.8582 2.00000
269 -2.8440 2.00000
270 -2.7412 2.00000
271 -2.7029 2.00000
272 -2.5904 2.00000
273 -2.5782 2.00000
274 -2.5727 2.00000
275 -2.5504 2.00000
276 -2.5143 2.00000
277 -2.4943 2.00000
278 -2.4528 2.00000
279 -0.8857 2.06751
280 -0.7616 1.93212
281 2.7004 -0.00000
282 3.2472 -0.00000
283 3.3521 -0.00000
284 3.6521 -0.00000
285 4.0067 -0.00000
286 4.0340 -0.00000
287 4.0537 -0.00000
288 4.0990 -0.00000
289 4.2599 -0.00000
290 4.4539 -0.00000
291 4.4854 -0.00000
292 4.6450 -0.00000
293 4.7193 0.00000
294 4.8400 0.00000
295 4.9723 0.00000
296 5.1131 0.00000
297 5.1923 0.00000
298 5.2914 0.00000
299 5.3984 0.00000
300 5.5311 0.00000
301 5.6008 0.00000
302 5.6307 0.00000
303 5.6621 0.00000
304 5.7880 0.00000
305 5.9170 0.00000
306 5.9677 0.00000
307 6.0087 0.00000
308 6.0839 0.00000
309 6.1190 0.00000
310 6.2165 0.00000
311 6.2424 0.00000
312 6.3178 0.00000
313 6.3306 0.00000
314 6.3676 0.00000
315 6.3973 0.00000
316 6.4146 0.00000
317 6.4627 0.00000
318 6.4904 0.00000
319 6.5306 0.00000
320 6.5465 0.00000
321 6.5795 0.00000
322 6.5943 0.00000
323 6.6262 0.00000
324 6.6663 0.00000
325 6.7026 0.00000
326 6.7254 0.00000
327 6.7441 0.00000
328 6.7966 0.00000
329 6.8109 0.00000
330 6.8326 0.00000
331 6.8670 0.00000
332 6.8876 0.00000
333 6.8980 0.00000
334 6.9130 0.00000
335 6.9486 0.00000
336 6.9811 0.00000
337 6.9939 0.00000
338 7.0222 0.00000
339 7.0535 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
19.204 26.798 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.798 37.401 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.986
-0.004 -0.005 7.987 -0.000 0.000 14.905 -0.001 0.000
-0.001 -0.002 -0.000 7.986 -0.000 -0.001 14.904 -0.001
-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.904
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 57524.20542 57593.75372-69175.96138 -5.67650 340.84547 -128.50421
Hartree 67536.94664 67285.53579-56922.20899 24.79582 399.15433 -90.75566
E(xc) -2608.85645 -2607.43789 -2608.87268 0.54865 -0.21881 -0.15146
Local ************************118191.01042 -3.67634 -762.39550 191.44548
n-local -798.36729 -790.23303 -776.99082 -9.48832 -5.71331 1.05632
augment 335.34114 331.06540 329.74868 0.56216 2.07332 1.38448
Kinetic 10525.11869 10461.70980 10435.11178 8.67300 32.57945 16.43128
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -28.2067743 -26.0148702 -44.5658082 15.7384762 6.3249513 -9.0937722
in kB -20.3156933 -18.7369926 -32.0981506 11.3355059 4.5554933 -6.5497134
external PRESSURE = -23.7169455 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 -.730E+00 -.672E-01 -.239E-04 -.910E-04 -.201E-03
0.226E+01 0.774E+01 0.231E+03 -.242E+01 -.753E+01 -.231E+03 0.857E-01 -.258E+00 -.336E+00 -.908E-05 -.363E-04 0.236E-03
0.419E+02 0.549E+02 -.458E+03 -.419E+02 -.561E+02 0.458E+03 -.255E-01 0.117E+01 0.361E+00 -.124E-05 -.173E-03 0.278E-03
0.234E+01 -.913E+01 0.508E+03 -.267E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.145E+01 0.453E-04 -.194E-03 0.280E-03
0.179E+02 -.256E+00 -.757E+02 -.151E+02 0.146E+01 0.764E+02 -.299E+01 -.729E+00 -.132E+01 -.160E-03 -.843E-04 -.432E-03
0.814E+01 0.281E+00 0.375E+03 -.796E+01 -.105E+00 -.376E+03 -.195E+00 -.159E+00 0.268E+00 -.872E-04 -.623E-04 0.531E-03
-.960E+01 0.630E+01 -.215E+03 0.321E+01 -.329E+01 0.216E+03 0.634E+01 -.313E+01 -.181E+01 0.927E-04 -.231E-03 -.243E-03
-.254E+00 0.889E-01 0.749E+02 0.139E+00 -.280E+00 -.746E+02 0.141E-01 -.227E-01 -.204E-02 0.100E-04 0.550E-04 -.156E-03
-.386E+00 0.567E+01 0.228E+03 0.263E+00 -.532E+01 -.227E+03 0.985E-01 -.352E+00 -.283E+00 -.169E-05 -.443E-05 0.275E-03
0.198E+02 -.618E+02 -.454E+03 -.198E+02 0.608E+02 0.455E+03 0.567E+00 0.919E+00 -.141E+00 0.537E-04 0.324E-03 0.762E-03
0.314E+01 -.145E+02 0.509E+03 -.338E+01 0.171E+02 -.511E+03 0.231E+00 -.262E+01 0.159E+01 0.444E-04 0.160E-03 0.999E-04
0.108E+02 0.335E+01 -.102E+03 -.101E+02 -.366E+01 0.101E+03 -.385E+00 0.184E+00 0.597E+00 -.156E-03 0.325E-04 -.235E-03
0.661E+01 -.218E+01 0.374E+03 -.655E+01 0.218E+01 -.374E+03 -.738E-01 -.222E-01 0.351E+00 -.880E-04 0.128E-03 0.474E-03
0.156E+01 0.160E+02 -.272E+03 -.848E+00 -.158E+02 0.274E+03 -.748E+00 -.150E-01 -.128E+01 -.113E-04 0.170E-03 -.104E-03
-.380E+01 -.178E+01 0.813E+02 0.386E+01 0.132E+01 -.817E+02 -.455E-01 0.419E+00 0.234E+00 0.377E-04 -.535E-04 -.114E-03
-.644E+01 0.632E+01 0.227E+03 0.644E+01 -.603E+01 -.227E+03 0.755E-01 -.315E+00 0.222E+00 0.117E-04 -.334E-04 0.244E-03
-.467E+02 0.870E+02 -.491E+03 0.437E+02 -.833E+02 0.488E+03 0.294E+01 -.367E+01 0.253E+01 -.391E-04 -.873E-04 0.230E-03
-.588E+01 -.434E+01 0.511E+03 0.549E+01 0.713E+01 -.513E+03 0.430E+00 -.281E+01 0.155E+01 0.575E-04 -.232E-03 0.407E-03
0.131E+01 -.168E+02 -.655E+02 -.208E+01 0.180E+02 0.651E+02 0.453E+00 -.328E+00 0.196E+00 0.125E-03 -.128E-03 -.410E-03
-.125E+01 0.700E+00 0.381E+03 0.129E+01 -.680E+00 -.381E+03 -.196E-01 0.332E-01 -.357E+00 0.552E-04 -.683E-04 0.510E-03
-.965E+01 -.230E+02 -.227E+03 0.124E+02 0.227E+02 0.225E+03 -.278E+01 0.213E+00 0.152E+01 -.258E-04 -.134E-03 -.157E-03
-.274E+01 -.836E+01 0.747E+02 0.256E+01 0.738E+01 -.743E+02 0.117E+00 0.909E+00 -.226E+00 0.478E-04 0.107E-03 -.188E-03
0.535E-01 0.455E+01 0.232E+03 0.322E+00 -.432E+01 -.233E+03 -.315E+00 -.197E+00 0.226E+00 -.171E-04 0.388E-05 0.276E-03
-.313E+02 -.753E+02 -.473E+03 0.280E+02 0.770E+02 0.477E+03 0.369E+01 -.171E+01 -.383E+01 0.661E-04 0.127E-03 0.492E-03
-.663E+01 -.678E+01 0.512E+03 0.610E+01 0.957E+01 -.514E+03 0.568E+00 -.279E+01 0.157E+01 0.599E-04 0.154E-03 0.285E-03
-.364E+01 0.381E+01 -.103E+03 0.247E+01 -.531E+01 0.102E+03 0.146E+01 0.842E+00 0.239E+01 0.104E-03 0.704E-04 -.274E-03
-.264E+01 -.643E+01 0.385E+03 0.243E+01 0.607E+01 -.385E+03 0.215E+00 0.366E+00 -.937E-01 0.379E-04 0.159E-03 0.509E-03
-.238E+02 0.170E+02 -.280E+03 0.212E+02 -.174E+02 0.279E+03 0.270E+01 0.461E+00 0.101E+01 -.740E-06 0.963E-04 -.121E-03
-.259E+02 0.247E+02 -.554E+03 0.298E+02 -.242E+02 0.551E+03 -.386E+01 -.505E+00 0.246E+01 -.132E-03 -.233E-04 0.589E-03
-.163E+01 0.666E+02 -.570E+03 -.994E+00 -.655E+02 0.567E+03 0.254E+01 -.167E+01 0.268E+01 0.129E-03 -.208E-03 0.539E-03
0.807E+02 -.467E+02 -.576E+03 -.697E+02 0.438E+02 0.572E+03 -.131E+02 0.405E+01 0.452E+01 -.132E-03 0.802E-04 0.830E-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 -.481E-04 -.819E-04 -.195E-03
0.519E+02 -.256E+02 -.115E+03 -.622E+02 0.378E+02 0.127E+03 0.102E+02 -.121E+02 -.130E+02 -.154E-03 -.897E-04 -.455E-03
0.108E+03 0.536E+01 0.458E+03 -.132E+03 -.707E+01 -.457E+03 0.240E+02 0.173E+01 -.315E+00 -.179E-04 -.916E-04 0.609E-03
0.852E+02 0.969E+02 -.345E+03 -.942E+02 -.107E+03 0.326E+03 0.898E+01 0.100E+02 0.189E+02 -.242E-05 -.355E-03 0.148E-04
-.379E+02 0.794E+02 0.863E+03 0.314E+02 -.108E+03 -.849E+03 0.656E+01 0.291E+02 -.145E+02 -.647E-04 -.473E-03 -.140E-03
-.623E+02 -.287E+02 0.701E+02 0.808E+02 0.383E+02 -.791E+02 -.184E+02 -.975E+01 0.884E+01 -.117E-03 -.729E-04 -.487E-03
-.858E+02 0.655E+01 0.448E+03 0.107E+03 -.912E+01 -.447E+03 -.211E+02 0.249E+01 -.129E+00 -.711E-04 -.581E-04 0.742E-03
0.181E+02 -.291E+02 -.630E+03 -.925E+01 0.170E+02 0.648E+03 -.884E+01 0.122E+02 -.173E+02 0.752E-05 0.235E-03 0.303E-03
0.167E+02 0.975E+02 0.708E+03 -.204E+02 -.120E+03 -.713E+03 0.370E+01 0.230E+02 0.430E+01 -.957E-04 -.133E-03 0.903E-03
0.623E+02 -.793E+01 -.941E+02 -.764E+02 0.495E+01 0.786E+02 0.136E+02 0.228E+01 0.167E+02 0.134E-03 -.949E-04 -.693E-03
0.167E+02 -.936E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.174E+01 -.212E+02 -.449E+01 -.129E-03 -.149E-03 0.864E-03
0.462E+02 -.847E+02 -.325E+03 -.511E+02 0.102E+03 0.341E+03 0.501E+01 -.171E+02 -.163E+02 -.109E-03 -.181E-03 -.595E-03
-.215E+02 0.975E+02 0.160E+03 0.284E+02 -.119E+03 -.151E+03 -.678E+01 0.217E+02 -.906E+01 0.553E-05 -.618E-04 -.141E-03
0.780E+02 0.872E+02 -.864E+03 -.809E+02 -.712E+02 0.895E+03 0.299E+01 -.160E+02 -.309E+02 0.193E-03 -.262E-03 0.460E-03
-.255E+02 -.455E+02 0.303E+03 0.320E+02 0.586E+02 -.314E+03 -.656E+01 -.131E+02 0.106E+02 -.375E-04 -.128E-03 0.428E-04
-.604E+02 0.113E+03 -.945E+03 0.646E+02 -.120E+03 0.967E+03 -.419E+01 0.730E+01 -.222E+02 -.106E-03 0.957E-04 0.576E-03
0.898E+02 -.467E+02 0.892E+03 -.116E+03 0.423E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.117E-03 -.233E-03 0.464E-03
0.730E+02 -.451E+02 -.683E+02 -.884E+02 0.543E+02 0.776E+02 0.151E+02 -.899E+01 -.981E+01 -.777E-04 0.637E-04 -.556E-03
0.103E+03 -.252E+00 0.456E+03 -.127E+03 -.121E+01 -.455E+03 0.241E+02 0.152E+01 -.500E+00 0.218E-04 0.866E-04 0.654E-03
-.710E+02 -.332E+01 -.437E+03 0.880E+02 -.107E+02 0.424E+03 -.170E+02 0.137E+02 0.125E+02 -.518E-04 0.435E-03 0.189E-03
-.459E+02 0.852E+02 0.860E+03 0.400E+02 -.114E+03 -.844E+03 0.583E+01 0.288E+02 -.159E+02 -.188E-04 0.432E-03 -.124E-03
-.516E+02 -.409E+02 0.596E+02 0.661E+02 0.514E+02 -.705E+02 -.146E+02 -.105E+02 0.109E+02 -.100E-03 0.911E-04 -.370E-03
-.893E+02 0.385E+01 0.447E+03 0.111E+03 -.557E+01 -.447E+03 -.219E+02 0.169E+01 -.257E+00 -.737E-04 0.555E-04 0.652E-03
-.683E+02 0.792E+02 -.702E+03 0.887E+02 -.877E+02 0.718E+03 -.203E+02 0.844E+01 -.168E+02 -.232E-04 -.186E-04 0.291E-03
0.994E+01 0.949E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.225E+01 0.232E+02 0.241E+01 -.100E-03 0.309E-03 0.863E-03
0.454E+02 0.292E+02 -.144E+03 -.569E+02 -.333E+02 0.127E+03 0.117E+02 0.421E+01 0.170E+02 0.641E-04 0.110E-03 -.402E-03
0.183E+02 -.985E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.162E+01 -.211E+02 -.382E+01 -.159E-03 0.138E-03 0.665E-03
0.568E+02 0.854E+01 -.404E+03 -.683E+02 -.640E+01 0.421E+03 0.115E+02 -.214E+01 -.171E+02 -.371E-04 0.112E-03 -.312E-03
-.357E+02 0.767E+02 0.131E+03 0.451E+02 -.958E+02 -.118E+03 -.935E+01 0.192E+02 -.133E+02 0.108E-04 0.602E-04 -.165E-03
-.411E+02 -.394E+02 0.345E+03 0.519E+02 0.499E+02 -.361E+03 -.109E+02 -.104E+02 0.158E+02 -.286E-04 -.991E-05 0.224E-03
-.104E+03 -.639E+02 -.941E+03 0.114E+03 0.709E+02 0.965E+03 -.107E+02 -.706E+01 -.233E+02 0.330E-04 0.890E-04 0.113E-02
0.685E+02 -.479E+02 0.909E+03 -.899E+02 0.413E+02 -.934E+03 0.214E+02 0.665E+01 0.248E+02 0.457E-05 -.331E-05 0.903E-04
0.534E+02 -.178E+02 -.118E+03 -.665E+02 0.315E+02 0.132E+03 0.132E+02 -.138E+02 -.144E+02 0.143E-03 -.863E-04 -.461E-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 0.142E-03 -.856E-04 0.738E-03
-.186E+02 0.110E+03 -.347E+03 0.819E+01 -.124E+03 0.328E+03 0.104E+02 0.143E+02 0.188E+02 0.132E-03 -.161E-03 -.182E-03
-.577E+02 0.823E+02 0.856E+03 0.544E+02 -.111E+03 -.840E+03 0.331E+01 0.289E+02 -.167E+02 0.367E-03 -.507E-03 0.101E-03
-.783E+02 -.457E+02 0.117E+03 0.963E+02 0.571E+02 -.130E+03 -.180E+02 -.115E+02 0.135E+02 0.836E-04 -.730E-04 -.473E-03
-.327E+02 0.437E+02 0.345E+03 0.398E+02 -.561E+02 -.329E+03 -.715E+01 0.123E+02 -.157E+02 0.367E-04 -.581E-04 0.499E-03
-.738E+02 -.103E+03 -.493E+03 0.836E+02 0.126E+03 0.487E+03 -.978E+01 -.238E+02 0.584E+01 -.233E-03 -.183E-03 0.166E-03
0.575E-01 0.701E+02 0.696E+03 0.369E+00 -.869E+02 -.700E+03 -.367E+00 0.168E+02 0.361E+01 0.105E-03 -.187E-03 0.761E-03
0.797E+01 0.623E+02 -.127E+03 -.121E+02 -.782E+02 0.113E+03 0.525E+01 0.156E+02 0.124E+02 -.164E-03 -.180E-03 -.424E-03
0.548E+01 -.823E+02 0.643E+03 -.829E+01 0.102E+03 -.638E+03 0.277E+01 -.197E+02 -.495E+01 0.117E-03 -.224E-03 0.968E-03
-.629E+01 -.145E+03 -.321E+03 -.113E+01 0.166E+03 0.335E+03 0.743E+01 -.210E+02 -.138E+02 0.192E-03 -.539E-04 -.471E-03
-.310E+02 0.590E+02 0.147E+03 0.362E+02 -.741E+02 -.135E+03 -.526E+01 0.152E+02 -.118E+02 0.431E-05 -.207E-04 -.428E-04
0.144E+02 0.213E+03 -.903E+03 -.203E+02 -.238E+03 0.918E+03 0.603E+01 0.241E+02 -.153E+02 -.216E-03 -.249E-03 0.702E-03
-.146E+02 -.617E+02 0.290E+03 0.180E+02 0.780E+02 -.299E+03 -.333E+01 -.163E+02 0.900E+01 0.209E-04 -.648E-04 0.923E-04
0.797E+02 0.113E+03 -.999E+03 -.933E+02 -.114E+03 0.103E+04 0.134E+02 0.157E+01 -.295E+02 0.174E-03 -.337E-03 0.106E-02
0.705E+02 -.469E+02 0.905E+03 -.927E+02 0.410E+02 -.929E+03 0.222E+02 0.589E+01 0.239E+02 -.700E-04 -.332E-03 0.733E-03
0.458E+02 -.585E+02 -.112E+03 -.570E+02 0.707E+02 0.127E+03 0.110E+02 -.121E+02 -.154E+02 0.200E-03 0.855E-04 -.690E-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 0.121E-03 0.933E-04 0.875E-03
-.163E+02 0.360E+01 -.491E+03 0.183E+02 -.186E+02 0.480E+03 -.200E+01 0.151E+02 0.110E+02 -.113E-03 0.197E-03 0.167E-03
-.553E+02 0.822E+02 0.856E+03 0.509E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.166E+02 0.261E-03 0.457E-03 0.299E-03
-.601E+02 -.361E+02 0.809E+02 0.752E+02 0.481E+02 -.938E+02 -.151E+02 -.119E+02 0.129E+02 0.243E-04 0.101E-03 -.311E-03
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.134E+02 0.585E-04 0.113E-03 0.475E-03
-.108E+03 0.583E+02 -.649E+03 0.126E+03 -.663E+02 0.656E+03 -.186E+02 0.796E+01 -.767E+01 -.240E-05 -.510E-04 0.718E-05
0.456E+01 0.491E+02 0.702E+03 -.462E+01 -.641E+02 -.706E+03 0.128E+00 0.150E+02 0.382E+01 0.115E-03 0.355E-03 0.648E-03
0.452E+02 0.632E+02 -.179E+03 -.588E+02 -.770E+02 0.163E+03 0.128E+02 0.142E+02 0.174E+02 -.932E-04 0.130E-03 -.556E-03
0.115E+01 -.922E+02 0.655E+03 -.332E+01 0.113E+03 -.651E+03 0.211E+01 -.205E+02 -.395E+01 0.137E-03 0.156E-03 0.752E-03
0.269E+02 0.176E+02 -.389E+03 -.372E+02 -.111E+02 0.401E+03 0.103E+02 -.648E+01 -.123E+02 0.479E-04 0.763E-04 -.312E-03
-.360E+02 0.228E+02 0.127E+03 0.457E+02 -.303E+02 -.113E+03 -.975E+01 0.742E+01 -.144E+02 -.560E-04 0.566E-04 -.582E-04
0.570E+02 -.986E+02 -.633E+03 -.672E+02 0.996E+02 0.609E+03 0.105E+02 -.595E+00 0.227E+02 0.305E-04 0.176E-03 0.951E-03
-.232E+02 -.527E+02 0.302E+03 0.289E+02 0.658E+02 -.313E+03 -.563E+01 -.131E+02 0.113E+02 0.195E-04 0.359E-04 0.219E-03
0.486E+02 -.124E+03 -.858E+03 -.487E+02 0.134E+03 0.879E+03 0.179E+01 -.108E+02 -.202E+02 -.420E-03 0.550E-03 0.108E-02
0.244E+02 0.908E+02 -.949E+03 -.203E+02 -.980E+02 0.969E+03 -.440E+01 0.747E+01 -.203E+02 -.606E-04 -.136E-03 0.127E-02
0.685E+01 -.265E+01 -.490E+03 -.287E+02 0.258E+02 0.482E+03 0.219E+02 -.231E+02 0.752E+01 0.272E-03 -.388E-03 0.258E-03
-.756E+02 -.163E+03 -.950E+03 0.102E+03 0.156E+03 0.978E+03 -.267E+02 0.672E+01 -.277E+02 -.237E-03 -.208E-03 0.609E-03
-.999E+02 0.938E+01 -.928E+03 0.122E+03 0.219E+02 0.939E+03 -.218E+02 -.313E+02 -.107E+02 -.844E-04 -.253E-04 0.132E-02
0.847E+02 -.149E+03 -.696E+03 -.977E+02 0.172E+03 0.669E+03 0.134E+02 -.229E+02 0.273E+02 0.236E-03 0.222E-03 0.101E-02
-.441E+02 0.148E+02 -.922E+03 0.244E+02 -.282E+02 0.942E+03 0.193E+02 0.138E+02 -.191E+02 -.223E-03 -.122E-03 0.102E-02
0.823E+02 -.978E+02 -.738E+03 -.985E+02 0.105E+03 0.753E+03 0.167E+02 -.787E+01 -.137E+02 -.857E-03 0.341E-03 0.106E-02
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.442E-05 -.120E-04 -.176E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.822E-04 -.118E-03 0.356E-04
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 0.198E-04 0.451E-04 0.534E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.632E-04 0.673E-04 -.217E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 0.295E-04 0.527E-05 0.198E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.917E-06 -.133E-03 0.903E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 0.318E-05 0.261E-04 0.106E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.290E-05 0.791E-04 0.540E-04
-.317E+02 0.386E+02 -.268E+02 0.373E+02 -.417E+02 0.222E+02 -.560E+01 0.307E+01 0.454E+01 0.205E-04 -.470E-04 0.320E-05
0.457E+02 0.541E+02 -.958E+02 -.515E+02 -.588E+02 0.924E+02 0.579E+01 0.462E+01 0.338E+01 -.113E-04 -.418E-04 0.300E-04
0.479E+02 -.755E+02 -.146E+03 -.529E+02 0.821E+02 0.145E+03 0.499E+01 -.661E+01 0.529E+00 -.491E-04 -.373E-04 0.979E-04
-.258E+02 0.749E+02 -.162E+03 0.283E+02 -.826E+02 0.163E+03 -.245E+01 0.776E+01 -.439E+00 0.371E-04 -.628E-04 0.203E-03
0.273E+02 -.282E+01 -.201E+03 -.312E+02 0.237E+00 0.207E+03 0.391E+01 0.260E+01 -.676E+01 -.678E-05 0.109E-04 0.275E-03
-.862E+02 -.175E+02 -.162E+03 0.928E+02 0.194E+02 0.163E+03 -.747E+01 -.170E+01 -.200E+01 -.651E-04 -.140E-04 0.657E-04
-.295E+02 0.126E+02 -.142E+03 0.285E+02 -.119E+02 0.140E+03 -.256E+01 0.153E+01 -.206E+01 -.109E-03 0.142E-04 0.203E-04
0.428E+02 -.452E+02 -.107E+03 -.407E+02 0.437E+02 0.108E+03 0.165E+01 -.101E+01 0.242E+01 -.378E-04 0.395E-04 0.194E-03
-----------------------------------------------------------------------------------------------
-.995E+02 -.582E+02 0.876E+02 0.639E-13 -.242E-12 -.233E-11 0.996E+02 0.583E+02 -.876E+02 -.105E-02 -.112E-02 0.254E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.002098 0.077143 0.117368
3.62532 1.19678 7.19420 -0.076094 -0.051823 -0.040776
2.95637 0.86111 14.26485 -0.071736 0.002325 0.049472
0.96230 3.86229 3.50492 -0.006435 -0.036727 0.008393
0.89405 3.71081 10.83523 -0.111523 0.479109 -0.607672
3.40850 3.60253 5.35461 -0.015114 0.016741 -0.048756
3.34906 3.38104 12.57077 -0.045303 -0.120940 -0.190763
1.23929 6.13935 8.94711 -0.101370 -0.214168 0.247116
3.68274 6.07182 7.18273 -0.024738 0.000211 0.067364
3.16984 5.77053 14.44255 0.521615 -0.077017 0.528775
1.08982 8.71998 3.43246 -0.001937 -0.009577 -0.010480
0.84398 8.52481 10.85858 0.332882 -0.128673 -0.059435
3.48793 8.48349 5.35145 -0.013710 -0.030660 -0.056585
3.35320 8.17965 12.62820 -0.033184 0.117188 -0.045750
6.07189 1.67656 9.05853 0.018281 -0.042313 -0.182165
8.45604 0.95268 7.21879 0.081237 -0.024923 -0.074113
7.93019 1.18055 14.44596 -0.000723 0.057270 0.083922
5.79779 3.58460 3.47826 0.035436 -0.022300 0.019386
5.83046 4.12716 10.79817 -0.313313 0.838209 -0.199789
8.23616 3.37556 5.37470 0.019047 0.053283 -0.053808
8.15454 3.43841 12.55590 0.019252 -0.031043 -0.026461
6.14379 6.60354 9.02142 -0.066774 -0.073015 0.137531
8.51838 5.88055 7.14556 0.059837 0.025455 0.052226
7.96333 6.39637 15.24990 0.356917 0.043699 0.037294
5.86898 8.46188 3.45629 0.036552 0.002625 0.033240
5.73321 9.00119 10.85066 0.293220 -0.666961 0.585405
8.33456 8.27454 5.30321 0.005350 0.003277 -0.079321
8.18187 8.33550 12.76087 0.048614 0.047366 -0.045640
9.40460 3.76825 15.24877 -0.017837 -0.006265 -0.052174
5.29819 2.10216 15.22159 -0.082699 -0.539415 -0.339164
5.66726 4.91245 16.41484 -2.092924 1.113054 0.632706
0.68013 0.15666 2.41968 -0.010820 -0.013192 0.008058
0.77674 0.28839 10.27115 -0.126982 0.018112 -0.090271
2.92021 2.35439 6.28671 0.004959 0.015823 0.019030
2.93624 1.82035 12.93929 0.019681 0.007336 -0.057267
1.48725 2.62644 2.51923 0.007202 0.036282 -0.000993
1.50449 2.70336 9.72062 -0.029234 -0.167482 -0.095405
4.05737 4.77897 6.27447 0.022851 -0.080307 -0.024279
3.48387 4.26029 13.93128 -0.014725 0.105102 0.109503
4.51547 3.01862 4.31122 0.038694 -0.020516 -0.006149
4.35234 3.66185 11.25916 -0.481051 -0.695598 1.250924
2.15280 4.25210 4.55288 -0.046917 0.021488 0.002429
1.91614 3.96362 12.03116 0.022101 0.007761 0.005615
2.58763 0.69299 8.34567 0.034536 -0.004101 -0.034831
1.47901 0.68937 14.93578 0.011129 0.029853 0.005655
0.11914 1.41836 7.87318 -0.045945 0.026080 -0.044661
8.74018 2.23845 15.42194 -0.048012 0.039292 0.005180
0.47749 5.07869 2.56876 -0.006382 -0.011690 0.011259
0.67346 5.14452 10.10211 -0.275144 0.166912 -0.467915
2.98699 7.24018 6.28258 -0.014535 0.055888 -0.022906
3.67834 6.70518 13.18438 -0.014938 -0.243092 0.189547
1.59822 7.43957 2.49717 0.004563 -0.004645 0.008848
1.38621 7.59228 9.65365 -0.035291 0.117924 0.024530
4.09230 9.67716 6.28416 0.019876 -0.034534 0.007183
3.65974 9.20240 13.85707 0.027736 -0.030640 -0.034381
4.62673 7.89546 4.34654 0.020636 0.003407 0.014343
4.26854 8.48829 11.32903 0.271873 0.110335 -0.221791
2.25809 9.11915 4.50065 -0.025517 0.026376 0.014863
1.80390 8.42280 12.17122 0.043704 0.001477 0.029413
2.68258 5.63446 8.39551 0.066933 0.022115 -0.083618
0.26254 6.26723 7.65904 -0.018536 0.062195 -0.091115
8.99575 5.24499 15.90142 -0.030497 -0.062927 0.144244
5.41966 9.63397 2.44706 0.011022 -0.011984 0.000835
5.59094 0.79048 10.34187 0.087843 -0.042426 0.235444
7.94797 1.90773 6.00750 -0.028458 0.032263 0.024181
7.64014 1.95263 13.02734 0.021612 0.021483 -0.037518
6.32127 2.31611 2.53522 -0.016226 0.021106 -0.002886
6.40232 3.17232 9.60885 0.087021 -0.057447 0.179569
8.54868 4.34355 6.64167 -0.014600 -0.094508 -0.048176
8.97791 4.16932 13.72805 -0.013766 0.015671 -0.072247
9.48451 3.21744 4.35364 0.058668 -0.030257 -0.015146
9.20524 3.18990 11.41077 1.082360 -0.328349 -1.756601
6.96219 3.95791 4.55639 -0.050554 0.014609 -0.002756
6.86304 4.24496 12.05355 0.015984 0.016246 0.005521
7.37668 0.95853 8.42851 -0.084299 0.024330 0.067247
6.50794 0.95575 15.24883 0.069732 -0.064681 -0.020193
4.93530 1.82047 7.91530 0.068231 0.015099 0.072900
3.84117 1.47097 15.51538 -0.258297 -0.182620 -0.043302
5.38295 4.77343 2.47535 -0.006356 0.001706 -0.023091
5.71103 5.65066 10.26152 -0.176156 0.058530 -0.338628
8.03299 6.78748 5.88898 -0.034067 0.046037 -0.011402
8.13702 6.99427 13.72004 0.039732 0.074567 -0.158227
6.36138 7.17899 2.51733 0.012481 0.012529 0.000051
6.30128 8.10329 9.62575 -0.002350 0.114415 -0.063253
8.65088 9.21306 6.59520 0.008781 -0.033324 0.003216
8.63781 9.52880 13.90660 0.004258 -0.041871 -0.019761
9.58184 8.14126 4.28272 0.068074 -0.025189 0.000931
9.10970 8.08260 11.38462 -0.797326 0.335158 1.737295
7.06457 8.87128 4.48811 -0.063852 0.041300 -0.017532
6.73998 8.83407 12.16365 0.012444 -0.006647 0.003374
7.54638 6.06967 8.42733 -0.016583 -0.010048 -0.017284
6.53360 5.62571 15.29170 0.288940 0.429361 -1.208851
5.05150 6.64868 7.82851 0.001558 0.019668 -0.057907
3.99052 5.85350 15.88786 1.703983 -1.080956 0.355838
5.54409 3.30341 16.25057 -0.330834 0.304917 -0.056989
5.27481 2.60917 13.65768 0.043667 0.044757 -0.193994
8.07399 7.58591 16.36506 -0.021432 0.038214 0.033138
1.17673 3.56973 15.77815 0.104968 -0.035826 0.018871
1.62448 6.28865 14.68481 0.379477 -0.079812 0.050054
6.50307 4.88667 17.84701 -0.435387 0.465926 0.536588
3.97042 6.43241 18.36304 0.489342 -0.286265 1.020113
0.98784 1.10046 2.51593 0.002869 -0.017078 -0.010810
1.92887 2.91052 1.70251 0.007198 -0.015646 -0.000488
0.91756 5.97300 2.56970 0.009724 0.009443 -0.007825
2.02938 7.68826 1.66312 0.000244 -0.014309 0.008857
5.75480 0.82636 2.53414 0.003141 -0.015753 -0.025363
6.69750 2.58163 1.68004 0.000868 -0.012189 0.007023
5.75744 5.69562 2.54052 0.013373 0.016918 -0.006889
6.75099 7.43171 1.66419 0.004989 -0.017581 0.010143
5.98927 2.21256 13.11153 0.023308 -0.007189 -0.029053
0.79780 0.13535 14.50689 0.001535 -0.007720 -0.003508
7.47928 8.34924 16.27301 0.004401 0.010018 0.031074
1.44948 2.62968 15.81665 0.021306 0.002647 0.004874
1.18182 5.96562 15.49122 0.017191 0.013889 0.045851
7.43584 5.11542 18.06403 -0.789587 0.198754 -0.635500
4.87891 5.89991 18.94035 -3.556279 2.281231 -3.849852
3.43619 6.76323 17.30272 3.779213 -2.467283 3.219656
-----------------------------------------------------------------------------------
total drift: 0.065813 0.055338 0.051795
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -842.6142715763 eV
energy without entropy= -842.6396782816 energy(sigma->0) = -842.62274048
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.154
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 0.626 0.960 0.476 2.062
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.975 0.508 2.102
14 0.625 0.992 0.522 2.139
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 2.049
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 0.558 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 0.896 0.436 1.932
29 0.624 0.959 0.477 2.059
30 0.631 0.992 0.509 2.133
31 0.608 0.883 0.420 1.911
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 4.221
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 1.238 3.001 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 2.971 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.201
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 2.989 0.006 4.231
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 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 2.953 0.006 4.199
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 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.973 0.008 4.224
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 3.007 0.007 4.253
93 1.231 3.007 0.005 4.242
94 1.251 2.861 0.005 4.117
95 1.236 3.000 0.006 4.242
96 1.245 2.986 0.011 4.242
97 1.243 2.956 0.011 4.211
98 1.246 2.958 0.011 4.215
99 1.245 2.952 0.011 4.208
100 1.231 2.962 0.008 4.201
101 1.231 2.800 0.003 4.033
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.144 0.005 0.000 0.150
116 0.100 0.002 0.000 0.102
117 0.091 0.002 0.000 0.093
--------------------------------------------------
tot 108.00 239.05 16.06 363.11
total amount of memory used by VASP MPI-rank0 426157. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12091. 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): 1000.701
User time (sec): 814.931
System time (sec): 185.770
Elapsed time (sec): 1000.952
Maximum memory used (kb): 946396.
Average memory used (kb): N/A
Minor page faults: 302981
Major page faults: 0
Voluntary context switches: 21915