iterations/neb0_image04_iter36_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 07:34:54
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 78 1.64 35 1.64
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 1.60 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 1.64 43 1.64 35 1.65 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 0.336 0.590 0.620- 39 1.62 99 1.63 51 1.65 94 1.67
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 88 1.63 59 1.63
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.838 0.539- 51 1.62 55 1.62 57 1.63 59 1.64
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 0.813 0.122 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 0.819 0.657 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 1.67
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.840 0.856 0.545- 90 1.64 82 1.64 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 0.541 0.216 0.650- 95 1.60 78 1.62 96 1.64 76 1.66
31 0.576 0.508 0.699- 92 1.62 95 1.62 100 1.66 94 1.68
32 0.070 0.016 0.103- 102 1.00 11 1.61
33 0.080 0.030 0.438- 12 1.62 1 1.63
34 0.300 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.187 0.552- 3 1.64 7 1.65
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 0.359 0.436 0.596- 10 1.62 7 1.64
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 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.049 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 0.382 0.688 0.566- 14 1.62 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 0.375 0.944 0.591- 3 1.62 14 1.62
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 26 1.62 14 1.63
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.186 0.863 0.520- 12 1.63 14 1.64
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 0.924 0.539 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 0.201 0.556- 21 1.64 17 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 0.429 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 0.705 0.436 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.101 0.651- 17 1.65 30 1.66
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.148 0.662- 30 1.62 3 1.64
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 0.837 0.719 0.585- 28 1.64 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 0.979 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 1.67
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.672 0.581 0.651- 24 1.62 31 1.62
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.430 0.586 0.679- 10 1.67 31 1.68
95 0.555 0.343 0.692- 30 1.60 31 1.62
96 0.542 0.269 0.583- 110 0.98 30 1.64
97 0.829 0.779 0.699- 112 0.97 24 1.63
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.180 0.646 0.631- 114 0.97 10 1.63
100 0.656 0.510 0.762- 115 0.98 31 1.66
101 0.414 0.648 0.784- 117 0.95 116 0.96
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 0.081 0.014 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.121 0.613 0.661- 99 0.97
115 0.754 0.531 0.763- 100 0.98
116 0.500 0.613 0.798- 101 0.96
117 0.411 0.649 0.744- 101 0.95
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
0.302615670 0.087895370 0.608769100
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343937300 0.347202770 0.536722660
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.335860780 0.590016150 0.619614720
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.344795430 0.837688570 0.539429310
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812574060 0.122317100 0.616932840
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836883710 0.353103050 0.535958110
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.819382840 0.657490250 0.650730350
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840026070 0.856014980 0.544722100
0.965395660 0.387340040 0.650758270
0.541123700 0.216167260 0.649520610
0.576146470 0.507789640 0.698673680
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302271450 0.186876290 0.552246040
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.358535760 0.436291270 0.595590510
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196766350 0.406812050 0.513711220
0.265553040 0.071117070 0.356231120
0.150608060 0.071813160 0.636888280
0.012226590 0.145558030 0.336063180
0.895513620 0.231312730 0.658416310
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.382296530 0.688243680 0.565795520
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.374899030 0.944011410 0.591360790
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185844800 0.863091520 0.519529120
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.923528870 0.538512000 0.679048080
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784458730 0.200583570 0.556029770
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920777110 0.429167730 0.585936270
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704509550 0.436047780 0.514466320
0.757023620 0.098367930 0.359767150
0.666818370 0.100906100 0.651359420
0.506479600 0.186823210 0.337860890
0.393132210 0.147583740 0.662125340
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.836695880 0.718922650 0.585397140
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886084720 0.979008010 0.593711040
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691940710 0.906886260 0.519267050
0.774439330 0.622893030 0.359716800
0.672425660 0.580503200 0.651068110
0.518404930 0.682313640 0.334156250
0.430285410 0.586254190 0.679290240
0.555306770 0.343285060 0.692276600
0.541760090 0.268773740 0.582808100
0.828931370 0.778594750 0.698779240
0.121679750 0.365781390 0.672878150
0.180268150 0.645589510 0.630682210
0.655680990 0.509988260 0.761525070
0.414375010 0.647887360 0.784274570
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
0.614937240 0.227273270 0.559892610
0.080603470 0.014474750 0.619015820
0.768871520 0.857519370 0.695014560
0.148817520 0.268863600 0.674595190
0.120609040 0.613284880 0.661052240
0.753814970 0.531000830 0.763118250
0.500455220 0.612565930 0.798043230
0.411186520 0.649417330 0.743932880
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
0.30261567 0.08789537 0.60876910
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34393730 0.34720277 0.53672266
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33586078 0.59001615 0.61961472
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34479543 0.83768857 0.53942931
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81257406 0.12231710 0.61693284
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83688371 0.35310305 0.53595811
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81938284 0.65749025 0.65073035
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84002607 0.85601498 0.54472210
0.96539566 0.38734004 0.65075827
0.54112370 0.21616726 0.64952061
0.57614647 0.50778964 0.69867368
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30227145 0.18687629 0.55224604
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35853576 0.43629127 0.59559051
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19676635 0.40681205 0.51371122
0.26555304 0.07111707 0.35623112
0.15060806 0.07181316 0.63688828
0.01222659 0.14555803 0.33606318
0.89551362 0.23131273 0.65841631
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38229653 0.68824368 0.56579552
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37489903 0.94401141 0.59136079
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18584480 0.86309152 0.51952912
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92352887 0.53851200 0.67904808
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78445873 0.20058357 0.55602977
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92077711 0.42916773 0.58593627
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70450955 0.43604778 0.51446632
0.75702362 0.09836793 0.35976715
0.66681837 0.10090610 0.65135942
0.50647960 0.18682321 0.33786089
0.39313221 0.14758374 0.66212534
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83669588 0.71892265 0.58539714
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88608472 0.97900801 0.59371104
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69194071 0.90688626 0.51926705
0.77443933 0.62289303 0.35971680
0.67242566 0.58050320 0.65106811
0.51840493 0.68231364 0.33415625
0.43028541 0.58625419 0.67929024
0.55530677 0.34328506 0.69227660
0.54176009 0.26877374 0.58280810
0.82893137 0.77859475 0.69877924
0.12167975 0.36578139 0.67287815
0.18026815 0.64558951 0.63068221
0.65568099 0.50998826 0.76152507
0.41437501 0.64788736 0.78427457
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
0.61493724 0.22727327 0.55989261
0.08060347 0.01447475 0.61901582
0.76887152 0.85751937 0.69501456
0.14881752 0.26886360 0.67459519
0.12060904 0.61328488 0.66105224
0.75381497 0.53100083 0.76311825
0.50045522 0.61256593 0.79804323
0.41118652 0.64941733 0.74393288
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.94878393 0.85648061 14.26204767
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35143511 3.38325490 12.57416673
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.27273492 5.74930617 14.51613538
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35979700 8.16270549 12.63757726
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.91798166 1.19189696 14.45330516
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15486267 3.44074911 12.55625509
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.98432860 6.40679539 15.24510241
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18548283 8.34128389 12.76157505
9.40712424 3.77436530 15.24575651
5.27288249 2.10640295 15.21676100
5.61415557 4.94806474 16.36830340
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94542974 1.82098237 12.93784351
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.49368718 4.25136175 13.95330388
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91735428 3.96410680 12.03506207
2.58763380 0.69298749 8.34566869
1.46757313 0.69977041 14.92081482
0.11913981 1.41836402 7.87318064
8.72617128 2.25398526 15.42516662
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.72521972 6.70646666 13.25527639
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65313612 9.19874926 13.85421135
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81093120 8.41023996 12.17136197
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
8.99916084 5.24743325 15.90852112
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64401689 1.95455049 13.02648752
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97234681 4.18194769 13.72712743
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86496650 4.24898910 12.05275232
7.37668040 0.95852859 8.42850966
6.49769158 0.98326133 15.25984006
4.93529930 1.82046514 7.91529682
3.83080606 1.43810319 15.51206059
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.15303240 7.00541236 13.71449687
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63429306 9.53976733 13.90927226
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74249170 8.83698992 12.16522228
7.54638465 6.06966901 8.42733008
6.55233081 5.65660894 15.25301534
5.05150353 6.64868245 7.82850569
4.19283873 5.71264843 15.91419437
5.41108687 3.34507948 16.21843466
5.27908368 2.61901733 13.65384167
8.07737253 7.58687639 16.37077643
1.18568642 3.56429091 15.76397398
1.75659054 6.29083077 14.77542100
6.38916538 4.96948880 17.84076565
4.03780270 6.31322176 18.37373366
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
5.99214525 2.21462347 13.11698490
0.78542600 0.14104660 14.50210455
7.49213013 8.35594315 16.28257871
1.45012554 2.61989295 15.80420024
1.17525308 5.97604412 15.48692034
7.34541429 5.17424201 17.87809016
4.87659581 5.96903844 18.69630142
4.00673303 6.32813028 17.42862145
--------------------------------------------------------------------------------------------------------
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 426165. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12099. 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 1356
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4239524E+04 (-0.2386967E+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 = 46048.26146755
-Hartree energ DENC = -76147.60373670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.39254305
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02408005
eigenvalues EBANDS = -1934.61069955
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.52357081 eV
energy without entropy = 4239.49949076 energy(sigma->0) = 4239.51554413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4665988E+04 (-0.4570195E+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 = 46048.26146755
-Hartree energ DENC = -76147.60373670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.39254305
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01454409
eigenvalues EBANDS = -6600.58907158
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.46433718 eV
energy without entropy = -426.47888127 energy(sigma->0) = -426.46918521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5161776E+03 (-0.5139261E+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 = 46048.26146755
-Hartree energ DENC = -76147.60373670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.39254305
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06981806
eigenvalues EBANDS = -7116.82193373
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.64192537 eV
energy without entropy = -942.71174342 energy(sigma->0) = -942.66519805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1239717E+02 (-0.1235015E+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 = 46048.26146755
-Hartree energ DENC = -76147.60373670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.39254305
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06813117
eigenvalues EBANDS = -7129.21741569
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.03909421 eV
energy without entropy = -955.10722538 energy(sigma->0) = -955.06180460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4086989E+00 (-0.4081408E+00)
number of electron 559.9999970 magnetization
augmentation part 51.9318116 magnetization
Broyden mixing:
rms(total) = 0.81355E+01 rms(broyden)= 0.81299E+01
rms(prec ) = 0.84473E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.26146755
-Hartree energ DENC = -76147.60373670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.39254305
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06629815
eigenvalues EBANDS = -7129.62428157
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.44779311 eV
energy without entropy = -955.51409126 energy(sigma->0) = -955.46989249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1083837E+03 (-0.4708930E+02)
number of electron 559.9999979 magnetization
augmentation part 42.2931172 magnetization
Broyden mixing:
rms(total) = 0.37698E+01 rms(broyden)= 0.37675E+01
rms(prec ) = 0.38035E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.26146755
-Hartree energ DENC = -77459.96953842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.38571742
PAW double counting = 45940.86621751 -45544.30029177
entropy T*S EENTRO = 0.10519852
eigenvalues EBANDS = -5769.13008316
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06414136 eV
energy without entropy = -847.16933988 energy(sigma->0) = -847.09920753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5495901E+00 (-0.1615265E+01)
number of electron 559.9999976 magnetization
augmentation part 41.6021384 magnetization
Broyden mixing:
rms(total) = 0.14739E+01 rms(broyden)= 0.14737E+01
rms(prec ) = 0.15017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2843
1.2587 1.3099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.26146755
-Hartree energ DENC = -77669.79353536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.61116081
PAW double counting = 65622.74826145 -65225.90876000
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5570.16191264
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51455131 eV
energy without entropy = -846.52614720 energy(sigma->0) = -846.51841661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3211287E+00 (-0.1138824E+00)
number of electron 559.9999976 magnetization
augmentation part 41.8011209 magnetization
Broyden mixing:
rms(total) = 0.58653E+00 rms(broyden)= 0.58651E+00
rms(prec ) = 0.60384E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5671
1.0978 1.0978 2.5057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.26146755
-Hartree energ DENC = -77766.44347233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.67961250
PAW double counting = 76025.71198195 -75628.89561729
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5477.23616192
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19342262 eV
energy without entropy = -846.20501854 energy(sigma->0) = -846.19728793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4502336E-01 (-0.4977870E-01)
number of electron 559.9999977 magnetization
augmentation part 41.7434815 magnetization
Broyden mixing:
rms(total) = 0.99686E-01 rms(broyden)= 0.99627E-01
rms(prec ) = 0.10931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4510
2.4987 1.2688 0.9753 1.0609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.26146755
-Hartree energ DENC = -77887.23616755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43650108
PAW double counting = 83696.36380028 -83300.11732781
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5361.58543973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14839927 eV
energy without entropy = -846.15999519 energy(sigma->0) = -846.15226457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2927296E-02 (-0.8077971E-02)
number of electron 559.9999976 magnetization
augmentation part 41.7056321 magnetization
Broyden mixing:
rms(total) = 0.69428E-01 rms(broyden)= 0.69405E-01
rms(prec ) = 0.77465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
2.5552 1.4752 1.0130 0.8977 0.8977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.26146755
-Hartree energ DENC = -77905.79028992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88950494
PAW double counting = 83197.37795724 -82801.12663987
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5343.49209340
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15132656 eV
energy without entropy = -846.16292248 energy(sigma->0) = -846.15519187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1007401E-02 (-0.1266639E-02)
number of electron 559.9999976 magnetization
augmentation part 41.7116261 magnetization
Broyden mixing:
rms(total) = 0.38413E-01 rms(broyden)= 0.38407E-01
rms(prec ) = 0.46888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4401
2.5231 2.1102 1.0200 1.0200 0.9837 0.9837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.26146755
-Hartree energ DENC = -77918.76649794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09552206
PAW double counting = 83001.16214241 -82604.84080845
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5330.79091170
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15031916 eV
energy without entropy = -846.16191508 energy(sigma->0) = -846.15418447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.1536457E-04 (-0.4329395E-03)
number of electron 559.9999976 magnetization
augmentation part 41.7098594 magnetization
Broyden mixing:
rms(total) = 0.13081E-01 rms(broyden)= 0.13075E-01
rms(prec ) = 0.23187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5056
2.8749 2.4862 1.1642 1.1642 0.9365 0.9566 0.9566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.26146755
-Hartree energ DENC = -77933.81862314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.23514790
PAW double counting = 82636.06535595 -82239.68675586
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5315.93566311
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15030380 eV
energy without entropy = -846.16189971 energy(sigma->0) = -846.15416910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2982130E-02 (-0.5036601E-03)
number of electron 559.9999976 magnetization
augmentation part 41.7133572 magnetization
Broyden mixing:
rms(total) = 0.11566E-01 rms(broyden)= 0.11559E-01
rms(prec ) = 0.16621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5271
2.9205 2.5597 1.6260 1.0516 1.0516 1.0115 0.9981 0.9981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.26146755
-Hartree energ DENC = -77948.58942427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.32801830
PAW double counting = 82496.31970622 -82099.88940522
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5301.31241542
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15328593 eV
energy without entropy = -846.16488184 energy(sigma->0) = -846.15715123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.5462806E-02 (-0.3800195E-03)
number of electron 559.9999976 magnetization
augmentation part 41.7139205 magnetization
Broyden mixing:
rms(total) = 0.71464E-02 rms(broyden)= 0.71342E-02
rms(prec ) = 0.10119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5672
3.2203 2.5311 1.4500 1.4500 1.3847 1.1105 0.9276 1.0153 1.0153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.26146755
-Hartree energ DENC = -77958.60091949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.35213142
PAW double counting = 82559.20457006 -82162.77478645
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5291.32997874
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15874873 eV
energy without entropy = -846.17034465 energy(sigma->0) = -846.16261404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3349860E-02 (-0.7701486E-04)
number of electron 559.9999976 magnetization
augmentation part 41.7109377 magnetization
Broyden mixing:
rms(total) = 0.41838E-02 rms(broyden)= 0.41806E-02
rms(prec ) = 0.60861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6472
4.1780 2.6708 2.2517 1.1923 1.1923 1.0380 1.0380 1.0422 0.9343 0.9343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.26146755
-Hartree energ DENC = -77964.75132789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.38950565
PAW double counting = 82580.44151631 -82184.01700024
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5285.21502688
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16209859 eV
energy without entropy = -846.17369451 energy(sigma->0) = -846.16596390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2353398E-02 (-0.2654002E-04)
number of electron 559.9999976 magnetization
augmentation part 41.7114657 magnetization
Broyden mixing:
rms(total) = 0.26026E-02 rms(broyden)= 0.26012E-02
rms(prec ) = 0.36831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7488
5.2645 2.7254 2.4536 1.2968 1.2968 1.1743 1.1743 1.0065 1.0065 0.9193
0.9193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.26146755
-Hartree energ DENC = -77968.96048189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.38785449
PAW double counting = 82604.14829893 -82207.72214491
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5281.00821307
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16445199 eV
energy without entropy = -846.17604791 energy(sigma->0) = -846.16831730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1359701E-02 (-0.2071183E-04)
number of electron 559.9999976 magnetization
augmentation part 41.7118221 magnetization
Broyden mixing:
rms(total) = 0.24143E-02 rms(broyden)= 0.24126E-02
rms(prec ) = 0.29418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7719
5.8644 2.8391 2.4154 1.6413 1.2742 1.2742 1.2038 0.9996 0.9996 0.9851
0.8829 0.8829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.26146755
-Hartree energ DENC = -77971.10261747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.38924547
PAW double counting = 82615.33074053 -82218.90603222
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5278.86738248
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16581169 eV
energy without entropy = -846.17740761 energy(sigma->0) = -846.16967700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2787
total energy-change (2. order) :-0.9311164E-03 (-0.4222566E-05)
number of electron 559.9999976 magnetization
augmentation part 41.7116779 magnetization
Broyden mixing:
rms(total) = 0.12151E-02 rms(broyden)= 0.12147E-02
rms(prec ) = 0.15369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8643
6.7204 3.1953 2.5461 2.3861 1.0879 1.0879 1.1073 1.1073 0.9315 1.0266
1.0266 1.0064 1.0064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.26146755
-Hartree energ DENC = -77972.12947202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.38694028
PAW double counting = 82607.24596701 -82210.82202852
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5277.83838402
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16674281 eV
energy without entropy = -846.17833873 energy(sigma->0) = -846.17060811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2814
total energy-change (2. order) :-0.3614957E-03 (-0.7224497E-05)
number of electron 559.9999976 magnetization
augmentation part 41.7115812 magnetization
Broyden mixing:
rms(total) = 0.86950E-03 rms(broyden)= 0.86772E-03
rms(prec ) = 0.10060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8018
6.9767 3.2763 2.5606 2.4273 1.0690 1.0690 1.1431 1.1431 1.0626 1.0626
0.8983 0.9683 0.9683 0.6003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.26146755
-Hartree energ DENC = -77972.66305660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.38732454
PAW double counting = 82606.32039917 -82209.89652951
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5277.30547637
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16710430 eV
energy without entropy = -846.17870022 energy(sigma->0) = -846.17096961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.8522928E-04 (-0.1819769E-05)
number of electron 559.9999976 magnetization
augmentation part 41.7114808 magnetization
Broyden mixing:
rms(total) = 0.78546E-03 rms(broyden)= 0.78521E-03
rms(prec ) = 0.86945E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8200
7.2158 3.4440 2.7563 2.4138 1.2891 1.2891 0.9353 0.9353 1.1900 1.1900
0.9887 0.9887 0.9576 0.8534 0.8534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.26146755
-Hartree energ DENC = -77972.75963742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.38834840
PAW double counting = 82605.61565368 -82209.19138205
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5277.21040660
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16718953 eV
energy without entropy = -846.17878545 energy(sigma->0) = -846.17105484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.5500751E-04 (-0.5874665E-06)
number of electron 559.9999976 magnetization
augmentation part 41.7115752 magnetization
Broyden mixing:
rms(total) = 0.45667E-03 rms(broyden)= 0.45655E-03
rms(prec ) = 0.50831E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8898
7.7291 4.1794 2.7949 2.4142 2.0372 1.2106 1.2106 0.9596 0.9596 1.0511
1.0511 0.8969 0.8990 0.8990 0.9725 0.9725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.26146755
-Hartree energ DENC = -77972.83974836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.38844411
PAW double counting = 82605.23666524 -82208.81158992
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5277.13125007
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16724454 eV
energy without entropy = -846.17884046 energy(sigma->0) = -846.17110985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2342701E-04 (-0.4120684E-06)
number of electron 559.9999976 magnetization
augmentation part 41.7116709 magnetization
Broyden mixing:
rms(total) = 0.28197E-03 rms(broyden)= 0.28175E-03
rms(prec ) = 0.30905E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8956
7.7759 4.5428 2.7512 2.5112 2.2226 0.9993 0.9993 1.1978 1.1978 1.1869
1.1869 1.0095 1.0095 0.9849 0.9849 0.9162 0.7483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.26146755
-Hartree energ DENC = -77972.91581686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.38837403
PAW double counting = 82605.79871078 -82209.37319303
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5277.05557736
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16726797 eV
energy without entropy = -846.17886389 energy(sigma->0) = -846.17113327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.5646129E-05 (-0.1286564E-06)
number of electron 559.9999976 magnetization
augmentation part 41.7116709 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.26146755
-Hartree energ DENC = -77972.96457072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.38928605
PAW double counting = 82606.10575442 -82209.68046761
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5277.00751022
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16727361 eV
energy without entropy = -846.17886953 energy(sigma->0) = -846.17113892
--------------------------------------------------------------------------------------------------------
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 -90.3043 2 -90.2994 3 -90.1642 4 -89.9627 5 -90.0776
6 -90.2259 7 -90.3916 8 -90.1889 9 -90.2452 10 -90.2529
11 -89.9364 12 -90.4328 13 -90.2138 14 -90.3254 15 -90.4478
16 -90.2811 17 -91.2058 18 -89.9761 19 -90.3859 20 -90.1974
21 -90.4661 22 -90.2402 23 -90.1762 24 -90.6832 25 -89.9563
26 -90.5684 27 -90.1920 28 -91.2233 29 -90.8360 30 -90.5409
31 -90.7445 32 -75.4530 33 -76.3083 34 -76.1539 35 -75.9794
36 -76.4658 37 -76.1178 38 -76.1476 39 -75.8646 40 -76.0676
41 -76.2355 42 -76.0767 43 -75.7325 44 -76.1920 45 -76.2863
46 -76.1952 47 -76.7465 48 -75.4809 49 -75.9941 50 -76.1073
51 -76.1139 52 -76.4365 53 -76.2105 54 -76.1619 55 -76.1500
56 -76.0563 57 -76.3029 58 -76.0572 59 -76.3419 60 -76.1245
61 -76.0778 62 -76.6290 63 -75.4820 64 -76.4942 65 -76.1362
66 -76.9284 67 -76.5167 68 -76.4220 69 -76.1211 70 -76.6282
71 -76.0786 72 -76.3691 73 -76.0627 74 -76.5390 75 -76.2688
76 -76.7960 77 -76.2860 78 -76.3180 79 -75.5061 80 -76.1080
81 -76.0937 82 -76.6234 83 -76.5019 84 -76.2367 85 -76.1629
86 -76.9373 87 -76.0556 88 -76.5437 89 -76.0457 90 -76.4760
91 -76.1805 92 -76.3176 93 -76.1898 94 -76.3029 95 -76.5334
96 -76.4831 97 -76.3785 98 -76.3525 99 -76.0160 100 -76.3395
101 -74.6914 102 -38.9404 103 -40.6760 104 -38.9768 105 -40.6342
106 -38.9531 107 -40.7212 108 -38.9815 109 -40.7047 110 -40.4835
111 -40.3146 112 -40.6533 113 -40.1937 114 -40.1282 115 -40.5140
116 -38.9939 117 -39.1989
E-fermi : -1.3404 XC(G=0): -6.1365 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4506 2.00000
2 -21.8719 2.00000
3 -21.8634 2.00000
4 -21.7893 2.00000
5 -21.6413 2.00000
6 -21.6123 2.00000
7 -21.5566 2.00000
8 -21.4781 2.00000
9 -21.4503 2.00000
10 -21.4151 2.00000
11 -21.3973 2.00000
12 -21.3643 2.00000
13 -21.3166 2.00000
14 -21.2183 2.00000
15 -21.1214 2.00000
16 -21.1171 2.00000
17 -21.0790 2.00000
18 -21.0612 2.00000
19 -21.0268 2.00000
20 -21.0167 2.00000
21 -20.9596 2.00000
22 -20.8946 2.00000
23 -20.8838 2.00000
24 -20.7927 2.00000
25 -20.7708 2.00000
26 -20.7023 2.00000
27 -20.6202 2.00000
28 -20.5740 2.00000
29 -20.5348 2.00000
30 -20.5086 2.00000
31 -20.4405 2.00000
32 -20.4224 2.00000
33 -20.4159 2.00000
34 -20.3867 2.00000
35 -20.3426 2.00000
36 -20.3255 2.00000
37 -20.3087 2.00000
38 -20.2487 2.00000
39 -20.2286 2.00000
40 -20.1685 2.00000
41 -20.1605 2.00000
42 -20.1439 2.00000
43 -20.1071 2.00000
44 -20.0688 2.00000
45 -20.0436 2.00000
46 -20.0077 2.00000
47 -19.9844 2.00000
48 -19.9783 2.00000
49 -19.9541 2.00000
50 -19.9519 2.00000
51 -19.9179 2.00000
52 -19.8996 2.00000
53 -19.8862 2.00000
54 -19.8560 2.00000
55 -19.8456 2.00000
56 -19.8180 2.00000
57 -19.8111 2.00000
58 -19.7873 2.00000
59 -19.7695 2.00000
60 -19.7423 2.00000
61 -19.7351 2.00000
62 -19.7043 2.00000
63 -19.6895 2.00000
64 -19.6680 2.00000
65 -19.6650 2.00000
66 -19.6546 2.00000
67 -19.5885 2.00000
68 -19.5596 2.00000
69 -19.5382 2.00000
70 -19.3919 2.00000
71 -11.7186 2.00000
72 -11.3242 2.00000
73 -11.1929 2.00000
74 -11.0417 2.00000
75 -10.9402 2.00000
76 -10.9132 2.00000
77 -10.8820 2.00000
78 -10.7846 2.00000
79 -10.7794 2.00000
80 -10.7478 2.00000
81 -10.5123 2.00000
82 -10.1379 2.00000
83 -10.0166 2.00000
84 -9.9869 2.00000
85 -9.9834 2.00000
86 -9.9495 2.00000
87 -9.9361 2.00000
88 -9.8757 2.00000
89 -9.8633 2.00000
90 -9.7383 2.00000
91 -9.6626 2.00000
92 -9.5126 2.00000
93 -9.1965 2.00000
94 -9.0847 2.00000
95 -8.9602 2.00000
96 -8.9266 2.00000
97 -8.8699 2.00000
98 -8.8370 2.00000
99 -8.7780 2.00000
100 -8.7371 2.00000
101 -8.7230 2.00000
102 -8.6591 2.00000
103 -8.6019 2.00000
104 -8.5436 2.00000
105 -8.4819 2.00000
106 -8.4381 2.00000
107 -8.3633 2.00000
108 -8.2894 2.00000
109 -8.2165 2.00000
110 -8.1297 2.00000
111 -8.1103 2.00000
112 -8.0773 2.00000
113 -8.0451 2.00000
114 -8.0142 2.00000
115 -8.0030 2.00000
116 -7.9823 2.00000
117 -7.9562 2.00000
118 -7.9432 2.00000
119 -7.9111 2.00000
120 -7.9013 2.00000
121 -7.8955 2.00000
122 -7.8605 2.00000
123 -7.8327 2.00000
124 -7.8026 2.00000
125 -7.7859 2.00000
126 -7.7383 2.00000
127 -7.6951 2.00000
128 -7.6838 2.00000
129 -7.6147 2.00000
130 -7.6004 2.00000
131 -7.5523 2.00000
132 -7.5227 2.00000
133 -7.4901 2.00000
134 -7.4792 2.00000
135 -7.4640 2.00000
136 -7.4290 2.00000
137 -7.3678 2.00000
138 -7.2854 2.00000
139 -7.2495 2.00000
140 -7.1161 2.00000
141 -6.9461 2.00000
142 -6.6295 2.00000
143 -6.2913 2.00000
144 -5.9905 2.00000
145 -5.9297 2.00000
146 -5.8002 2.00000
147 -5.7625 2.00000
148 -5.7243 2.00000
149 -5.6924 2.00000
150 -5.6793 2.00000
151 -5.6118 2.00000
152 -5.6092 2.00000
153 -5.5563 2.00000
154 -5.5179 2.00000
155 -5.4965 2.00000
156 -5.4595 2.00000
157 -5.4532 2.00000
158 -5.4409 2.00000
159 -5.4002 2.00000
160 -5.3940 2.00000
161 -5.3700 2.00000
162 -5.3554 2.00000
163 -5.3424 2.00000
164 -5.3025 2.00000
165 -5.2470 2.00000
166 -5.2320 2.00000
167 -5.2100 2.00000
168 -5.1645 2.00000
169 -5.0958 2.00000
170 -5.0752 2.00000
171 -5.0639 2.00000
172 -5.0350 2.00000
173 -5.0171 2.00000
174 -5.0000 2.00000
175 -4.9788 2.00000
176 -4.9361 2.00000
177 -4.9114 2.00000
178 -4.8978 2.00000
179 -4.8685 2.00000
180 -4.8530 2.00000
181 -4.8318 2.00000
182 -4.8138 2.00000
183 -4.7965 2.00000
184 -4.7684 2.00000
185 -4.7344 2.00000
186 -4.7248 2.00000
187 -4.7056 2.00000
188 -4.6999 2.00000
189 -4.6777 2.00000
190 -4.6449 2.00000
191 -4.6320 2.00000
192 -4.6124 2.00000
193 -4.5996 2.00000
194 -4.5728 2.00000
195 -4.5377 2.00000
196 -4.5161 2.00000
197 -4.5016 2.00000
198 -4.4581 2.00000
199 -4.4425 2.00000
200 -4.4135 2.00000
201 -4.3987 2.00000
202 -4.3678 2.00000
203 -4.3566 2.00000
204 -4.3228 2.00000
205 -4.3201 2.00000
206 -4.2864 2.00000
207 -4.2828 2.00000
208 -4.2377 2.00000
209 -4.2314 2.00000
210 -4.2114 2.00000
211 -4.1663 2.00000
212 -4.1488 2.00000
213 -4.1231 2.00000
214 -4.0916 2.00000
215 -4.0741 2.00000
216 -4.0255 2.00000
217 -4.0036 2.00000
218 -3.9828 2.00000
219 -3.9435 2.00000
220 -3.9228 2.00000
221 -3.9078 2.00000
222 -3.9003 2.00000
223 -3.8676 2.00000
224 -3.8360 2.00000
225 -3.8195 2.00000
226 -3.8120 2.00000
227 -3.7810 2.00000
228 -3.7750 2.00000
229 -3.7420 2.00000
230 -3.7311 2.00000
231 -3.7080 2.00000
232 -3.7022 2.00000
233 -3.6544 2.00000
234 -3.6244 2.00000
235 -3.6100 2.00000
236 -3.5886 2.00000
237 -3.5661 2.00000
238 -3.5467 2.00000
239 -3.5194 2.00000
240 -3.5012 2.00000
241 -3.4759 2.00000
242 -3.4710 2.00000
243 -3.4200 2.00000
244 -3.3927 2.00000
245 -3.3811 2.00000
246 -3.3687 2.00000
247 -3.3463 2.00000
248 -3.3222 2.00000
249 -3.3109 2.00000
250 -3.2592 2.00000
251 -3.2493 2.00000
252 -3.2267 2.00000
253 -3.2104 2.00000
254 -3.1911 2.00000
255 -3.1547 2.00000
256 -3.1518 2.00000
257 -3.1351 2.00000
258 -3.1050 2.00000
259 -3.0804 2.00000
260 -3.0679 2.00000
261 -3.0553 2.00000
262 -3.0311 2.00000
263 -3.0139 2.00000
264 -2.9866 2.00000
265 -2.9783 2.00000
266 -2.9656 2.00000
267 -2.9307 2.00000
268 -2.8682 2.00000
269 -2.8432 2.00000
270 -2.8063 2.00000
271 -2.7572 2.00000
272 -2.7325 2.00000
273 -2.6975 2.00000
274 -2.6618 2.00000
275 -2.5722 2.00000
276 -2.5517 2.00000
277 -2.5114 2.00000
278 -2.4590 2.00000
279 -2.4355 2.00000
280 -1.5088 2.00018
281 2.5079 -0.00000
282 3.1198 -0.00000
283 3.6097 -0.00000
284 3.9051 -0.00000
285 4.3400 0.00000
286 4.4478 0.00000
287 4.4797 0.00000
288 4.5387 0.00000
289 4.5968 0.00000
290 4.8062 0.00000
291 4.8443 0.00000
292 4.9344 0.00000
293 5.1553 0.00000
294 5.1910 0.00000
295 5.2282 0.00000
296 5.2972 0.00000
297 5.3391 0.00000
298 5.3815 0.00000
299 5.4388 0.00000
300 5.5017 0.00000
301 5.6224 0.00000
302 5.6610 0.00000
303 5.7302 0.00000
304 5.7367 0.00000
305 5.8182 0.00000
306 5.8736 0.00000
307 5.9406 0.00000
308 6.0252 0.00000
309 6.0669 0.00000
310 6.1154 0.00000
311 6.2098 0.00000
312 6.2184 0.00000
313 6.2399 0.00000
314 6.2467 0.00000
315 6.3273 0.00000
316 6.3563 0.00000
317 6.3684 0.00000
318 6.4153 0.00000
319 6.4307 0.00000
320 6.4448 0.00000
321 6.5421 0.00000
322 6.5733 0.00000
323 6.6068 0.00000
324 6.6121 0.00000
325 6.6339 0.00000
326 6.6524 0.00000
327 6.6696 0.00000
328 6.7559 0.00000
329 6.7729 0.00000
330 6.8018 0.00000
331 6.8128 0.00000
332 6.8442 0.00000
333 6.8825 0.00000
334 6.8992 0.00000
335 6.9055 0.00000
336 6.9378 0.00000
337 6.9701 0.00000
338 7.0216 0.00000
339 7.0247 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4346 2.00000
2 -21.9405 2.00000
3 -21.7971 2.00000
4 -21.7627 2.00000
5 -21.6953 2.00000
6 -21.5926 2.00000
7 -21.5526 2.00000
8 -21.5020 2.00000
9 -21.4191 2.00000
10 -21.3754 2.00000
11 -21.3363 2.00000
12 -21.3142 2.00000
13 -21.2993 2.00000
14 -21.2959 2.00000
15 -21.2715 2.00000
16 -21.2353 2.00000
17 -21.2058 2.00000
18 -21.1640 2.00000
19 -20.9776 2.00000
20 -20.9407 2.00000
21 -20.8529 2.00000
22 -20.8363 2.00000
23 -20.7958 2.00000
24 -20.7785 2.00000
25 -20.6869 2.00000
26 -20.6754 2.00000
27 -20.6379 2.00000
28 -20.6051 2.00000
29 -20.5812 2.00000
30 -20.5041 2.00000
31 -20.4883 2.00000
32 -20.4264 2.00000
33 -20.3873 2.00000
34 -20.3576 2.00000
35 -20.3091 2.00000
36 -20.3004 2.00000
37 -20.2699 2.00000
38 -20.2481 2.00000
39 -20.2128 2.00000
40 -20.2068 2.00000
41 -20.1726 2.00000
42 -20.1378 2.00000
43 -20.0931 2.00000
44 -20.0528 2.00000
45 -20.0219 2.00000
46 -20.0098 2.00000
47 -19.9932 2.00000
48 -19.9785 2.00000
49 -19.9702 2.00000
50 -19.9423 2.00000
51 -19.9342 2.00000
52 -19.9112 2.00000
53 -19.8893 2.00000
54 -19.8755 2.00000
55 -19.8484 2.00000
56 -19.8237 2.00000
57 -19.8176 2.00000
58 -19.7796 2.00000
59 -19.7668 2.00000
60 -19.7555 2.00000
61 -19.7423 2.00000
62 -19.7345 2.00000
63 -19.7307 2.00000
64 -19.6790 2.00000
65 -19.6603 2.00000
66 -19.6549 2.00000
67 -19.5789 2.00000
68 -19.5586 2.00000
69 -19.5386 2.00000
70 -19.3925 2.00000
71 -11.5072 2.00000
72 -11.3817 2.00000
73 -11.2581 2.00000
74 -11.1209 2.00000
75 -10.9850 2.00000
76 -10.9551 2.00000
77 -10.7000 2.00000
78 -10.6601 2.00000
79 -10.6003 2.00000
80 -10.5814 2.00000
81 -10.5578 2.00000
82 -10.5186 2.00000
83 -10.4378 2.00000
84 -10.3697 2.00000
85 -10.0773 2.00000
86 -9.9559 2.00000
87 -9.8888 2.00000
88 -9.7872 2.00000
89 -9.6195 2.00000
90 -9.3138 2.00000
91 -9.2696 2.00000
92 -9.2298 2.00000
93 -9.1987 2.00000
94 -9.1928 2.00000
95 -9.1689 2.00000
96 -9.1092 2.00000
97 -9.0763 2.00000
98 -8.9533 2.00000
99 -8.7921 2.00000
100 -8.7609 2.00000
101 -8.7155 2.00000
102 -8.6818 2.00000
103 -8.6370 2.00000
104 -8.5460 2.00000
105 -8.5040 2.00000
106 -8.3870 2.00000
107 -8.3598 2.00000
108 -8.2463 2.00000
109 -8.1827 2.00000
110 -8.1462 2.00000
111 -8.0914 2.00000
112 -8.0470 2.00000
113 -8.0422 2.00000
114 -8.0282 2.00000
115 -7.9929 2.00000
116 -7.9778 2.00000
117 -7.9556 2.00000
118 -7.9223 2.00000
119 -7.9128 2.00000
120 -7.8865 2.00000
121 -7.8735 2.00000
122 -7.8352 2.00000
123 -7.7989 2.00000
124 -7.7695 2.00000
125 -7.7447 2.00000
126 -7.7380 2.00000
127 -7.7108 2.00000
128 -7.6931 2.00000
129 -7.6616 2.00000
130 -7.6150 2.00000
131 -7.5663 2.00000
132 -7.5234 2.00000
133 -7.5147 2.00000
134 -7.4944 2.00000
135 -7.4638 2.00000
136 -7.4366 2.00000
137 -7.4207 2.00000
138 -7.3410 2.00000
139 -7.2417 2.00000
140 -7.0719 2.00000
141 -6.9295 2.00000
142 -6.6723 2.00000
143 -6.2202 2.00000
144 -6.0282 2.00000
145 -5.9281 2.00000
146 -5.8108 2.00000
147 -5.7550 2.00000
148 -5.7359 2.00000
149 -5.7123 2.00000
150 -5.6614 2.00000
151 -5.6479 2.00000
152 -5.5999 2.00000
153 -5.5662 2.00000
154 -5.5282 2.00000
155 -5.5115 2.00000
156 -5.4497 2.00000
157 -5.4034 2.00000
158 -5.3816 2.00000
159 -5.3546 2.00000
160 -5.3456 2.00000
161 -5.3338 2.00000
162 -5.3008 2.00000
163 -5.2843 2.00000
164 -5.2476 2.00000
165 -5.2354 2.00000
166 -5.2200 2.00000
167 -5.1872 2.00000
168 -5.1672 2.00000
169 -5.1360 2.00000
170 -5.1257 2.00000
171 -5.0973 2.00000
172 -5.0766 2.00000
173 -5.0465 2.00000
174 -5.0379 2.00000
175 -5.0124 2.00000
176 -5.0022 2.00000
177 -4.9894 2.00000
178 -4.9542 2.00000
179 -4.9239 2.00000
180 -4.8720 2.00000
181 -4.8338 2.00000
182 -4.8237 2.00000
183 -4.7771 2.00000
184 -4.7676 2.00000
185 -4.7357 2.00000
186 -4.7028 2.00000
187 -4.6907 2.00000
188 -4.6794 2.00000
189 -4.6571 2.00000
190 -4.6326 2.00000
191 -4.6236 2.00000
192 -4.5841 2.00000
193 -4.5300 2.00000
194 -4.5264 2.00000
195 -4.5151 2.00000
196 -4.4974 2.00000
197 -4.4736 2.00000
198 -4.4628 2.00000
199 -4.4280 2.00000
200 -4.4123 2.00000
201 -4.3854 2.00000
202 -4.3601 2.00000
203 -4.3465 2.00000
204 -4.3136 2.00000
205 -4.2873 2.00000
206 -4.2773 2.00000
207 -4.2518 2.00000
208 -4.2326 2.00000
209 -4.2215 2.00000
210 -4.2041 2.00000
211 -4.1634 2.00000
212 -4.1329 2.00000
213 -4.1197 2.00000
214 -4.0945 2.00000
215 -4.0753 2.00000
216 -4.0636 2.00000
217 -4.0559 2.00000
218 -4.0323 2.00000
219 -3.9597 2.00000
220 -3.9484 2.00000
221 -3.9154 2.00000
222 -3.8733 2.00000
223 -3.8628 2.00000
224 -3.8546 2.00000
225 -3.8366 2.00000
226 -3.8229 2.00000
227 -3.7984 2.00000
228 -3.7772 2.00000
229 -3.7656 2.00000
230 -3.7407 2.00000
231 -3.7196 2.00000
232 -3.6998 2.00000
233 -3.6727 2.00000
234 -3.6560 2.00000
235 -3.6546 2.00000
236 -3.6124 2.00000
237 -3.5962 2.00000
238 -3.5719 2.00000
239 -3.5454 2.00000
240 -3.5089 2.00000
241 -3.4978 2.00000
242 -3.4316 2.00000
243 -3.4140 2.00000
244 -3.3617 2.00000
245 -3.3516 2.00000
246 -3.3406 2.00000
247 -3.3180 2.00000
248 -3.3058 2.00000
249 -3.2934 2.00000
250 -3.2841 2.00000
251 -3.2418 2.00000
252 -3.2281 2.00000
253 -3.2065 2.00000
254 -3.1701 2.00000
255 -3.1473 2.00000
256 -3.1338 2.00000
257 -3.1207 2.00000
258 -3.0843 2.00000
259 -3.0805 2.00000
260 -3.0619 2.00000
261 -3.0484 2.00000
262 -3.0238 2.00000
263 -3.0094 2.00000
264 -2.9951 2.00000
265 -2.9853 2.00000
266 -2.9362 2.00000
267 -2.9244 2.00000
268 -2.8826 2.00000
269 -2.8739 2.00000
270 -2.7958 2.00000
271 -2.7888 2.00000
272 -2.7469 2.00000
273 -2.6605 2.00000
274 -2.6427 2.00000
275 -2.5937 2.00000
276 -2.5641 2.00000
277 -2.5252 2.00000
278 -2.4771 2.00000
279 -2.4626 2.00000
280 -1.5083 1.99907
281 2.7773 -0.00000
282 3.5402 -0.00000
283 3.6434 -0.00000
284 3.6830 -0.00000
285 3.9587 -0.00000
286 4.1715 0.00000
287 4.3054 0.00000
288 4.6835 0.00000
289 4.7338 0.00000
290 4.7609 0.00000
291 4.7727 0.00000
292 4.8080 0.00000
293 4.9092 0.00000
294 5.1066 0.00000
295 5.1489 0.00000
296 5.2761 0.00000
297 5.3606 0.00000
298 5.4744 0.00000
299 5.5472 0.00000
300 5.6213 0.00000
301 5.6651 0.00000
302 5.7372 0.00000
303 5.7576 0.00000
304 5.7808 0.00000
305 5.8602 0.00000
306 5.9111 0.00000
307 5.9496 0.00000
308 6.0093 0.00000
309 6.0795 0.00000
310 6.1174 0.00000
311 6.1351 0.00000
312 6.1796 0.00000
313 6.2514 0.00000
314 6.3132 0.00000
315 6.3519 0.00000
316 6.3859 0.00000
317 6.4085 0.00000
318 6.4556 0.00000
319 6.4834 0.00000
320 6.5489 0.00000
321 6.5563 0.00000
322 6.5763 0.00000
323 6.6200 0.00000
324 6.6335 0.00000
325 6.6526 0.00000
326 6.7038 0.00000
327 6.7455 0.00000
328 6.7641 0.00000
329 6.7923 0.00000
330 6.8029 0.00000
331 6.8288 0.00000
332 6.8521 0.00000
333 6.8707 0.00000
334 6.8993 0.00000
335 6.9083 0.00000
336 6.9502 0.00000
337 6.9572 0.00000
338 6.9881 0.00000
339 7.0219 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.4371 2.00000
2 -21.9040 2.00000
3 -21.8402 2.00000
4 -21.7555 2.00000
5 -21.7232 2.00000
6 -21.5697 2.00000
7 -21.5431 2.00000
8 -21.4750 2.00000
9 -21.4338 2.00000
10 -21.3659 2.00000
11 -21.3597 2.00000
12 -21.3331 2.00000
13 -21.2910 2.00000
14 -21.2777 2.00000
15 -21.2621 2.00000
16 -21.2408 2.00000
17 -21.2191 2.00000
18 -21.0881 2.00000
19 -21.0286 2.00000
20 -20.9697 2.00000
21 -20.8878 2.00000
22 -20.8515 2.00000
23 -20.7921 2.00000
24 -20.7485 2.00000
25 -20.6978 2.00000
26 -20.6814 2.00000
27 -20.6291 2.00000
28 -20.5753 2.00000
29 -20.5621 2.00000
30 -20.5432 2.00000
31 -20.4917 2.00000
32 -20.4246 2.00000
33 -20.4034 2.00000
34 -20.3722 2.00000
35 -20.3311 2.00000
36 -20.3047 2.00000
37 -20.2452 2.00000
38 -20.2262 2.00000
39 -20.2239 2.00000
40 -20.2091 2.00000
41 -20.1740 2.00000
42 -20.1265 2.00000
43 -20.0661 2.00000
44 -20.0543 2.00000
45 -20.0309 2.00000
46 -20.0075 2.00000
47 -19.9952 2.00000
48 -19.9766 2.00000
49 -19.9449 2.00000
50 -19.9338 2.00000
51 -19.8975 2.00000
52 -19.8889 2.00000
53 -19.8803 2.00000
54 -19.8657 2.00000
55 -19.8492 2.00000
56 -19.8321 2.00000
57 -19.8151 2.00000
58 -19.7937 2.00000
59 -19.7799 2.00000
60 -19.7767 2.00000
61 -19.7553 2.00000
62 -19.7382 2.00000
63 -19.6950 2.00000
64 -19.6736 2.00000
65 -19.6601 2.00000
66 -19.6394 2.00000
67 -19.6309 2.00000
68 -19.6034 2.00000
69 -19.5234 2.00000
70 -19.3919 2.00000
71 -11.5476 2.00000
72 -11.4381 2.00000
73 -11.2516 2.00000
74 -11.0603 2.00000
75 -10.9320 2.00000
76 -10.9227 2.00000
77 -10.7536 2.00000
78 -10.6552 2.00000
79 -10.6004 2.00000
80 -10.5268 2.00000
81 -10.5194 2.00000
82 -10.5035 2.00000
83 -10.4758 2.00000
84 -10.4574 2.00000
85 -9.9890 2.00000
86 -9.9563 2.00000
87 -9.9291 2.00000
88 -9.8781 2.00000
89 -9.4313 2.00000
90 -9.3511 2.00000
91 -9.3242 2.00000
92 -9.2656 2.00000
93 -9.2135 2.00000
94 -9.2030 2.00000
95 -9.1298 2.00000
96 -9.1170 2.00000
97 -9.1038 2.00000
98 -8.8913 2.00000
99 -8.8313 2.00000
100 -8.7244 2.00000
101 -8.5993 2.00000
102 -8.5611 2.00000
103 -8.5016 2.00000
104 -8.4674 2.00000
105 -8.4439 2.00000
106 -8.4370 2.00000
107 -8.4062 2.00000
108 -8.3675 2.00000
109 -8.3424 2.00000
110 -8.2986 2.00000
111 -8.1766 2.00000
112 -8.1500 2.00000
113 -8.0871 2.00000
114 -8.0750 2.00000
115 -8.0171 2.00000
116 -7.9638 2.00000
117 -7.9612 2.00000
118 -7.9288 2.00000
119 -7.8664 2.00000
120 -7.8549 2.00000
121 -7.8328 2.00000
122 -7.8042 2.00000
123 -7.7949 2.00000
124 -7.7697 2.00000
125 -7.7465 2.00000
126 -7.7198 2.00000
127 -7.7063 2.00000
128 -7.6862 2.00000
129 -7.6321 2.00000
130 -7.6026 2.00000
131 -7.5932 2.00000
132 -7.5712 2.00000
133 -7.5234 2.00000
134 -7.5049 2.00000
135 -7.4699 2.00000
136 -7.3921 2.00000
137 -7.3748 2.00000
138 -7.3615 2.00000
139 -7.2237 2.00000
140 -7.1512 2.00000
141 -6.9508 2.00000
142 -6.6217 2.00000
143 -6.2416 2.00000
144 -6.0062 2.00000
145 -5.9465 2.00000
146 -5.8612 2.00000
147 -5.7308 2.00000
148 -5.6547 2.00000
149 -5.6399 2.00000
150 -5.5955 2.00000
151 -5.5935 2.00000
152 -5.5609 2.00000
153 -5.5507 2.00000
154 -5.5353 2.00000
155 -5.5176 2.00000
156 -5.4759 2.00000
157 -5.4578 2.00000
158 -5.4114 2.00000
159 -5.3982 2.00000
160 -5.3858 2.00000
161 -5.3569 2.00000
162 -5.3196 2.00000
163 -5.2934 2.00000
164 -5.2415 2.00000
165 -5.2022 2.00000
166 -5.1784 2.00000
167 -5.1705 2.00000
168 -5.1543 2.00000
169 -5.1351 2.00000
170 -5.1088 2.00000
171 -5.0801 2.00000
172 -5.0653 2.00000
173 -5.0363 2.00000
174 -5.0129 2.00000
175 -5.0044 2.00000
176 -4.9618 2.00000
177 -4.9270 2.00000
178 -4.9096 2.00000
179 -4.8934 2.00000
180 -4.8479 2.00000
181 -4.8250 2.00000
182 -4.8142 2.00000
183 -4.8001 2.00000
184 -4.7840 2.00000
185 -4.7690 2.00000
186 -4.7439 2.00000
187 -4.7279 2.00000
188 -4.6986 2.00000
189 -4.6855 2.00000
190 -4.6497 2.00000
191 -4.6365 2.00000
192 -4.6007 2.00000
193 -4.5851 2.00000
194 -4.5695 2.00000
195 -4.5391 2.00000
196 -4.5141 2.00000
197 -4.4925 2.00000
198 -4.4701 2.00000
199 -4.4428 2.00000
200 -4.4153 2.00000
201 -4.3838 2.00000
202 -4.3534 2.00000
203 -4.3251 2.00000
204 -4.3017 2.00000
205 -4.2850 2.00000
206 -4.2649 2.00000
207 -4.2343 2.00000
208 -4.2116 2.00000
209 -4.1966 2.00000
210 -4.1471 2.00000
211 -4.1331 2.00000
212 -4.1247 2.00000
213 -4.1178 2.00000
214 -4.0915 2.00000
215 -4.0756 2.00000
216 -4.0468 2.00000
217 -4.0258 2.00000
218 -3.9995 2.00000
219 -3.9967 2.00000
220 -3.9742 2.00000
221 -3.9691 2.00000
222 -3.9360 2.00000
223 -3.9161 2.00000
224 -3.8913 2.00000
225 -3.8768 2.00000
226 -3.8271 2.00000
227 -3.7986 2.00000
228 -3.7799 2.00000
229 -3.7281 2.00000
230 -3.7127 2.00000
231 -3.6904 2.00000
232 -3.6837 2.00000
233 -3.6776 2.00000
234 -3.6412 2.00000
235 -3.5974 2.00000
236 -3.5885 2.00000
237 -3.5842 2.00000
238 -3.5528 2.00000
239 -3.4936 2.00000
240 -3.4834 2.00000
241 -3.4562 2.00000
242 -3.4315 2.00000
243 -3.4230 2.00000
244 -3.4149 2.00000
245 -3.3867 2.00000
246 -3.3221 2.00000
247 -3.3209 2.00000
248 -3.2919 2.00000
249 -3.2771 2.00000
250 -3.2740 2.00000
251 -3.2460 2.00000
252 -3.2394 2.00000
253 -3.2156 2.00000
254 -3.2065 2.00000
255 -3.1668 2.00000
256 -3.1471 2.00000
257 -3.1381 2.00000
258 -3.1231 2.00000
259 -3.1040 2.00000
260 -3.1015 2.00000
261 -3.0703 2.00000
262 -3.0348 2.00000
263 -2.9950 2.00000
264 -2.9721 2.00000
265 -2.9559 2.00000
266 -2.9347 2.00000
267 -2.9126 2.00000
268 -2.8885 2.00000
269 -2.8810 2.00000
270 -2.8561 2.00000
271 -2.7706 2.00000
272 -2.7263 2.00000
273 -2.6798 2.00000
274 -2.6329 2.00000
275 -2.6244 2.00000
276 -2.5510 2.00000
277 -2.4947 2.00000
278 -2.4896 2.00000
279 -2.4571 2.00000
280 -1.5092 2.00099
281 2.9942 -0.00000
282 3.2069 -0.00000
283 3.6113 -0.00000
284 3.6506 -0.00000
285 4.0769 0.00000
286 4.0911 0.00000
287 4.2404 0.00000
288 4.6074 0.00000
289 4.7433 0.00000
290 4.7614 0.00000
291 4.8025 0.00000
292 4.8614 0.00000
293 5.1008 0.00000
294 5.1454 0.00000
295 5.2893 0.00000
296 5.3273 0.00000
297 5.4463 0.00000
298 5.4950 0.00000
299 5.5143 0.00000
300 5.5749 0.00000
301 5.6128 0.00000
302 5.6609 0.00000
303 5.6775 0.00000
304 5.7464 0.00000
305 5.8803 0.00000
306 5.9024 0.00000
307 5.9309 0.00000
308 5.9438 0.00000
309 6.0260 0.00000
310 6.0658 0.00000
311 6.1756 0.00000
312 6.2339 0.00000
313 6.2593 0.00000
314 6.3146 0.00000
315 6.3711 0.00000
316 6.4049 0.00000
317 6.4443 0.00000
318 6.4502 0.00000
319 6.4750 0.00000
320 6.4853 0.00000
321 6.5228 0.00000
322 6.5467 0.00000
323 6.6081 0.00000
324 6.6344 0.00000
325 6.6615 0.00000
326 6.6873 0.00000
327 6.6915 0.00000
328 6.7446 0.00000
329 6.7668 0.00000
330 6.7999 0.00000
331 6.8319 0.00000
332 6.8393 0.00000
333 6.8597 0.00000
334 6.9258 0.00000
335 6.9442 0.00000
336 6.9613 0.00000
337 6.9940 0.00000
338 7.0541 0.00000
339 7.0824 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.4221 2.00000
2 -21.9201 2.00000
3 -21.8474 2.00000
4 -21.7113 2.00000
5 -21.6500 2.00000
6 -21.6388 2.00000
7 -21.5563 2.00000
8 -21.4951 2.00000
9 -21.4765 2.00000
10 -21.4437 2.00000
11 -21.3892 2.00000
12 -21.3582 2.00000
13 -21.3019 2.00000
14 -21.2774 2.00000
15 -21.2139 2.00000
16 -21.1783 2.00000
17 -21.1327 2.00000
18 -21.0952 2.00000
19 -21.0712 2.00000
20 -20.9690 2.00000
21 -20.9273 2.00000
22 -20.8979 2.00000
23 -20.8012 2.00000
24 -20.7560 2.00000
25 -20.7118 2.00000
26 -20.6633 2.00000
27 -20.6159 2.00000
28 -20.5441 2.00000
29 -20.5042 2.00000
30 -20.4816 2.00000
31 -20.4599 2.00000
32 -20.4137 2.00000
33 -20.4074 2.00000
34 -20.3750 2.00000
35 -20.3345 2.00000
36 -20.2972 2.00000
37 -20.2498 2.00000
38 -20.1954 2.00000
39 -20.1925 2.00000
40 -20.1498 2.00000
41 -20.1161 2.00000
42 -20.1094 2.00000
43 -20.0991 2.00000
44 -20.0789 2.00000
45 -20.0647 2.00000
46 -20.0367 2.00000
47 -20.0033 2.00000
48 -19.9806 2.00000
49 -19.9677 2.00000
50 -19.9492 2.00000
51 -19.9286 2.00000
52 -19.8907 2.00000
53 -19.8817 2.00000
54 -19.8749 2.00000
55 -19.8496 2.00000
56 -19.8392 2.00000
57 -19.8123 2.00000
58 -19.7974 2.00000
59 -19.7781 2.00000
60 -19.7618 2.00000
61 -19.7506 2.00000
62 -19.7467 2.00000
63 -19.7377 2.00000
64 -19.7298 2.00000
65 -19.6471 2.00000
66 -19.6311 2.00000
67 -19.6240 2.00000
68 -19.6014 2.00000
69 -19.5231 2.00000
70 -19.3922 2.00000
71 -11.4210 2.00000
72 -11.2153 2.00000
73 -11.1481 2.00000
74 -11.1221 2.00000
75 -11.0740 2.00000
76 -10.9186 2.00000
77 -10.8786 2.00000
78 -10.8433 2.00000
79 -10.7578 2.00000
80 -10.7123 2.00000
81 -10.5164 2.00000
82 -10.4277 2.00000
83 -10.3395 2.00000
84 -10.2945 2.00000
85 -10.0147 2.00000
86 -9.9910 2.00000
87 -9.8542 2.00000
88 -9.7395 2.00000
89 -9.5282 2.00000
90 -9.4751 2.00000
91 -9.4141 2.00000
92 -9.2840 2.00000
93 -9.2711 2.00000
94 -9.1211 2.00000
95 -9.0967 2.00000
96 -8.9823 2.00000
97 -8.9060 2.00000
98 -8.8031 2.00000
99 -8.7918 2.00000
100 -8.7799 2.00000
101 -8.7180 2.00000
102 -8.6851 2.00000
103 -8.6375 2.00000
104 -8.4969 2.00000
105 -8.4601 2.00000
106 -8.4387 2.00000
107 -8.4316 2.00000
108 -8.3644 2.00000
109 -8.3327 2.00000
110 -8.2447 2.00000
111 -8.1866 2.00000
112 -8.1207 2.00000
113 -8.0232 2.00000
114 -7.9906 2.00000
115 -7.9737 2.00000
116 -7.9562 2.00000
117 -7.9446 2.00000
118 -7.9169 2.00000
119 -7.8899 2.00000
120 -7.8727 2.00000
121 -7.8489 2.00000
122 -7.8213 2.00000
123 -7.8023 2.00000
124 -7.7782 2.00000
125 -7.7736 2.00000
126 -7.7204 2.00000
127 -7.6884 2.00000
128 -7.6565 2.00000
129 -7.6483 2.00000
130 -7.6407 2.00000
131 -7.6020 2.00000
132 -7.5678 2.00000
133 -7.5144 2.00000
134 -7.5130 2.00000
135 -7.4571 2.00000
136 -7.4498 2.00000
137 -7.4005 2.00000
138 -7.3880 2.00000
139 -7.2191 2.00000
140 -7.0958 2.00000
141 -6.9454 2.00000
142 -6.6695 2.00000
143 -6.1695 2.00000
144 -6.0224 2.00000
145 -5.9212 2.00000
146 -5.8474 2.00000
147 -5.7297 2.00000
148 -5.7138 2.00000
149 -5.6543 2.00000
150 -5.6240 2.00000
151 -5.5985 2.00000
152 -5.5535 2.00000
153 -5.5498 2.00000
154 -5.5112 2.00000
155 -5.5026 2.00000
156 -5.4575 2.00000
157 -5.4242 2.00000
158 -5.4017 2.00000
159 -5.3748 2.00000
160 -5.3333 2.00000
161 -5.3170 2.00000
162 -5.3006 2.00000
163 -5.2646 2.00000
164 -5.2478 2.00000
165 -5.2266 2.00000
166 -5.2172 2.00000
167 -5.2134 2.00000
168 -5.1839 2.00000
169 -5.1491 2.00000
170 -5.1333 2.00000
171 -5.1178 2.00000
172 -5.0800 2.00000
173 -5.0441 2.00000
174 -5.0125 2.00000
175 -4.9854 2.00000
176 -4.9359 2.00000
177 -4.9271 2.00000
178 -4.9001 2.00000
179 -4.8833 2.00000
180 -4.8523 2.00000
181 -4.8405 2.00000
182 -4.8197 2.00000
183 -4.8095 2.00000
184 -4.7814 2.00000
185 -4.7755 2.00000
186 -4.7574 2.00000
187 -4.7426 2.00000
188 -4.7247 2.00000
189 -4.6763 2.00000
190 -4.6583 2.00000
191 -4.6336 2.00000
192 -4.6041 2.00000
193 -4.5724 2.00000
194 -4.5431 2.00000
195 -4.5035 2.00000
196 -4.4702 2.00000
197 -4.4430 2.00000
198 -4.4289 2.00000
199 -4.4095 2.00000
200 -4.3952 2.00000
201 -4.3703 2.00000
202 -4.3422 2.00000
203 -4.3256 2.00000
204 -4.3025 2.00000
205 -4.2600 2.00000
206 -4.2533 2.00000
207 -4.2220 2.00000
208 -4.2124 2.00000
209 -4.2021 2.00000
210 -4.1782 2.00000
211 -4.1684 2.00000
212 -4.1502 2.00000
213 -4.1356 2.00000
214 -4.1237 2.00000
215 -4.1045 2.00000
216 -4.0521 2.00000
217 -4.0077 2.00000
218 -3.9934 2.00000
219 -3.9612 2.00000
220 -3.9544 2.00000
221 -3.9489 2.00000
222 -3.9129 2.00000
223 -3.8895 2.00000
224 -3.8808 2.00000
225 -3.8633 2.00000
226 -3.8610 2.00000
227 -3.8162 2.00000
228 -3.7960 2.00000
229 -3.7712 2.00000
230 -3.7695 2.00000
231 -3.7206 2.00000
232 -3.7003 2.00000
233 -3.6752 2.00000
234 -3.6704 2.00000
235 -3.6612 2.00000
236 -3.6119 2.00000
237 -3.5937 2.00000
238 -3.5561 2.00000
239 -3.5403 2.00000
240 -3.5132 2.00000
241 -3.4878 2.00000
242 -3.4719 2.00000
243 -3.4157 2.00000
244 -3.3938 2.00000
245 -3.3510 2.00000
246 -3.3394 2.00000
247 -3.3208 2.00000
248 -3.2639 2.00000
249 -3.2358 2.00000
250 -3.2289 2.00000
251 -3.2253 2.00000
252 -3.2135 2.00000
253 -3.2005 2.00000
254 -3.1719 2.00000
255 -3.1492 2.00000
256 -3.1412 2.00000
257 -3.1189 2.00000
258 -3.1131 2.00000
259 -3.1011 2.00000
260 -3.0751 2.00000
261 -3.0633 2.00000
262 -3.0395 2.00000
263 -2.9968 2.00000
264 -2.9616 2.00000
265 -2.9463 2.00000
266 -2.9399 2.00000
267 -2.9213 2.00000
268 -2.8898 2.00000
269 -2.8796 2.00000
270 -2.8776 2.00000
271 -2.7932 2.00000
272 -2.7435 2.00000
273 -2.7219 2.00000
274 -2.5835 2.00000
275 -2.5683 2.00000
276 -2.5615 2.00000
277 -2.5465 2.00000
278 -2.5128 2.00000
279 -2.4954 2.00000
280 -1.5086 1.99975
281 3.1915 -0.00000
282 3.4484 -0.00000
283 3.8945 -0.00000
284 4.0371 0.00000
285 4.0538 0.00000
286 4.0761 0.00000
287 4.1065 0.00000
288 4.2037 0.00000
289 4.4265 0.00000
290 4.4947 0.00000
291 4.6346 0.00000
292 4.7220 0.00000
293 4.8503 0.00000
294 4.9925 0.00000
295 5.1052 0.00000
296 5.2546 0.00000
297 5.3297 0.00000
298 5.3755 0.00000
299 5.4781 0.00000
300 5.5745 0.00000
301 5.6381 0.00000
302 5.6564 0.00000
303 5.7308 0.00000
304 5.8146 0.00000
305 5.9232 0.00000
306 5.9928 0.00000
307 6.0310 0.00000
308 6.1071 0.00000
309 6.1481 0.00000
310 6.2151 0.00000
311 6.2933 0.00000
312 6.2998 0.00000
313 6.3639 0.00000
314 6.3840 0.00000
315 6.4109 0.00000
316 6.4587 0.00000
317 6.4807 0.00000
318 6.5166 0.00000
319 6.5413 0.00000
320 6.5696 0.00000
321 6.5987 0.00000
322 6.6087 0.00000
323 6.6715 0.00000
324 6.7093 0.00000
325 6.7242 0.00000
326 6.7468 0.00000
327 6.7809 0.00000
328 6.7861 0.00000
329 6.8136 0.00000
330 6.8585 0.00000
331 6.8754 0.00000
332 6.8787 0.00000
333 6.9102 0.00000
334 6.9206 0.00000
335 6.9553 0.00000
336 6.9760 0.00000
337 7.0034 0.00000
338 7.0299 0.00000
339 7.0627 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
19.210 26.806 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.806 37.411 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
-0.000 -0.001 -0.000 4.283 -0.000 -0.000 7.988 -0.000
-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.988
-0.004 -0.005 7.988 -0.000 0.000 14.908 -0.001 0.000
-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.907 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.907
total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.199 0.015 0.076 -0.081 -0.007 -0.034
-7.078 3.881 -0.117 -0.010 -0.042 0.047 0.004 0.019
0.199 -0.117 5.979 0.060 -0.120 -1.969 -0.016 0.046
0.015 -0.010 0.060 6.441 0.021 -0.016 -2.147 -0.009
0.076 -0.042 -0.120 0.021 5.977 0.046 -0.009 -1.965
-0.081 0.047 -1.969 -0.016 0.046 0.668 0.005 -0.018
-0.007 0.004 -0.016 -2.147 -0.009 0.005 0.736 0.003
-0.034 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57596.85014 57520.91717-69069.69441 -44.54028 391.23975 -143.29760
Hartree 67544.55483 67225.42488-56796.92679 12.53186 440.35276 -93.50981
E(xc) -2611.44901 -2610.09529 -2611.42091 0.68279 -0.12463 -0.44578
Local ************************117965.20419 45.77951 -852.24479 203.49228
n-local -801.51848 -795.02351 -783.14766 -10.18627 -5.58703 1.43411
augment 335.55076 332.27810 330.01066 0.36012 1.92301 1.87777
Kinetic 10532.92705 10481.42929 10444.26744 4.29727 29.19719 26.30535
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.8197560 -21.7307013 -38.1102776 8.9249967 4.7562474 -4.1436822
in kB -12.1142886 -15.6513559 -27.4486087 6.4281543 3.4256474 -2.9844524
external PRESSURE = -18.4047510 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
-----------------------------------------------------------------------------------------------
0.460E+01 0.110E+02 0.734E+02 -.413E+01 -.102E+02 -.733E+02 -.452E+00 -.735E+00 -.351E-01 -.561E-04 -.150E-03 -.383E-03
0.236E+01 0.779E+01 0.231E+03 -.252E+01 -.758E+01 -.231E+03 0.832E-01 -.259E+00 -.318E+00 -.803E-05 -.875E-05 0.974E-04
0.454E+02 0.574E+02 -.454E+03 -.452E+02 -.586E+02 0.454E+03 -.407E+00 0.101E+01 -.344E+00 -.805E-04 -.686E-04 0.258E-03
0.236E+01 -.913E+01 0.508E+03 -.268E+01 0.118E+02 -.509E+03 0.321E+00 -.271E+01 0.146E+01 0.506E-04 -.187E-03 0.632E-03
0.169E+02 -.119E+01 -.769E+02 -.141E+02 0.237E+01 0.775E+02 -.278E+01 -.690E+00 -.110E+01 0.789E-04 0.140E-03 -.384E-03
0.818E+01 0.268E+00 0.375E+03 -.800E+01 -.909E-01 -.375E+03 -.195E+00 -.159E+00 0.285E+00 -.126E-03 -.923E-05 0.555E-03
-.592E+01 0.233E+01 -.213E+03 -.476E+00 -.912E-02 0.214E+03 0.639E+01 -.238E+01 -.117E+01 -.255E-03 0.131E-04 -.200E-03
-.455E+00 0.142E-01 0.740E+02 0.344E+00 -.194E+00 -.738E+02 0.991E-02 -.268E-01 0.168E-01 -.118E-04 0.457E-04 -.290E-03
-.246E+00 0.562E+01 0.227E+03 0.127E+00 -.527E+01 -.227E+03 0.961E-01 -.352E+00 -.264E+00 -.442E-04 0.120E-04 0.122E-03
0.230E+02 -.727E+02 -.464E+03 -.257E+02 0.707E+02 0.461E+03 0.277E+01 0.190E+01 0.275E+01 -.256E-03 0.183E-03 0.228E-03
0.315E+01 -.145E+02 0.509E+03 -.338E+01 0.171E+02 -.511E+03 0.230E+00 -.262E+01 0.160E+01 -.164E-04 0.322E-04 0.226E-03
0.961E+01 0.337E+01 -.104E+03 -.903E+01 -.381E+01 0.103E+03 -.172E+00 0.268E+00 0.888E+00 0.247E-04 0.155E-04 -.551E-03
0.665E+01 -.217E+01 0.373E+03 -.659E+01 0.216E+01 -.374E+03 -.745E-01 -.233E-01 0.368E+00 -.856E-04 0.444E-04 0.554E-03
0.509E+01 0.244E+02 -.269E+03 -.434E+01 -.227E+02 0.270E+03 -.700E+00 -.163E+01 -.166E+01 0.620E-04 -.971E-04 -.205E-03
-.380E+01 -.166E+01 0.815E+02 0.386E+01 0.119E+01 -.819E+02 -.430E-01 0.420E+00 0.249E+00 0.112E-04 -.153E-03 -.434E-03
-.654E+01 0.635E+01 0.227E+03 0.654E+01 -.607E+01 -.227E+03 0.809E-01 -.313E+00 0.240E+00 0.954E-05 -.194E-04 0.923E-04
-.467E+02 0.891E+02 -.493E+03 0.438E+02 -.851E+02 0.490E+03 0.298E+01 -.397E+01 0.252E+01 -.224E-04 -.124E-03 0.789E-04
-.589E+01 -.433E+01 0.511E+03 0.550E+01 0.713E+01 -.513E+03 0.430E+00 -.282E+01 0.157E+01 -.208E-04 -.533E-04 0.389E-03
0.152E+01 -.166E+02 -.641E+02 -.224E+01 0.178E+02 0.636E+02 0.464E+00 -.351E+00 0.223E+00 0.656E-04 0.205E-03 -.535E-03
-.129E+01 0.700E+00 0.381E+03 0.132E+01 -.675E+00 -.380E+03 -.180E-01 0.314E-01 -.339E+00 0.127E-03 -.106E-03 0.564E-03
-.123E+02 -.225E+02 -.227E+03 0.149E+02 0.222E+02 0.225E+03 -.266E+01 0.223E+00 0.156E+01 0.473E-04 0.102E-03 -.250E-03
-.258E+01 -.852E+01 0.748E+02 0.240E+01 0.753E+01 -.745E+02 0.120E+00 0.910E+00 -.213E+00 -.312E-04 -.192E-04 -.214E-03
-.825E-01 0.450E+01 0.232E+03 0.450E+00 -.429E+01 -.232E+03 -.312E+00 -.195E+00 0.243E+00 0.376E-04 -.322E-04 0.128E-03
-.446E+02 -.765E+02 -.473E+03 0.398E+02 0.778E+02 0.477E+03 0.484E+01 -.126E+01 -.376E+01 -.104E-03 0.239E-05 0.426E-03
-.663E+01 -.679E+01 0.512E+03 0.611E+01 0.957E+01 -.513E+03 0.567E+00 -.279E+01 0.159E+01 -.329E-06 0.138E-03 0.336E-03
-.343E+01 0.408E+01 -.103E+03 0.229E+01 -.558E+01 0.101E+03 0.150E+01 0.842E+00 0.248E+01 0.583E-04 -.907E-04 -.438E-03
-.267E+01 -.642E+01 0.385E+03 0.246E+01 0.606E+01 -.385E+03 0.216E+00 0.365E+00 -.765E-01 0.119E-03 0.414E-04 0.541E-03
-.261E+02 0.144E+02 -.280E+03 0.235E+02 -.152E+02 0.279E+03 0.270E+01 0.990E+00 0.827E+00 -.881E-04 -.542E-04 -.172E-03
-.279E+02 0.226E+02 -.553E+03 0.315E+02 -.224E+02 0.551E+03 -.361E+01 -.396E+00 0.249E+01 0.176E-03 0.210E-03 0.546E-03
-.846E+01 0.739E+02 -.569E+03 0.567E+01 -.721E+02 0.567E+03 0.264E+01 -.189E+01 0.266E+01 -.126E-03 0.366E-04 0.842E-03
0.230E+02 -.264E+02 -.573E+03 -.181E+02 0.250E+02 0.569E+03 -.492E+01 0.123E+01 0.370E+01 -.586E-04 -.780E-04 0.788E-03
0.766E+02 -.483E+02 0.902E+03 -.964E+02 0.413E+02 -.928E+03 0.198E+02 0.691E+01 0.256E+02 -.491E-05 -.263E-03 -.147E-03
0.513E+02 -.248E+02 -.116E+03 -.616E+02 0.370E+02 0.128E+03 0.102E+02 -.122E+02 -.128E+02 -.426E-04 -.199E-03 -.760E-03
0.108E+03 0.535E+01 0.457E+03 -.132E+03 -.707E+01 -.457E+03 0.240E+02 0.173E+01 -.271E+00 -.154E-03 -.442E-05 0.633E-03
0.868E+02 0.987E+02 -.341E+03 -.952E+02 -.109E+03 0.322E+03 0.847E+01 0.103E+02 0.188E+02 -.949E-04 -.349E-03 -.358E-03
-.379E+02 0.794E+02 0.863E+03 0.313E+02 -.109E+03 -.848E+03 0.656E+01 0.291E+02 -.145E+02 -.202E-03 0.398E-04 -.242E-03
-.623E+02 -.291E+02 0.695E+02 0.807E+02 0.387E+02 -.785E+02 -.184E+02 -.973E+01 0.891E+01 -.134E-03 -.533E-04 -.696E-03
-.857E+02 0.650E+01 0.447E+03 0.107E+03 -.907E+01 -.447E+03 -.211E+02 0.250E+01 -.833E-01 0.135E-04 -.142E-03 0.695E-03
0.363E+02 -.269E+02 -.615E+03 -.293E+02 0.133E+02 0.631E+03 -.701E+01 0.135E+02 -.157E+02 -.646E-04 0.476E-03 0.292E-03
0.168E+02 0.975E+02 0.708E+03 -.204E+02 -.120E+03 -.712E+03 0.369E+01 0.230E+02 0.435E+01 0.839E-05 -.513E-04 0.735E-03
0.647E+02 -.887E+01 -.914E+02 -.789E+02 0.570E+01 0.759E+02 0.136E+02 0.251E+01 0.168E+02 0.119E-03 0.188E-03 -.109E-02
0.167E+02 -.936E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.175E+01 -.212E+02 -.445E+01 -.328E-03 -.597E-04 0.651E-03
0.478E+02 -.889E+02 -.326E+03 -.531E+02 0.106E+03 0.342E+03 0.528E+01 -.170E+02 -.161E+02 -.159E-03 0.172E-03 -.778E-03
-.213E+02 0.977E+02 0.159E+03 0.282E+02 -.119E+03 -.150E+03 -.680E+01 0.217E+02 -.902E+01 -.316E-04 -.579E-04 -.172E-03
0.812E+02 0.891E+02 -.860E+03 -.842E+02 -.727E+02 0.890E+03 0.300E+01 -.164E+02 -.304E+02 0.247E-03 -.162E-03 0.532E-03
-.257E+02 -.454E+02 0.303E+03 0.322E+02 0.586E+02 -.313E+03 -.654E+01 -.131E+02 0.106E+02 0.427E-04 -.610E-04 0.133E-04
-.591E+02 0.111E+03 -.947E+03 0.628E+02 -.118E+03 0.970E+03 -.370E+01 0.715E+01 -.222E+02 -.120E-03 0.272E-03 0.318E-03
0.898E+02 -.468E+02 0.892E+03 -.116E+03 0.423E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.349E-03 -.387E-03 0.438E-03
0.719E+02 -.457E+02 -.699E+02 -.873E+02 0.548E+02 0.792E+02 0.151E+02 -.900E+01 -.974E+01 0.262E-04 0.952E-04 -.692E-03
0.103E+03 -.247E+00 0.455E+03 -.127E+03 -.121E+01 -.455E+03 0.241E+02 0.151E+01 -.455E+00 -.172E-03 0.123E-03 0.651E-03
-.644E+02 -.151E+02 -.441E+03 0.806E+02 0.302E+01 0.429E+03 -.160E+02 0.121E+02 0.121E+02 -.514E-04 0.663E-04 -.224E-03
-.458E+02 0.852E+02 0.860E+03 0.400E+02 -.114E+03 -.844E+03 0.583E+01 0.288E+02 -.159E+02 -.124E-03 0.461E-03 -.209E-03
-.519E+02 -.406E+02 0.580E+02 0.665E+02 0.511E+02 -.689E+02 -.146E+02 -.104E+02 0.109E+02 -.562E-04 0.120E-03 -.470E-03
-.892E+02 0.391E+01 0.447E+03 0.111E+03 -.563E+01 -.446E+03 -.219E+02 0.170E+01 -.214E+00 0.212E-04 -.313E-04 0.666E-03
-.642E+02 0.783E+02 -.698E+03 0.843E+02 -.863E+02 0.715E+03 -.201E+02 0.801E+01 -.169E+02 -.598E-04 -.130E-03 -.632E-04
0.997E+01 0.949E+02 0.693E+03 -.122E+02 -.118E+03 -.696E+03 0.224E+01 0.232E+02 0.246E+01 0.973E-05 0.226E-03 0.703E-03
0.487E+02 0.310E+02 -.144E+03 -.606E+02 -.344E+02 0.127E+03 0.121E+02 0.342E+01 0.170E+02 0.164E-04 -.708E-04 -.767E-03
0.183E+02 -.985E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.163E+01 -.211E+02 -.378E+01 -.281E-03 0.636E-04 0.531E-03
0.573E+02 0.145E+02 -.404E+03 -.687E+02 -.122E+02 0.421E+03 0.115E+02 -.244E+01 -.167E+02 0.879E-04 -.677E-04 -.918E-03
-.355E+02 0.765E+02 0.130E+03 0.449E+02 -.956E+02 -.117E+03 -.935E+01 0.192E+02 -.132E+02 -.721E-05 0.348E-04 -.128E-03
-.413E+02 -.395E+02 0.345E+03 0.522E+02 0.499E+02 -.361E+03 -.109E+02 -.104E+02 0.159E+02 0.717E-04 0.245E-04 0.168E-03
-.109E+03 -.622E+02 -.942E+03 0.119E+03 0.688E+02 0.966E+03 -.994E+01 -.669E+01 -.238E+02 0.568E-04 0.135E-03 0.127E-02
0.685E+02 -.479E+02 0.909E+03 -.899E+02 0.413E+02 -.933E+03 0.214E+02 0.665E+01 0.249E+02 0.151E-03 -.199E-03 0.277E-04
0.536E+02 -.173E+02 -.117E+03 -.667E+02 0.310E+02 0.132E+03 0.132E+02 -.138E+02 -.144E+02 0.130E-03 -.194E-03 -.952E-03
0.599E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.108E+02 0.121E+02 0.312E-04 -.547E-04 0.632E-03
-.210E+02 0.111E+03 -.346E+03 0.110E+02 -.126E+03 0.327E+03 0.996E+01 0.146E+02 0.190E+02 0.255E-03 0.404E-05 -.240E-03
-.578E+02 0.823E+02 0.856E+03 0.544E+02 -.111E+03 -.839E+03 0.331E+01 0.289E+02 -.166E+02 0.314E-03 -.107E-03 -.247E-03
-.784E+02 -.456E+02 0.117E+03 0.965E+02 0.570E+02 -.131E+03 -.180E+02 -.115E+02 0.136E+02 -.761E-04 -.718E-04 -.649E-03
-.328E+02 0.437E+02 0.344E+03 0.399E+02 -.561E+02 -.329E+03 -.714E+01 0.124E+02 -.156E+02 0.934E-04 -.176E-03 0.562E-03
-.787E+02 -.106E+03 -.493E+03 0.880E+02 0.130E+03 0.488E+03 -.924E+01 -.239E+02 0.583E+01 -.891E-04 -.847E-04 -.154E-03
0.320E-01 0.701E+02 0.696E+03 0.394E+00 -.869E+02 -.700E+03 -.373E+00 0.168E+02 0.365E+01 0.257E-03 -.113E-03 0.565E-03
0.621E+01 0.619E+02 -.127E+03 -.105E+02 -.779E+02 0.113E+03 0.535E+01 0.157E+02 0.124E+02 -.128E-03 0.124E-03 -.590E-03
0.545E+01 -.823E+02 0.643E+03 -.827E+01 0.102E+03 -.638E+03 0.278E+01 -.197E+02 -.490E+01 0.284E-04 -.189E-03 0.769E-03
-.890E+01 -.145E+03 -.317E+03 0.153E+01 0.166E+03 0.330E+03 0.736E+01 -.211E+02 -.138E+02 0.234E-03 0.834E-04 -.817E-03
-.312E+02 0.591E+02 0.147E+03 0.364E+02 -.743E+02 -.135E+03 -.526E+01 0.152E+02 -.118E+02 -.380E-04 -.257E-04 -.103E-03
0.881E+01 0.212E+03 -.907E+03 -.145E+02 -.235E+03 0.923E+03 0.580E+01 0.234E+02 -.158E+02 -.224E-03 0.148E-03 0.494E-03
-.144E+02 -.616E+02 0.290E+03 0.178E+02 0.779E+02 -.299E+03 -.333E+01 -.163E+02 0.903E+01 0.458E-04 -.250E-04 0.621E-04
0.778E+02 0.124E+03 -.100E+04 -.906E+02 -.126E+03 0.103E+04 0.127E+02 0.257E+01 -.302E+02 0.956E-04 -.832E-04 0.122E-02
0.705E+02 -.469E+02 0.904E+03 -.927E+02 0.410E+02 -.928E+03 0.222E+02 0.589E+01 0.240E+02 0.264E-04 -.420E-03 0.374E-03
0.469E+02 -.591E+02 -.110E+03 -.580E+02 0.713E+02 0.125E+03 0.110E+02 -.121E+02 -.154E+02 0.301E-04 0.163E-03 -.748E-03
0.623E+02 0.448E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.120E+02 0.140E+02 0.311E-04 0.789E-04 0.720E-03
-.272E+02 0.356E+01 -.490E+03 0.290E+02 -.191E+02 0.479E+03 -.152E+01 0.155E+02 0.109E+02 -.130E-03 -.498E-04 -.964E-04
-.553E+02 0.821E+02 0.856E+03 0.509E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.166E+02 0.201E-03 0.569E-03 -.659E-04
-.599E+02 -.362E+02 0.810E+02 0.750E+02 0.482E+02 -.940E+02 -.151E+02 -.119E+02 0.130E+02 -.874E-04 0.598E-04 -.424E-03
-.509E+02 0.349E+02 0.359E+03 0.615E+02 -.466E+02 -.345E+03 -.106E+02 0.117E+02 -.133E+02 0.108E-03 -.238E-04 0.533E-03
-.108E+03 0.588E+02 -.649E+03 0.127E+03 -.665E+02 0.657E+03 -.186E+02 0.766E+01 -.745E+01 -.140E-03 0.146E-04 -.326E-03
0.453E+01 0.491E+02 0.701E+03 -.459E+01 -.641E+02 -.705E+03 0.122E+00 0.150E+02 0.387E+01 0.218E-03 0.241E-03 0.481E-03
0.426E+02 0.635E+02 -.179E+03 -.563E+02 -.775E+02 0.163E+03 0.129E+02 0.144E+02 0.174E+02 0.141E-03 0.100E-03 -.924E-03
0.112E+01 -.922E+02 0.655E+03 -.330E+01 0.113E+03 -.651E+03 0.212E+01 -.205E+02 -.391E+01 0.348E-04 0.699E-04 0.574E-03
0.263E+02 0.165E+02 -.387E+03 -.367E+02 -.995E+01 0.400E+03 0.103E+02 -.652E+01 -.123E+02 0.337E-04 -.135E-03 -.804E-03
-.362E+02 0.227E+02 0.127E+03 0.460E+02 -.301E+02 -.113E+03 -.976E+01 0.742E+01 -.144E+02 -.166E-04 0.280E-04 -.729E-04
0.349E+02 -.949E+02 -.625E+03 -.464E+02 0.950E+02 0.602E+03 0.118E+02 -.324E+00 0.220E+02 0.294E-04 0.215E-03 0.941E-03
-.229E+02 -.528E+02 0.301E+03 0.286E+02 0.659E+02 -.313E+03 -.563E+01 -.131E+02 0.114E+02 0.149E-04 0.475E-04 0.210E-03
0.978E+02 -.145E+03 -.834E+03 -.107E+03 0.157E+03 0.847E+03 0.873E+01 -.113E+02 -.132E+02 -.220E-03 0.184E-03 0.142E-02
0.179E+02 0.104E+03 -.952E+03 -.195E+02 -.109E+03 0.971E+03 0.194E+01 0.549E+01 -.196E+02 -.292E-03 0.192E-05 0.162E-02
0.256E+01 0.341E+01 -.483E+03 -.239E+02 0.205E+02 0.476E+03 0.213E+02 -.239E+02 0.742E+01 0.226E-03 -.257E-03 0.266E-03
-.824E+02 -.165E+03 -.949E+03 0.108E+03 0.158E+03 0.977E+03 -.260E+02 0.733E+01 -.279E+02 -.330E-03 -.361E-03 0.120E-02
-.910E+02 0.781E+01 -.924E+03 0.113E+03 0.231E+02 0.934E+03 -.222E+02 -.310E+02 -.104E+02 0.208E-03 0.379E-03 0.154E-02
0.938E+02 -.155E+03 -.720E+03 -.102E+03 0.179E+03 0.696E+03 0.835E+01 -.240E+02 0.246E+02 0.157E-03 0.191E-03 0.644E-03
-.615E+02 0.215E+02 -.932E+03 0.400E+02 -.325E+02 0.959E+03 0.211E+02 0.115E+02 -.272E+02 -.394E-03 0.993E-04 0.179E-02
0.138E+03 -.120E+03 -.782E+03 -.172E+03 0.134E+03 0.809E+03 0.336E+02 -.133E+02 -.252E+02 -.645E-03 0.159E-03 0.174E-02
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.533E+00 -.118E-04 -.758E-05 -.128E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.185E-04 -.517E-05 -.168E-03
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.122E-03 0.225E-03 0.355E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.332E-04 0.614E-04 -.980E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.308E-04 -.385E-06 0.386E-05
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.432E-04 -.414E-04 -.769E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.169E-04 -.340E-04 0.486E-04
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.381E-04 0.917E-04 -.103E-03
-.326E+02 0.399E+02 -.268E+02 0.383E+02 -.431E+02 0.222E+02 -.568E+01 0.317E+01 0.452E+01 0.698E-04 -.620E-04 -.825E-04
0.457E+02 0.550E+02 -.962E+02 -.516E+02 -.597E+02 0.929E+02 0.582E+01 0.468E+01 0.331E+01 0.130E-03 0.501E-04 0.972E-04
0.465E+02 -.770E+02 -.146E+03 -.514E+02 0.838E+02 0.145E+03 0.495E+01 -.670E+01 0.496E+00 -.622E-04 -.860E-04 0.181E-03
-.238E+02 0.748E+02 -.162E+03 0.261E+02 -.825E+02 0.163E+03 -.236E+01 0.772E+01 -.450E+00 0.400E-04 0.124E-03 0.228E-03
0.378E+02 -.387E+01 -.193E+03 -.427E+02 0.122E+01 0.199E+03 0.514E+01 0.254E+01 -.605E+01 0.104E-03 0.553E-04 0.143E-03
-.908E+02 -.155E+02 -.154E+03 0.983E+02 0.172E+02 0.155E+03 -.792E+01 -.161E+01 -.595E+00 0.120E-03 0.628E-04 0.221E-03
-.545E+02 0.113E+02 -.155E+03 0.624E+02 -.145E+02 0.158E+03 -.740E+01 0.305E+01 -.323E+01 -.202E-03 0.549E-04 0.182E-03
0.270E+02 -.345E+02 -.755E+02 -.278E+02 0.350E+02 0.652E+02 0.768E+00 -.340E+00 0.900E+01 -.914E-04 0.699E-04 0.445E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.464E+02 0.899E+02 0.160E-12 0.995E-13 -.500E-11 0.139E+03 0.465E+02 -.898E+02 -.960E-03 0.133E-02 0.161E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.013175 0.081083 0.082652
3.62532 1.19678 7.19420 -0.074058 -0.052032 -0.066685
2.94878 0.85648 14.26205 -0.125533 -0.117738 -0.164244
0.96230 3.86229 3.50492 -0.006194 -0.035788 -0.017986
0.89405 3.71081 10.83523 -0.038391 0.488378 -0.534694
3.40850 3.60253 5.35461 -0.014891 0.016607 -0.076373
3.35144 3.38325 12.57417 -0.010000 -0.063260 -0.023683
1.23929 6.13935 8.94711 -0.100967 -0.207312 0.213155
3.68274 6.07182 7.18273 -0.023259 -0.000423 0.038748
3.27273 5.74931 14.51614 0.044962 -0.064597 0.040841
1.08982 8.71998 3.43246 -0.001477 -0.010249 -0.034996
0.84398 8.52481 10.85858 0.411397 -0.180342 -0.019881
3.48793 8.48349 5.35145 -0.013057 -0.030356 -0.083018
3.35980 8.16271 12.63758 0.057474 0.012839 0.035557
6.07189 1.67656 9.05853 0.017230 -0.048299 -0.200356
8.45604 0.95268 7.21879 0.073974 -0.028743 -0.100647
7.91798 1.19190 14.45331 0.132439 0.012942 -0.008264
5.79779 3.58460 3.47826 0.035965 -0.020138 -0.010737
5.83046 4.12716 10.79817 -0.260571 0.841706 -0.190131
8.23616 3.37556 5.37470 0.017713 0.056203 -0.081566
8.15486 3.44075 12.55626 -0.007620 0.010473 -0.053472
6.14379 6.60354 9.02142 -0.062219 -0.075728 0.114422
8.51838 5.88055 7.14556 0.055118 0.021706 0.026466
7.98433 6.40680 15.24510 0.028304 0.009437 -0.020599
5.86898 8.46188 3.45629 0.037953 -0.000262 0.005816
5.73321 9.00119 10.85066 0.358114 -0.658407 0.617727
8.33456 8.27454 5.30321 0.004349 0.005202 -0.106237
8.18548 8.34128 12.76158 0.027745 0.220518 -0.110009
9.40712 3.77437 15.24576 0.063343 -0.130122 -0.026461
5.27288 2.10640 15.21676 -0.146699 -0.181045 -0.124855
5.61416 4.94806 16.36830 -0.025228 -0.090710 -0.320800
0.68013 0.15666 2.41968 -0.010035 -0.016449 0.016806
0.77674 0.28839 10.27115 -0.115564 -0.009471 -0.040417
2.92021 2.35439 6.28671 0.004891 0.008951 0.032493
2.94543 1.82098 12.93784 -0.009204 0.012919 -0.034025
1.48725 2.62644 2.51923 0.006399 0.038742 0.008370
1.50449 2.70336 9.72062 -0.029544 -0.153858 -0.073798
4.05737 4.77897 6.27447 0.023292 -0.073279 -0.010270
3.49369 4.25136 13.95330 -0.022632 -0.082122 -0.137260
4.51547 3.01862 4.31122 0.031651 -0.021589 0.008336
4.35234 3.66185 11.25916 -0.507201 -0.651674 1.294784
2.15280 4.25210 4.55288 -0.040080 0.020680 0.016199
1.91735 3.96411 12.03506 0.016109 0.017910 -0.002622
2.58763 0.69299 8.34567 0.024509 -0.004264 -0.019824
1.46757 0.69977 14.92081 -0.048316 0.024579 0.034667
0.11914 1.41836 7.87318 -0.035328 0.025684 -0.025837
8.72617 2.25399 15.42517 0.006497 0.064499 0.034893
0.47749 5.07869 2.56876 -0.005141 -0.014635 0.021683
0.67346 5.14452 10.10211 -0.266722 0.154147 -0.444288
2.98699 7.24018 6.28258 -0.014431 0.048747 -0.009326
3.72522 6.70647 13.25528 0.172463 0.034300 0.057074
1.59822 7.43957 2.49717 0.003803 -0.001103 0.017851
1.38621 7.59228 9.65365 -0.039320 0.120397 0.023044
4.09230 9.67716 6.28416 0.019994 -0.028516 0.020199
3.65314 9.19875 13.85421 0.021517 0.007463 -0.018331
4.62673 7.89546 4.34654 0.013872 0.003145 0.028193
4.26854 8.48829 11.32903 0.134640 -0.077977 -0.010957
2.25809 9.11915 4.50065 -0.019148 0.025675 0.028045
1.81093 8.41024 12.17136 0.059896 -0.137298 0.006972
2.68258 5.63446 8.39551 0.060196 0.021045 -0.067398
0.26254 6.26723 7.65904 -0.010907 0.061287 -0.076641
8.99916 5.24743 15.90852 0.183520 -0.029358 0.123703
5.41966 9.63397 2.44706 0.010980 -0.014984 0.010376
5.59094 0.79048 10.34187 0.079709 -0.056476 0.243347
7.94797 1.90773 6.00750 -0.026430 0.025364 0.037688
7.64402 1.95455 13.02649 -0.016098 0.035445 -0.007412
6.32127 2.31611 2.53522 -0.017068 0.023070 0.007357
6.40232 3.17232 9.60885 0.081828 -0.053164 0.190463
8.54868 4.34355 6.64167 -0.012731 -0.088465 -0.034869
8.97235 4.18195 13.72713 0.062893 0.008095 -0.009854
9.48451 3.21744 4.35364 0.052530 -0.032502 -0.001777
9.20524 3.18990 11.41077 1.101590 -0.318984 -1.729740
6.96219 3.95791 4.55639 -0.042572 0.013228 0.012142
6.86497 4.24899 12.05275 -0.012811 0.002016 -0.031599
7.37668 0.95853 8.42851 -0.087332 0.025703 0.077964
6.49769 0.98326 15.25984 0.143602 -0.186382 -0.001450
4.93530 1.82047 7.91530 0.073158 0.016141 0.083806
3.83081 1.43810 15.51206 -0.081521 -0.044598 0.044193
5.38295 4.77343 2.47535 -0.006038 -0.002378 -0.009627
5.71103 5.65066 10.26152 -0.190081 0.063360 -0.334939
8.03299 6.78748 5.88898 -0.032488 0.040000 0.001591
8.15303 7.00541 13.71450 0.194776 -0.007688 -0.054729
6.36138 7.17899 2.51733 0.011511 0.017823 0.011041
6.30128 8.10329 9.62575 -0.000685 0.119206 -0.050934
8.65088 9.21306 6.59520 0.010612 -0.026847 0.017313
8.63429 9.53977 13.90927 -0.074005 0.001004 0.052290
9.58184 8.14126 4.28272 0.062059 -0.026808 0.013828
9.10970 8.08260 11.38462 -0.731218 0.385071 1.708882
7.06457 8.87128 4.48811 -0.056622 0.040784 -0.003660
6.74249 8.83699 12.16522 -0.040884 -0.005595 -0.044260
7.54638 6.06967 8.42733 -0.021896 -0.008617 -0.004923
6.55233 5.65661 15.25302 0.207563 -0.190553 -0.536967
5.05150 6.64868 7.82851 0.006681 0.020673 -0.045588
4.19284 5.71265 15.91419 -0.129331 -0.047136 -0.222321
5.41109 3.34508 16.21843 0.293499 -0.048670 0.033189
5.27908 2.61902 13.65384 -0.052465 0.010655 -0.173178
8.07737 7.58688 16.37078 0.114044 0.030835 0.066132
1.18569 3.56429 15.76397 -0.021222 -0.054970 -0.018454
1.75659 6.29083 14.77542 0.178410 0.131135 0.148812
6.38917 4.96949 17.84077 -0.413618 0.479331 -0.094949
4.03780 6.31322 18.37373 -0.943415 0.498600 2.580618
0.98784 1.10046 2.51593 0.003187 -0.015863 -0.013210
1.92887 2.91052 1.70251 0.007401 -0.015668 -0.004371
0.91756 5.97300 2.56970 0.009851 0.009128 -0.010673
2.02938 7.68826 1.66312 0.000434 -0.015608 0.005838
5.75480 0.82636 2.53414 0.003714 -0.014111 -0.027904
6.69750 2.58163 1.68004 0.000477 -0.011630 0.002211
5.75744 5.69562 2.54052 0.013648 0.016532 -0.010758
6.75099 7.43171 1.66419 0.004743 -0.019733 0.005120
5.99215 2.21462 13.11698 0.074118 -0.069122 -0.122416
0.78543 0.14105 14.50210 -0.039178 -0.023875 -0.023513
7.49213 8.35594 16.28258 -0.021181 0.045018 0.003657
1.45013 2.61989 15.80420 -0.018522 0.064671 -0.006698
1.17525 5.97604 15.48692 0.168549 -0.105587 0.246106
7.34541 5.17424 17.87809 -0.367634 0.161788 -0.176820
4.87660 5.96904 18.69630 0.465572 -0.083923 -0.086528
4.00673 6.32813 17.42862 -0.058862 0.135138 -1.311850
-----------------------------------------------------------------------------------
total drift: 0.043713 0.085807 0.048406
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1672736129 eV
energy without entropy= -846.1788695338 energy(sigma->0) = -846.17113892
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.991 0.508 2.131
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.149
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.471 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.955 0.484 2.057
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.621 0.980 0.511 2.111
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.475 2.045
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 0.621 0.956 0.480 2.058
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.940
29 0.623 0.957 0.474 2.054
30 0.631 0.993 0.511 2.136
31 0.617 0.949 0.476 2.043
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 4.227
35 1.236 2.979 0.006 4.221
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.236 3.004 0.006 4.246
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.237 3.006 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.973 0.010 4.222
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
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 1.234 2.986 0.006 4.225
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.232 2.998 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.952 0.006 4.199
63 1.240 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 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.240 2.958 0.007 4.205
77 1.231 3.005 0.005 4.241
78 1.244 2.976 0.008 4.228
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.977 0.005 4.211
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 2.947 0.005 4.186
87 1.229 3.009 0.004 4.242
88 1.238 2.959 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 3.000 0.006 4.246
93 1.231 3.007 0.005 4.242
94 1.234 2.970 0.005 4.209
95 1.233 3.008 0.005 4.246
96 1.246 2.987 0.011 4.244
97 1.243 2.959 0.011 4.212
98 1.246 2.956 0.011 4.213
99 1.240 2.967 0.010 4.218
100 1.240 2.953 0.010 4.203
101 1.243 2.981 0.016 4.240
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 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.147 0.006 0.000 0.153
114 0.151 0.006 0.000 0.157
115 0.148 0.006 0.000 0.154
116 0.158 0.006 0.000 0.164
117 0.162 0.008 0.001 0.170
--------------------------------------------------
tot 108.12 239.41 16.13 363.66
total amount of memory used by VASP MPI-rank0 426165. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12099. 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): 1045.609
User time (sec): 858.771
System time (sec): 186.838
Elapsed time (sec): 1045.970
Maximum memory used (kb): 941612.
Average memory used (kb): N/A
Minor page faults: 311309
Major page faults: 0
Voluntary context switches: 22263