./iterations/neb0_image04_iter46_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 11:00:26
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 0.302 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 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 0.536- 39 1.63 43 1.64 35 1.65 41 1.67
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 0.589 0.619- 39 1.61 99 1.63 51 1.64 94 1.66
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.837 0.540- 51 1.62 55 1.62 57 1.62 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 0.123 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 74 1.63 68 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 0.820 0.658 0.651- 92 1.63 97 1.64 82 1.66 62 1.69
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.840 0.857 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.540 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.576 0.508 0.698- 95 1.62 92 1.63 100 1.65 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 0.595- 10 1.61 7 1.63
40 0.463 0.310 0.184- 6 1.63 18 1.63
41 0.447 0.376 0.481- 19 1.62 7 1.67
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 0.150 0.072 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.895 0.232 0.659- 17 1.65 29 1.67
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 0.385 0.689 0.566- 14 1.62 10 1.64
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 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.186 0.861 0.519- 14 1.64 12 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 0.538 0.679- 29 1.67 24 1.69
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 0.704 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 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.392 0.147 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 0.839 0.719 0.585- 28 1.65 24 1.66
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 0.885 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 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.673 0.579 0.650- 24 1.63 31 1.63
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.430 0.586 0.678- 10 1.66 31 1.68
95 0.556 0.343 0.692- 30 1.61 31 1.62
96 0.541 0.269 0.582- 110 0.98 30 1.65
97 0.830 0.779 0.699- 112 0.97 24 1.64
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.182 0.647 0.632- 114 0.97 10 1.63
100 0.650 0.517 0.761- 115 0.97 31 1.65
101 0.413 0.643 0.786- 117 0.98 116 0.98
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 0.080 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 0.123 0.612 0.662- 99 0.97
115 0.749 0.533 0.762- 100 0.97
116 0.504 0.615 0.799- 101 0.98
117 0.412 0.649 0.744- 101 0.98
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
0.301638560 0.087296610 0.608398300
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343935870 0.346674270 0.536482600
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.335809320 0.589338350 0.619081530
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345458410 0.837345710 0.539526470
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813129480 0.122883770 0.617010310
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836847430 0.353466850 0.535900490
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820265560 0.657657460 0.650653250
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840183730 0.857207570 0.544563920
0.965572930 0.386949680 0.650708140
0.540092370 0.215438130 0.649087570
0.576162060 0.507664250 0.697669590
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302004210 0.186764810 0.552179270
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.358558220 0.435669120 0.595248130
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196877820 0.406934790 0.513659120
0.265553040 0.071117070 0.356231120
0.149983370 0.071851260 0.636818540
0.012226590 0.145558030 0.336063180
0.895387870 0.231753600 0.658579130
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.384700130 0.688793430 0.566290220
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375098220 0.944160210 0.591300100
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186333900 0.861472010 0.519490370
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924489370 0.538044150 0.679400690
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784355130 0.200911220 0.556071390
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.921373570 0.429220830 0.585858370
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704481840 0.436119370 0.514360510
0.757023620 0.098367930 0.359767150
0.667491900 0.100745210 0.651479040
0.506479600 0.186823210 0.337860890
0.391921830 0.146899970 0.662117450
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.838655210 0.719368860 0.585125080
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.885284970 0.979206640 0.593964020
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691703500 0.906886460 0.519153860
0.774439330 0.622893030 0.359716800
0.673186240 0.578977930 0.649631440
0.518404930 0.682313640 0.334156250
0.429950190 0.585651240 0.678356850
0.556226630 0.342862300 0.692094450
0.541343540 0.268637450 0.582083610
0.829735280 0.779055320 0.699036150
0.121675370 0.365701410 0.672774260
0.182322150 0.647028380 0.632006090
0.650361390 0.516794960 0.760996990
0.412593980 0.643494670 0.786013470
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
0.615292230 0.226593240 0.559532330
0.080190730 0.014362500 0.618967170
0.769035850 0.857718620 0.695072500
0.148831200 0.268989830 0.674545430
0.122821690 0.612445700 0.662040160
0.748852070 0.533473920 0.761602970
0.504157450 0.615298160 0.799225690
0.411525660 0.648604120 0.744372650
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
0.30163856 0.08729661 0.60839830
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34393587 0.34667427 0.53648260
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33580932 0.58933835 0.61908153
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34545841 0.83734571 0.53952647
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81312948 0.12288377 0.61701031
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83684743 0.35346685 0.53590049
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82026556 0.65765746 0.65065325
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84018373 0.85720757 0.54456392
0.96557293 0.38694968 0.65070814
0.54009237 0.21543813 0.64908757
0.57616206 0.50766425 0.69766959
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30200421 0.18676481 0.55217927
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35855822 0.43566912 0.59524813
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19687782 0.40693479 0.51365912
0.26555304 0.07111707 0.35623112
0.14998337 0.07185126 0.63681854
0.01222659 0.14555803 0.33606318
0.89538787 0.23175360 0.65857913
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38470013 0.68879343 0.56629022
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37509822 0.94416021 0.59130010
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18633390 0.86147201 0.51949037
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92448937 0.53804415 0.67940069
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78435513 0.20091122 0.55607139
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92137357 0.42922083 0.58585837
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70448184 0.43611937 0.51436051
0.75702362 0.09836793 0.35976715
0.66749190 0.10074521 0.65147904
0.50647960 0.18682321 0.33786089
0.39192183 0.14689997 0.66211745
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83865521 0.71936886 0.58512508
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88528497 0.97920664 0.59396402
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69170350 0.90688646 0.51915386
0.77443933 0.62289303 0.35971680
0.67318624 0.57897793 0.64963144
0.51840493 0.68231364 0.33415625
0.42995019 0.58565124 0.67835685
0.55622663 0.34286230 0.69209445
0.54134354 0.26863745 0.58208361
0.82973528 0.77905532 0.69903615
0.12167537 0.36570141 0.67277426
0.18232215 0.64702838 0.63200609
0.65036139 0.51679496 0.76099699
0.41259398 0.64349467 0.78601347
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
0.61529223 0.22659324 0.55953233
0.08019073 0.01436250 0.61896717
0.76903585 0.85771862 0.69507250
0.14883120 0.26898983 0.67454543
0.12282169 0.61244570 0.66204016
0.74885207 0.53347392 0.76160297
0.50415745 0.61529816 0.79922569
0.41152566 0.64860412 0.74437265
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.93926265 0.85064610 14.25336068
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35142118 3.37810502 12.56854268
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.27223347 5.74270147 14.50364398
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36625729 8.15936455 12.63985349
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92339385 1.19741878 14.45512010
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15450915 3.44429410 12.55490519
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99293010 6.40842474 15.24329613
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18701912 8.35290487 12.75786926
9.40885161 3.77056151 15.24458208
5.26283288 2.09929808 15.20661588
5.61430748 4.94684290 16.34477990
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94282566 1.81989607 12.93627924
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.49390603 4.24529932 13.94528271
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91844048 3.96530281 12.03384149
2.58763380 0.69298749 8.34566869
1.46148595 0.70014167 14.91918097
0.11913981 1.41836402 7.87318064
8.72494593 2.25828124 15.42898111
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.74864117 6.71182360 13.26686606
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65507709 9.20019922 13.85278953
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81569715 8.39445894 12.17045415
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.00852026 5.24287437 15.91678196
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64300738 1.95774322 13.02746258
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97815891 4.18246512 13.72530242
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86469648 4.24968670 12.05027343
7.37668040 0.95852859 8.42850966
6.50425467 0.98169356 15.26264248
4.93529930 1.82046514 7.91529682
3.81901173 1.43144032 15.51187574
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.17212474 7.00976037 13.70812313
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62650004 9.54170285 13.91519899
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74018025 8.83699187 12.16257050
7.54638465 6.06966901 8.42733008
6.55974214 5.64174622 15.21935749
5.05150353 6.64868245 7.82850569
4.18957224 5.70677309 15.89232721
5.42005028 3.34095997 16.21416730
5.27502468 2.61768928 13.63686855
8.08520608 7.59136434 16.37679523
1.18564374 3.56351156 15.76154008
1.77660537 6.30485158 14.80643643
6.33732950 5.03581546 17.82839396
4.02044777 6.27041798 18.41447205
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
5.99560438 2.20799704 13.10854438
0.78140413 0.13995280 14.50096479
7.49373141 8.35788470 16.28393611
1.45025884 2.62112298 15.80303448
1.19681385 5.96786688 15.51006502
7.29705420 5.19834059 17.84259067
4.91267152 5.99566217 18.72400371
4.01003772 6.32020610 17.43892424
--------------------------------------------------------------------------------------------------------
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 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1354
Maximum index for augmentation-charges 1353 (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) : 0.4238470E+04 (-0.2386806E+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 = 46075.17883611
-Hartree energ DENC = -76177.39453592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30164726
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01884574
eigenvalues EBANDS = -1932.69499857
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.46971103 eV
energy without entropy = 4238.45086529 energy(sigma->0) = 4238.46342911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4665151E+04 (-0.4568785E+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 = 46075.17883611
-Hartree energ DENC = -76177.39453592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30164726
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01585898
eigenvalues EBANDS = -6597.84302263
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.68129980 eV
energy without entropy = -426.69715878 energy(sigma->0) = -426.68658612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5159227E+03 (-0.5136641E+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 = 46075.17883611
-Hartree energ DENC = -76177.39453592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30164726
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01215496
eigenvalues EBANDS = -7113.76205308
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.60403427 eV
energy without entropy = -942.61618923 energy(sigma->0) = -942.60808592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1240123E+02 (-0.1235398E+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 = 46075.17883611
-Hartree energ DENC = -76177.39453592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30164726
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01208173
eigenvalues EBANDS = -7126.16320707
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.00526149 eV
energy without entropy = -955.01734322 energy(sigma->0) = -955.00928873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.4097693E+00 (-0.4092212E+00)
number of electron 559.9999816 magnetization
augmentation part 51.9063837 magnetization
Broyden mixing:
rms(total) = 0.81298E+01 rms(broyden)= 0.81241E+01
rms(prec ) = 0.84415E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46075.17883611
-Hartree energ DENC = -76177.39453592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30164726
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01206192
eigenvalues EBANDS = -7126.57295660
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.41503083 eV
energy without entropy = -955.42709275 energy(sigma->0) = -955.41905147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082204E+03 (-0.4707329E+02)
number of electron 559.9999852 magnetization
augmentation part 42.2646335 magnetization
Broyden mixing:
rms(total) = 0.37650E+01 rms(broyden)= 0.37627E+01
rms(prec ) = 0.37977E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1352
1.1352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46075.17883611
-Hartree energ DENC = -77480.89430139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.24853103
PAW double counting = 45928.58237847 -45531.97857688
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5775.06028647
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19465228 eV
energy without entropy = -847.20624814 energy(sigma->0) = -847.19851756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4697160E+00 (-0.1444878E+01)
number of electron 559.9999854 magnetization
augmentation part 41.5811845 magnetization
Broyden mixing:
rms(total) = 0.14607E+01 rms(broyden)= 0.14605E+01
rms(prec ) = 0.14887E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
1.2781 1.2781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46075.17883611
-Hartree energ DENC = -77688.47591488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.41698477
PAW double counting = 65626.31175622 -65229.39811163
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5578.48725375
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72493628 eV
energy without entropy = -846.73653218 energy(sigma->0) = -846.72880158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3330644E+00 (-0.9640044E-01)
number of electron 559.9999853 magnetization
augmentation part 41.7937672 magnetization
Broyden mixing:
rms(total) = 0.59432E+00 rms(broyden)= 0.59430E+00
rms(prec ) = 0.61160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5574
1.0863 1.0863 2.4995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46075.17883611
-Hartree energ DENC = -77784.22489336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.36009348
PAW double counting = 75648.74902973 -75251.89829129
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5486.28541340
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39187183 eV
energy without entropy = -846.40346774 energy(sigma->0) = -846.39573713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4707988E-01 (-0.4097290E-01)
number of electron 559.9999854 magnetization
augmentation part 41.7188312 magnetization
Broyden mixing:
rms(total) = 0.85461E-01 rms(broyden)= 0.85414E-01
rms(prec ) = 0.96198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5009
2.5205 1.0378 1.0378 1.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46075.17883611
-Hartree energ DENC = -77907.47542635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.25494365
PAW double counting = 83503.12189767 -83106.85014628
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5368.30366366
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34479196 eV
energy without entropy = -846.35638787 energy(sigma->0) = -846.34865726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.5651441E-02 (-0.7477072E-02)
number of electron 559.9999854 magnetization
augmentation part 41.6755843 magnetization
Broyden mixing:
rms(total) = 0.60280E-01 rms(broyden)= 0.60250E-01
rms(prec ) = 0.68537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3762
2.5518 1.6442 1.0263 1.0263 0.6325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46075.17883611
-Hartree energ DENC = -77930.63685353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81064485
PAW double counting = 83074.76456221 -82678.45525841
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5345.74114153
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35044340 eV
energy without entropy = -846.36203931 energy(sigma->0) = -846.35430870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.8271013E-03 (-0.6519785E-03)
number of electron 559.9999854 magnetization
augmentation part 41.6889100 magnetization
Broyden mixing:
rms(total) = 0.35065E-01 rms(broyden)= 0.35062E-01
rms(prec ) = 0.43954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
2.5089 2.2057 1.0339 1.0339 1.0126 1.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46075.17883611
-Hartree energ DENC = -77940.83360898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90894137
PAW double counting = 82872.26970067 -82475.88181596
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5335.72043640
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34961630 eV
energy without entropy = -846.36121221 energy(sigma->0) = -846.35348160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2783975E-03 (-0.7276982E-03)
number of electron 559.9999854 magnetization
augmentation part 41.6892907 magnetization
Broyden mixing:
rms(total) = 0.12137E-01 rms(broyden)= 0.12125E-01
rms(prec ) = 0.21455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4929
2.9186 2.5223 1.1405 1.1405 0.9004 0.9140 0.9140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46075.17883611
-Hartree energ DENC = -77957.93076811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05271712
PAW double counting = 82546.62156462 -82150.16669986
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5318.83431147
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34989469 eV
energy without entropy = -846.36149060 energy(sigma->0) = -846.35376000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.2978126E-02 (-0.4565585E-03)
number of electron 559.9999854 magnetization
augmentation part 41.6944391 magnetization
Broyden mixing:
rms(total) = 0.13906E-01 rms(broyden)= 0.13900E-01
rms(prec ) = 0.18181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4993
3.1243 2.5433 1.1317 1.1317 1.1411 1.1411 0.8904 0.8904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46075.17883611
-Hartree energ DENC = -77970.63309240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12275985
PAW double counting = 82437.97324407 -82041.46742448
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5306.25596288
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35287282 eV
energy without entropy = -846.36446873 energy(sigma->0) = -846.35673812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4120675E-02 (-0.3217943E-03)
number of electron 559.9999854 magnetization
augmentation part 41.6944589 magnetization
Broyden mixing:
rms(total) = 0.99147E-02 rms(broyden)= 0.99059E-02
rms(prec ) = 0.12804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5690
3.4044 2.4749 2.0325 1.1278 1.1278 1.0255 0.9215 1.0034 1.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46075.17883611
-Hartree energ DENC = -77978.22763851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14901284
PAW double counting = 82482.10211005 -82085.59247346
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5298.69560743
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35699349 eV
energy without entropy = -846.36858941 energy(sigma->0) = -846.36085880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.4581851E-02 (-0.1115933E-03)
number of electron 559.9999854 magnetization
augmentation part 41.6921180 magnetization
Broyden mixing:
rms(total) = 0.35040E-02 rms(broyden)= 0.34981E-02
rms(prec ) = 0.56608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6957
4.7237 2.7374 2.5049 1.0929 1.0929 1.0679 1.0679 0.8992 0.8992 0.8711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46075.17883611
-Hartree energ DENC = -77986.21442765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.18257195
PAW double counting = 82576.58362500 -82180.08291362
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5290.73803404
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36157535 eV
energy without entropy = -846.37317126 energy(sigma->0) = -846.36544065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2674225E-02 (-0.4945270E-04)
number of electron 559.9999854 magnetization
augmentation part 41.6908349 magnetization
Broyden mixing:
rms(total) = 0.38813E-02 rms(broyden)= 0.38798E-02
rms(prec ) = 0.45787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7178
5.3365 2.8280 2.4751 1.0366 1.0366 1.2213 1.0197 1.0197 1.1144 0.9038
0.9038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46075.17883611
-Hartree energ DENC = -77991.18589708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.19028807
PAW double counting = 82604.40214163 -82207.90581282
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5285.77257239
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36424957 eV
energy without entropy = -846.37584548 energy(sigma->0) = -846.36811487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1128591E-02 (-0.2460162E-04)
number of electron 559.9999854 magnetization
augmentation part 41.6907335 magnetization
Broyden mixing:
rms(total) = 0.26403E-02 rms(broyden)= 0.26383E-02
rms(prec ) = 0.31078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6946
5.6092 2.8017 2.4675 1.0161 1.0161 1.2026 1.2026 1.2644 1.0471 1.0471
0.8305 0.8305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46075.17883611
-Hartree energ DENC = -77992.46750919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.18526040
PAW double counting = 82587.87647916 -82191.38111100
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5284.48610054
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36537816 eV
energy without entropy = -846.37697408 energy(sigma->0) = -846.36924347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.6430390E-03 (-0.3370837E-05)
number of electron 559.9999854 magnetization
augmentation part 41.6911232 magnetization
Broyden mixing:
rms(total) = 0.14540E-02 rms(broyden)= 0.14538E-02
rms(prec ) = 0.18547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8460
6.7349 3.0972 2.4918 2.4918 0.9698 0.9698 1.1961 1.1961 0.8925 1.0196
1.0196 0.9594 0.9594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46075.17883611
-Hartree energ DENC = -77993.08471335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.18178172
PAW double counting = 82577.32378588 -82180.82835714
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5283.86612132
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36602120 eV
energy without entropy = -846.37761711 energy(sigma->0) = -846.36988651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.6382739E-03 (-0.4025839E-05)
number of electron 559.9999854 magnetization
augmentation part 41.6914375 magnetization
Broyden mixing:
rms(total) = 0.74749E-03 rms(broyden)= 0.74679E-03
rms(prec ) = 0.91349E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8436
7.0805 3.3686 2.5798 2.4733 0.9891 0.9891 1.1885 1.1885 1.0226 1.0226
1.0916 1.0916 0.8626 0.8626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46075.17883611
-Hartree energ DENC = -77993.86473943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.17874614
PAW double counting = 82569.69216893 -82173.19760862
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5283.08282952
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36665947 eV
energy without entropy = -846.37825539 energy(sigma->0) = -846.37052478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.1104622E-03 (-0.3308537E-05)
number of electron 559.9999854 magnetization
augmentation part 41.6912610 magnetization
Broyden mixing:
rms(total) = 0.62675E-03 rms(broyden)= 0.62552E-03
rms(prec ) = 0.71397E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8114
7.3334 3.5510 2.7809 2.4776 1.2447 1.2447 0.9852 0.9852 1.1991 0.9326
0.9326 1.0445 0.9365 0.8757 0.6473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46075.17883611
-Hartree energ DENC = -77994.04238288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.18103809
PAW double counting = 82571.38352713 -82174.88914814
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5282.90740716
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36676994 eV
energy without entropy = -846.37836585 energy(sigma->0) = -846.37063524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4878454E-04 (-0.3390168E-06)
number of electron 559.9999854 magnetization
augmentation part 41.6913320 magnetization
Broyden mixing:
rms(total) = 0.56225E-03 rms(broyden)= 0.56221E-03
rms(prec ) = 0.61232E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8302
7.4815 3.7966 2.8135 2.4558 1.7171 0.9746 0.9746 1.2269 1.2269 0.9696
0.9696 1.0580 1.0580 0.8544 0.8527 0.8527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46075.17883611
-Hartree energ DENC = -77994.10734714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.18151144
PAW double counting = 82570.56958577 -82174.07424079
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5282.84393102
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36681872 eV
energy without entropy = -846.37841464 energy(sigma->0) = -846.37068403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2571283E-04 (-0.2295644E-06)
number of electron 559.9999854 magnetization
augmentation part 41.6913531 magnetization
Broyden mixing:
rms(total) = 0.25910E-03 rms(broyden)= 0.25899E-03
rms(prec ) = 0.29296E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8973
7.8365 4.6180 2.9358 2.4994 2.2483 0.9865 0.9865 1.1891 1.1891 1.0478
1.0478 1.0968 1.0190 0.8486 0.8486 0.9283 0.9283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46075.17883611
-Hartree energ DENC = -77994.16184375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.18209154
PAW double counting = 82572.82267508 -82176.32665414
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5282.79071617
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36684443 eV
energy without entropy = -846.37844035 energy(sigma->0) = -846.37070974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8987561E-05 (-0.1664264E-06)
number of electron 559.9999854 magnetization
augmentation part 41.6913531 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46075.17883611
-Hartree energ DENC = -77994.21252219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.18278451
PAW double counting = 82573.48791977 -82176.99161530
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5282.74102323
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36685342 eV
energy without entropy = -846.37844934 energy(sigma->0) = -846.37071873
--------------------------------------------------------------------------------------------------------
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 -90.3335 2 -90.3156 3 -90.1960 4 -89.9653 5 -90.1036
6 -90.2347 7 -90.4060 8 -90.2062 9 -90.2585 10 -90.1926
11 -89.9390 12 -90.4723 13 -90.2225 14 -90.3541 15 -90.4679
16 -90.2978 17 -91.2135 18 -89.9789 19 -90.4076 20 -90.2063
21 -90.4962 22 -90.2569 23 -90.1895 24 -90.7379 25 -89.9593
26 -90.5862 27 -90.2008 28 -91.2429 29 -90.8257 30 -90.5993
31 -90.6867 32 -75.4528 33 -76.3517 34 -76.1665 35 -76.0298
36 -76.4649 37 -76.1468 38 -76.1588 39 -75.8989 40 -76.0733
41 -76.2632 42 -76.0826 43 -75.7630 44 -76.2139 45 -76.3346
46 -76.2174 47 -76.7976 48 -75.4803 49 -76.0149 50 -76.1185
51 -76.1447 52 -76.4354 53 -76.2268 54 -76.1742 55 -76.1962
56 -76.0620 57 -76.3279 58 -76.0631 59 -76.3646 60 -76.1408
61 -76.0927 62 -76.6108 63 -75.4822 64 -76.5171 65 -76.1486
66 -76.9609 67 -76.5166 68 -76.4422 69 -76.1330 70 -76.6436
71 -76.0845 72 -76.3974 73 -76.0687 74 -76.5713 75 -76.2883
76 -76.7705 77 -76.3038 78 -76.3354 79 -75.5058 80 -76.1257
81 -76.1043 82 -76.5847 83 -76.5016 84 -76.2548 85 -76.1760
86 -76.9813 87 -76.0612 88 -76.5812 89 -76.0517 90 -76.5199
91 -76.1962 92 -76.3141 93 -76.2045 94 -76.2442 95 -76.5252
96 -76.5077 97 -76.3988 98 -76.3589 99 -76.0018 100 -76.4044
101 -74.5196 102 -38.9401 103 -40.6732 104 -38.9762 105 -40.6311
106 -38.9532 107 -40.7196 108 -38.9811 109 -40.7029 110 -40.4655
111 -40.3700 112 -40.6332 113 -40.2250 114 -40.1061 115 -40.6199
116 -38.5597 117 -38.6563
E-fermi : -1.1600 XC(G=0): -6.1372 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4653 2.00000
2 -21.8864 2.00000
3 -21.8687 2.00000
4 -21.7750 2.00000
5 -21.6611 2.00000
6 -21.6338 2.00000
7 -21.5822 2.00000
8 -21.4973 2.00000
9 -21.4780 2.00000
10 -21.4274 2.00000
11 -21.4024 2.00000
12 -21.3767 2.00000
13 -21.3185 2.00000
14 -21.2321 2.00000
15 -21.1407 2.00000
16 -21.1180 2.00000
17 -21.1038 2.00000
18 -21.0952 2.00000
19 -21.0521 2.00000
20 -21.0375 2.00000
21 -20.9748 2.00000
22 -20.9075 2.00000
23 -20.8930 2.00000
24 -20.7960 2.00000
25 -20.7800 2.00000
26 -20.7325 2.00000
27 -20.6513 2.00000
28 -20.5955 2.00000
29 -20.5574 2.00000
30 -20.5281 2.00000
31 -20.4438 2.00000
32 -20.4369 2.00000
33 -20.4348 2.00000
34 -20.3997 2.00000
35 -20.3525 2.00000
36 -20.3453 2.00000
37 -20.3189 2.00000
38 -20.2764 2.00000
39 -20.2023 2.00000
40 -20.1794 2.00000
41 -20.1648 2.00000
42 -20.1503 2.00000
43 -20.1253 2.00000
44 -20.0890 2.00000
45 -20.0580 2.00000
46 -20.0225 2.00000
47 -19.9987 2.00000
48 -19.9908 2.00000
49 -19.9729 2.00000
50 -19.9477 2.00000
51 -19.9290 2.00000
52 -19.9174 2.00000
53 -19.9030 2.00000
54 -19.8748 2.00000
55 -19.8667 2.00000
56 -19.8299 2.00000
57 -19.8225 2.00000
58 -19.7970 2.00000
59 -19.7837 2.00000
60 -19.7634 2.00000
61 -19.7517 2.00000
62 -19.7085 2.00000
63 -19.6950 2.00000
64 -19.6870 2.00000
65 -19.6740 2.00000
66 -19.6667 2.00000
67 -19.5892 2.00000
68 -19.5599 2.00000
69 -19.5500 2.00000
70 -19.1072 2.00000
71 -11.7395 2.00000
72 -11.3259 2.00000
73 -11.1994 2.00000
74 -11.0287 2.00000
75 -10.9582 2.00000
76 -10.9336 2.00000
77 -10.9006 2.00000
78 -10.7994 2.00000
79 -10.7865 2.00000
80 -10.7622 2.00000
81 -10.5222 2.00000
82 -10.1407 2.00000
83 -10.0208 2.00000
84 -9.9955 2.00000
85 -9.9862 2.00000
86 -9.9684 2.00000
87 -9.9548 2.00000
88 -9.8916 2.00000
89 -9.8812 2.00000
90 -9.7442 2.00000
91 -9.6705 2.00000
92 -9.5151 2.00000
93 -9.2015 2.00000
94 -9.1002 2.00000
95 -8.9711 2.00000
96 -8.9432 2.00000
97 -8.8812 2.00000
98 -8.8456 2.00000
99 -8.7836 2.00000
100 -8.7514 2.00000
101 -8.7272 2.00000
102 -8.6700 2.00000
103 -8.6099 2.00000
104 -8.5465 2.00000
105 -8.4862 2.00000
106 -8.3994 2.00000
107 -8.3901 2.00000
108 -8.3096 2.00000
109 -8.2101 2.00000
110 -8.1380 2.00000
111 -8.1323 2.00000
112 -8.0689 2.00000
113 -8.0435 2.00000
114 -8.0213 2.00000
115 -8.0090 2.00000
116 -7.9699 2.00000
117 -7.9653 2.00000
118 -7.9364 2.00000
119 -7.9176 2.00000
120 -7.9034 2.00000
121 -7.8917 2.00000
122 -7.8598 2.00000
123 -7.8380 2.00000
124 -7.7990 2.00000
125 -7.7550 2.00000
126 -7.7330 2.00000
127 -7.7125 2.00000
128 -7.6907 2.00000
129 -7.6413 2.00000
130 -7.6191 2.00000
131 -7.5649 2.00000
132 -7.5348 2.00000
133 -7.4952 2.00000
134 -7.4914 2.00000
135 -7.4381 2.00000
136 -7.3913 2.00000
137 -7.3558 2.00000
138 -7.2930 2.00000
139 -7.2217 2.00000
140 -7.1046 2.00000
141 -6.9678 2.00000
142 -6.6473 2.00000
143 -6.3012 2.00000
144 -6.0147 2.00000
145 -5.9497 2.00000
146 -5.8326 2.00000
147 -5.7652 2.00000
148 -5.7426 2.00000
149 -5.7118 2.00000
150 -5.6825 2.00000
151 -5.6405 2.00000
152 -5.6280 2.00000
153 -5.5760 2.00000
154 -5.5381 2.00000
155 -5.5133 2.00000
156 -5.4817 2.00000
157 -5.4687 2.00000
158 -5.4601 2.00000
159 -5.4116 2.00000
160 -5.4067 2.00000
161 -5.3883 2.00000
162 -5.3686 2.00000
163 -5.3597 2.00000
164 -5.3221 2.00000
165 -5.2594 2.00000
166 -5.2447 2.00000
167 -5.2238 2.00000
168 -5.1711 2.00000
169 -5.1109 2.00000
170 -5.0845 2.00000
171 -5.0713 2.00000
172 -5.0513 2.00000
173 -5.0322 2.00000
174 -5.0164 2.00000
175 -4.9887 2.00000
176 -4.9469 2.00000
177 -4.9244 2.00000
178 -4.9112 2.00000
179 -4.8866 2.00000
180 -4.8701 2.00000
181 -4.8477 2.00000
182 -4.8246 2.00000
183 -4.8157 2.00000
184 -4.7848 2.00000
185 -4.7553 2.00000
186 -4.7296 2.00000
187 -4.7220 2.00000
188 -4.7176 2.00000
189 -4.6962 2.00000
190 -4.6768 2.00000
191 -4.6499 2.00000
192 -4.6298 2.00000
193 -4.6091 2.00000
194 -4.5914 2.00000
195 -4.5509 2.00000
196 -4.5263 2.00000
197 -4.5169 2.00000
198 -4.4771 2.00000
199 -4.4582 2.00000
200 -4.4334 2.00000
201 -4.4142 2.00000
202 -4.3841 2.00000
203 -4.3686 2.00000
204 -4.3381 2.00000
205 -4.3357 2.00000
206 -4.3060 2.00000
207 -4.2965 2.00000
208 -4.2561 2.00000
209 -4.2512 2.00000
210 -4.2296 2.00000
211 -4.1888 2.00000
212 -4.1567 2.00000
213 -4.1312 2.00000
214 -4.0985 2.00000
215 -4.0847 2.00000
216 -4.0434 2.00000
217 -4.0266 2.00000
218 -3.9940 2.00000
219 -3.9686 2.00000
220 -3.9419 2.00000
221 -3.9220 2.00000
222 -3.9143 2.00000
223 -3.8767 2.00000
224 -3.8507 2.00000
225 -3.8380 2.00000
226 -3.8348 2.00000
227 -3.8023 2.00000
228 -3.7948 2.00000
229 -3.7549 2.00000
230 -3.7498 2.00000
231 -3.7221 2.00000
232 -3.7138 2.00000
233 -3.6765 2.00000
234 -3.6464 2.00000
235 -3.6261 2.00000
236 -3.6117 2.00000
237 -3.5844 2.00000
238 -3.5647 2.00000
239 -3.5286 2.00000
240 -3.5126 2.00000
241 -3.4872 2.00000
242 -3.4816 2.00000
243 -3.4354 2.00000
244 -3.4130 2.00000
245 -3.4037 2.00000
246 -3.3808 2.00000
247 -3.3590 2.00000
248 -3.3278 2.00000
249 -3.3230 2.00000
250 -3.2869 2.00000
251 -3.2593 2.00000
252 -3.2442 2.00000
253 -3.2200 2.00000
254 -3.2135 2.00000
255 -3.1765 2.00000
256 -3.1703 2.00000
257 -3.1482 2.00000
258 -3.1191 2.00000
259 -3.0955 2.00000
260 -3.0848 2.00000
261 -3.0689 2.00000
262 -3.0452 2.00000
263 -3.0218 2.00000
264 -2.9925 2.00000
265 -2.9898 2.00000
266 -2.9669 2.00000
267 -2.9407 2.00000
268 -2.8841 2.00000
269 -2.8560 2.00000
270 -2.8193 2.00000
271 -2.7581 2.00000
272 -2.7415 2.00000
273 -2.7097 2.00000
274 -2.6749 2.00000
275 -2.5735 2.00000
276 -2.5152 2.00000
277 -2.5150 2.00000
278 -2.4841 2.00000
279 -2.4382 2.00000
280 -1.3284 2.00009
281 2.5070 -0.00000
282 3.1193 -0.00000
283 3.6122 -0.00000
284 3.9910 -0.00000
285 4.3363 0.00000
286 4.4527 0.00000
287 4.4862 0.00000
288 4.5367 0.00000
289 4.5925 0.00000
290 4.8211 0.00000
291 4.8604 0.00000
292 4.9848 0.00000
293 5.1503 0.00000
294 5.1780 0.00000
295 5.2218 0.00000
296 5.2829 0.00000
297 5.3441 0.00000
298 5.3834 0.00000
299 5.4506 0.00000
300 5.5102 0.00000
301 5.6051 0.00000
302 5.6595 0.00000
303 5.7170 0.00000
304 5.7381 0.00000
305 5.8189 0.00000
306 5.8686 0.00000
307 5.9481 0.00000
308 6.0209 0.00000
309 6.0604 0.00000
310 6.0986 0.00000
311 6.1981 0.00000
312 6.2097 0.00000
313 6.2247 0.00000
314 6.2400 0.00000
315 6.3154 0.00000
316 6.3349 0.00000
317 6.3633 0.00000
318 6.4162 0.00000
319 6.4248 0.00000
320 6.4515 0.00000
321 6.5262 0.00000
322 6.5649 0.00000
323 6.6019 0.00000
324 6.6134 0.00000
325 6.6176 0.00000
326 6.6447 0.00000
327 6.6566 0.00000
328 6.7514 0.00000
329 6.7575 0.00000
330 6.7888 0.00000
331 6.8037 0.00000
332 6.8202 0.00000
333 6.8720 0.00000
334 6.8862 0.00000
335 6.9061 0.00000
336 6.9254 0.00000
337 6.9807 0.00000
338 7.0128 0.00000
339 7.0292 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4490 2.00000
2 -21.9466 2.00000
3 -21.8148 2.00000
4 -21.7465 2.00000
5 -21.7148 2.00000
6 -21.6188 2.00000
7 -21.5642 2.00000
8 -21.5240 2.00000
9 -21.4442 2.00000
10 -21.3932 2.00000
11 -21.3506 2.00000
12 -21.3334 2.00000
13 -21.3154 2.00000
14 -21.3041 2.00000
15 -21.2761 2.00000
16 -21.2493 2.00000
17 -21.2158 2.00000
18 -21.1758 2.00000
19 -20.9979 2.00000
20 -20.9692 2.00000
21 -20.8721 2.00000
22 -20.8412 2.00000
23 -20.8117 2.00000
24 -20.7985 2.00000
25 -20.7064 2.00000
26 -20.6918 2.00000
27 -20.6570 2.00000
28 -20.6248 2.00000
29 -20.6034 2.00000
30 -20.5419 2.00000
31 -20.4847 2.00000
32 -20.4529 2.00000
33 -20.4046 2.00000
34 -20.3769 2.00000
35 -20.3335 2.00000
36 -20.3180 2.00000
37 -20.2612 2.00000
38 -20.2525 2.00000
39 -20.2187 2.00000
40 -20.2140 2.00000
41 -20.1693 2.00000
42 -20.1432 2.00000
43 -20.0834 2.00000
44 -20.0630 2.00000
45 -20.0435 2.00000
46 -20.0286 2.00000
47 -20.0152 2.00000
48 -20.0031 2.00000
49 -19.9864 2.00000
50 -19.9694 2.00000
51 -19.9323 2.00000
52 -19.9214 2.00000
53 -19.9039 2.00000
54 -19.8886 2.00000
55 -19.8673 2.00000
56 -19.8380 2.00000
57 -19.8319 2.00000
58 -19.7888 2.00000
59 -19.7759 2.00000
60 -19.7654 2.00000
61 -19.7607 2.00000
62 -19.7494 2.00000
63 -19.7407 2.00000
64 -19.6884 2.00000
65 -19.6815 2.00000
66 -19.6625 2.00000
67 -19.5797 2.00000
68 -19.5591 2.00000
69 -19.5489 2.00000
70 -19.1078 2.00000
71 -11.5272 2.00000
72 -11.4037 2.00000
73 -11.2525 2.00000
74 -11.1142 2.00000
75 -11.0006 2.00000
76 -10.9546 2.00000
77 -10.7174 2.00000
78 -10.6763 2.00000
79 -10.6182 2.00000
80 -10.5982 2.00000
81 -10.5796 2.00000
82 -10.5332 2.00000
83 -10.4443 2.00000
84 -10.3804 2.00000
85 -10.0693 2.00000
86 -9.9623 2.00000
87 -9.8962 2.00000
88 -9.7930 2.00000
89 -9.6190 2.00000
90 -9.3416 2.00000
91 -9.2866 2.00000
92 -9.2398 2.00000
93 -9.2044 2.00000
94 -9.1996 2.00000
95 -9.1816 2.00000
96 -9.1262 2.00000
97 -9.0930 2.00000
98 -8.9703 2.00000
99 -8.7962 2.00000
100 -8.7578 2.00000
101 -8.7009 2.00000
102 -8.6876 2.00000
103 -8.6570 2.00000
104 -8.5650 2.00000
105 -8.5067 2.00000
106 -8.3886 2.00000
107 -8.3286 2.00000
108 -8.2731 2.00000
109 -8.2030 2.00000
110 -8.1466 2.00000
111 -8.0982 2.00000
112 -8.0489 2.00000
113 -8.0443 2.00000
114 -8.0272 2.00000
115 -7.9993 2.00000
116 -7.9761 2.00000
117 -7.9356 2.00000
118 -7.9288 2.00000
119 -7.8933 2.00000
120 -7.8783 2.00000
121 -7.8486 2.00000
122 -7.8215 2.00000
123 -7.8003 2.00000
124 -7.7837 2.00000
125 -7.7592 2.00000
126 -7.7522 2.00000
127 -7.7341 2.00000
128 -7.7046 2.00000
129 -7.6806 2.00000
130 -7.6454 2.00000
131 -7.5822 2.00000
132 -7.5526 2.00000
133 -7.5235 2.00000
134 -7.4761 2.00000
135 -7.4471 2.00000
136 -7.4319 2.00000
137 -7.3639 2.00000
138 -7.3483 2.00000
139 -7.2079 2.00000
140 -7.0671 2.00000
141 -6.9453 2.00000
142 -6.6904 2.00000
143 -6.2246 2.00000
144 -6.0500 2.00000
145 -5.9519 2.00000
146 -5.8372 2.00000
147 -5.7823 2.00000
148 -5.7389 2.00000
149 -5.7168 2.00000
150 -5.6835 2.00000
151 -5.6680 2.00000
152 -5.6210 2.00000
153 -5.5856 2.00000
154 -5.5458 2.00000
155 -5.5302 2.00000
156 -5.4663 2.00000
157 -5.4187 2.00000
158 -5.3974 2.00000
159 -5.3713 2.00000
160 -5.3640 2.00000
161 -5.3496 2.00000
162 -5.3178 2.00000
163 -5.2987 2.00000
164 -5.2628 2.00000
165 -5.2581 2.00000
166 -5.2318 2.00000
167 -5.2029 2.00000
168 -5.1795 2.00000
169 -5.1568 2.00000
170 -5.1384 2.00000
171 -5.1083 2.00000
172 -5.0872 2.00000
173 -5.0606 2.00000
174 -5.0488 2.00000
175 -5.0229 2.00000
176 -5.0068 2.00000
177 -4.9987 2.00000
178 -4.9640 2.00000
179 -4.9369 2.00000
180 -4.8876 2.00000
181 -4.8551 2.00000
182 -4.8386 2.00000
183 -4.7998 2.00000
184 -4.7829 2.00000
185 -4.7554 2.00000
186 -4.7322 2.00000
187 -4.7058 2.00000
188 -4.6941 2.00000
189 -4.6732 2.00000
190 -4.6458 2.00000
191 -4.6397 2.00000
192 -4.5978 2.00000
193 -4.5459 2.00000
194 -4.5377 2.00000
195 -4.5259 2.00000
196 -4.5133 2.00000
197 -4.4889 2.00000
198 -4.4723 2.00000
199 -4.4493 2.00000
200 -4.4293 2.00000
201 -4.3997 2.00000
202 -4.3761 2.00000
203 -4.3599 2.00000
204 -4.3386 2.00000
205 -4.3050 2.00000
206 -4.2931 2.00000
207 -4.2716 2.00000
208 -4.2479 2.00000
209 -4.2397 2.00000
210 -4.2165 2.00000
211 -4.1792 2.00000
212 -4.1500 2.00000
213 -4.1342 2.00000
214 -4.1129 2.00000
215 -4.0917 2.00000
216 -4.0798 2.00000
217 -4.0713 2.00000
218 -4.0578 2.00000
219 -3.9748 2.00000
220 -3.9567 2.00000
221 -3.9279 2.00000
222 -3.8883 2.00000
223 -3.8828 2.00000
224 -3.8667 2.00000
225 -3.8449 2.00000
226 -3.8378 2.00000
227 -3.8193 2.00000
228 -3.8021 2.00000
229 -3.7873 2.00000
230 -3.7541 2.00000
231 -3.7360 2.00000
232 -3.7117 2.00000
233 -3.6897 2.00000
234 -3.6735 2.00000
235 -3.6641 2.00000
236 -3.6217 2.00000
237 -3.6148 2.00000
238 -3.5840 2.00000
239 -3.5566 2.00000
240 -3.5227 2.00000
241 -3.5120 2.00000
242 -3.4487 2.00000
243 -3.4314 2.00000
244 -3.3876 2.00000
245 -3.3686 2.00000
246 -3.3664 2.00000
247 -3.3400 2.00000
248 -3.3127 2.00000
249 -3.3114 2.00000
250 -3.2896 2.00000
251 -3.2593 2.00000
252 -3.2487 2.00000
253 -3.2236 2.00000
254 -3.1909 2.00000
255 -3.1720 2.00000
256 -3.1492 2.00000
257 -3.1263 2.00000
258 -3.0950 2.00000
259 -3.0925 2.00000
260 -3.0742 2.00000
261 -3.0705 2.00000
262 -3.0385 2.00000
263 -3.0171 2.00000
264 -3.0065 2.00000
265 -2.9965 2.00000
266 -2.9427 2.00000
267 -2.9304 2.00000
268 -2.8955 2.00000
269 -2.8861 2.00000
270 -2.8114 2.00000
271 -2.7974 2.00000
272 -2.7546 2.00000
273 -2.6754 2.00000
274 -2.6450 2.00000
275 -2.5972 2.00000
276 -2.5281 2.00000
277 -2.5242 2.00000
278 -2.4869 2.00000
279 -2.4792 2.00000
280 -1.3279 1.99908
281 2.7729 -0.00000
282 3.5603 -0.00000
283 3.6486 -0.00000
284 3.7178 -0.00000
285 3.9634 -0.00000
286 4.1790 0.00000
287 4.3259 0.00000
288 4.6916 0.00000
289 4.7408 0.00000
290 4.7543 0.00000
291 4.7960 0.00000
292 4.8160 0.00000
293 4.8996 0.00000
294 5.1071 0.00000
295 5.1810 0.00000
296 5.2852 0.00000
297 5.3667 0.00000
298 5.4835 0.00000
299 5.5362 0.00000
300 5.6141 0.00000
301 5.6597 0.00000
302 5.7343 0.00000
303 5.7530 0.00000
304 5.7838 0.00000
305 5.8417 0.00000
306 5.9055 0.00000
307 5.9554 0.00000
308 5.9999 0.00000
309 6.0639 0.00000
310 6.1142 0.00000
311 6.1335 0.00000
312 6.1726 0.00000
313 6.2364 0.00000
314 6.2966 0.00000
315 6.3518 0.00000
316 6.3752 0.00000
317 6.4014 0.00000
318 6.4372 0.00000
319 6.5058 0.00000
320 6.5408 0.00000
321 6.5483 0.00000
322 6.5687 0.00000
323 6.6046 0.00000
324 6.6202 0.00000
325 6.6350 0.00000
326 6.6812 0.00000
327 6.7272 0.00000
328 6.7573 0.00000
329 6.7703 0.00000
330 6.7871 0.00000
331 6.8189 0.00000
332 6.8398 0.00000
333 6.8638 0.00000
334 6.8910 0.00000
335 6.9024 0.00000
336 6.9419 0.00000
337 6.9476 0.00000
338 6.9757 0.00000
339 6.9940 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.4524 2.00000
2 -21.9020 2.00000
3 -21.8387 2.00000
4 -21.7702 2.00000
5 -21.7408 2.00000
6 -21.5856 2.00000
7 -21.5611 2.00000
8 -21.5010 2.00000
9 -21.4611 2.00000
10 -21.3844 2.00000
11 -21.3790 2.00000
12 -21.3492 2.00000
13 -21.3044 2.00000
14 -21.2983 2.00000
15 -21.2733 2.00000
16 -21.2420 2.00000
17 -21.2201 2.00000
18 -21.1146 2.00000
19 -21.0391 2.00000
20 -20.9807 2.00000
21 -20.8986 2.00000
22 -20.8685 2.00000
23 -20.8080 2.00000
24 -20.7677 2.00000
25 -20.7229 2.00000
26 -20.7060 2.00000
27 -20.6502 2.00000
28 -20.5910 2.00000
29 -20.5879 2.00000
30 -20.5547 2.00000
31 -20.5063 2.00000
32 -20.4429 2.00000
33 -20.4297 2.00000
34 -20.3918 2.00000
35 -20.3443 2.00000
36 -20.2910 2.00000
37 -20.2515 2.00000
38 -20.2472 2.00000
39 -20.2272 2.00000
40 -20.2185 2.00000
41 -20.1782 2.00000
42 -20.1362 2.00000
43 -20.0883 2.00000
44 -20.0581 2.00000
45 -20.0530 2.00000
46 -20.0178 2.00000
47 -20.0115 2.00000
48 -19.9716 2.00000
49 -19.9601 2.00000
50 -19.9393 2.00000
51 -19.9148 2.00000
52 -19.9035 2.00000
53 -19.9005 2.00000
54 -19.8822 2.00000
55 -19.8656 2.00000
56 -19.8522 2.00000
57 -19.8427 2.00000
58 -19.8070 2.00000
59 -19.8004 2.00000
60 -19.7887 2.00000
61 -19.7714 2.00000
62 -19.7561 2.00000
63 -19.7012 2.00000
64 -19.6792 2.00000
65 -19.6621 2.00000
66 -19.6415 2.00000
67 -19.6318 2.00000
68 -19.6045 2.00000
69 -19.5369 2.00000
70 -19.1072 2.00000
71 -11.5634 2.00000
72 -11.4587 2.00000
73 -11.2488 2.00000
74 -11.0744 2.00000
75 -10.9242 2.00000
76 -10.9167 2.00000
77 -10.7706 2.00000
78 -10.6818 2.00000
79 -10.6174 2.00000
80 -10.5447 2.00000
81 -10.5345 2.00000
82 -10.5124 2.00000
83 -10.4869 2.00000
84 -10.4724 2.00000
85 -9.9915 2.00000
86 -9.9593 2.00000
87 -9.9320 2.00000
88 -9.8837 2.00000
89 -9.4472 2.00000
90 -9.3591 2.00000
91 -9.3315 2.00000
92 -9.2857 2.00000
93 -9.2311 2.00000
94 -9.2159 2.00000
95 -9.1429 2.00000
96 -9.1251 2.00000
97 -9.1128 2.00000
98 -8.8996 2.00000
99 -8.8514 2.00000
100 -8.7263 2.00000
101 -8.6138 2.00000
102 -8.5757 2.00000
103 -8.5061 2.00000
104 -8.4580 2.00000
105 -8.4417 2.00000
106 -8.4123 2.00000
107 -8.3960 2.00000
108 -8.3776 2.00000
109 -8.3600 2.00000
110 -8.3104 2.00000
111 -8.1856 2.00000
112 -8.1699 2.00000
113 -8.0916 2.00000
114 -8.0491 2.00000
115 -8.0241 2.00000
116 -7.9781 2.00000
117 -7.9446 2.00000
118 -7.8855 2.00000
119 -7.8712 2.00000
120 -7.8575 2.00000
121 -7.8454 2.00000
122 -7.8142 2.00000
123 -7.7861 2.00000
124 -7.7803 2.00000
125 -7.7635 2.00000
126 -7.7380 2.00000
127 -7.7089 2.00000
128 -7.6946 2.00000
129 -7.6430 2.00000
130 -7.6212 2.00000
131 -7.5987 2.00000
132 -7.5842 2.00000
133 -7.5327 2.00000
134 -7.5130 2.00000
135 -7.4088 2.00000
136 -7.3936 2.00000
137 -7.3727 2.00000
138 -7.3457 2.00000
139 -7.1954 2.00000
140 -7.1387 2.00000
141 -6.9739 2.00000
142 -6.6402 2.00000
143 -6.2531 2.00000
144 -6.0297 2.00000
145 -5.9737 2.00000
146 -5.8726 2.00000
147 -5.7552 2.00000
148 -5.6738 2.00000
149 -5.6615 2.00000
150 -5.6175 2.00000
151 -5.6164 2.00000
152 -5.5836 2.00000
153 -5.5675 2.00000
154 -5.5512 2.00000
155 -5.5322 2.00000
156 -5.4923 2.00000
157 -5.4723 2.00000
158 -5.4251 2.00000
159 -5.4151 2.00000
160 -5.3960 2.00000
161 -5.3701 2.00000
162 -5.3382 2.00000
163 -5.3095 2.00000
164 -5.2522 2.00000
165 -5.2213 2.00000
166 -5.1929 2.00000
167 -5.1817 2.00000
168 -5.1667 2.00000
169 -5.1496 2.00000
170 -5.1184 2.00000
171 -5.0938 2.00000
172 -5.0786 2.00000
173 -5.0522 2.00000
174 -5.0255 2.00000
175 -5.0088 2.00000
176 -4.9736 2.00000
177 -4.9398 2.00000
178 -4.9258 2.00000
179 -4.9151 2.00000
180 -4.8596 2.00000
181 -4.8327 2.00000
182 -4.8238 2.00000
183 -4.8148 2.00000
184 -4.7942 2.00000
185 -4.7811 2.00000
186 -4.7566 2.00000
187 -4.7420 2.00000
188 -4.7169 2.00000
189 -4.6966 2.00000
190 -4.6630 2.00000
191 -4.6515 2.00000
192 -4.6136 2.00000
193 -4.6105 2.00000
194 -4.5866 2.00000
195 -4.5644 2.00000
196 -4.5348 2.00000
197 -4.5110 2.00000
198 -4.4910 2.00000
199 -4.4565 2.00000
200 -4.4267 2.00000
201 -4.4015 2.00000
202 -4.3628 2.00000
203 -4.3477 2.00000
204 -4.3221 2.00000
205 -4.2995 2.00000
206 -4.2810 2.00000
207 -4.2513 2.00000
208 -4.2281 2.00000
209 -4.2127 2.00000
210 -4.1644 2.00000
211 -4.1481 2.00000
212 -4.1450 2.00000
213 -4.1292 2.00000
214 -4.1125 2.00000
215 -4.0894 2.00000
216 -4.0676 2.00000
217 -4.0403 2.00000
218 -4.0157 2.00000
219 -4.0089 2.00000
220 -3.9922 2.00000
221 -3.9817 2.00000
222 -3.9507 2.00000
223 -3.9269 2.00000
224 -3.9056 2.00000
225 -3.9049 2.00000
226 -3.8458 2.00000
227 -3.8156 2.00000
228 -3.8040 2.00000
229 -3.7419 2.00000
230 -3.7270 2.00000
231 -3.7033 2.00000
232 -3.7011 2.00000
233 -3.6922 2.00000
234 -3.6560 2.00000
235 -3.6139 2.00000
236 -3.6083 2.00000
237 -3.6037 2.00000
238 -3.5701 2.00000
239 -3.5152 2.00000
240 -3.4879 2.00000
241 -3.4781 2.00000
242 -3.4437 2.00000
243 -3.4416 2.00000
244 -3.4276 2.00000
245 -3.4111 2.00000
246 -3.3418 2.00000
247 -3.3360 2.00000
248 -3.3077 2.00000
249 -3.2915 2.00000
250 -3.2879 2.00000
251 -3.2580 2.00000
252 -3.2520 2.00000
253 -3.2301 2.00000
254 -3.2235 2.00000
255 -3.1797 2.00000
256 -3.1655 2.00000
257 -3.1502 2.00000
258 -3.1418 2.00000
259 -3.1170 2.00000
260 -3.1128 2.00000
261 -3.0844 2.00000
262 -3.0496 2.00000
263 -3.0061 2.00000
264 -2.9844 2.00000
265 -2.9676 2.00000
266 -2.9395 2.00000
267 -2.9148 2.00000
268 -2.9103 2.00000
269 -2.8938 2.00000
270 -2.8695 2.00000
271 -2.7777 2.00000
272 -2.7350 2.00000
273 -2.6915 2.00000
274 -2.6353 2.00000
275 -2.6262 2.00000
276 -2.5290 2.00000
277 -2.5038 2.00000
278 -2.4925 2.00000
279 -2.4605 2.00000
280 -1.3288 2.00097
281 2.9924 -0.00000
282 3.2283 -0.00000
283 3.6130 -0.00000
284 3.6529 -0.00000
285 4.0701 -0.00000
286 4.0895 -0.00000
287 4.3427 0.00000
288 4.6146 0.00000
289 4.7415 0.00000
290 4.7648 0.00000
291 4.8088 0.00000
292 4.8685 0.00000
293 5.0804 0.00000
294 5.1726 0.00000
295 5.2849 0.00000
296 5.3313 0.00000
297 5.4334 0.00000
298 5.4894 0.00000
299 5.5280 0.00000
300 5.5761 0.00000
301 5.6120 0.00000
302 5.6515 0.00000
303 5.6741 0.00000
304 5.7475 0.00000
305 5.8842 0.00000
306 5.8976 0.00000
307 5.9139 0.00000
308 5.9371 0.00000
309 6.0189 0.00000
310 6.0370 0.00000
311 6.1759 0.00000
312 6.2257 0.00000
313 6.2520 0.00000
314 6.3064 0.00000
315 6.3675 0.00000
316 6.4095 0.00000
317 6.4359 0.00000
318 6.4478 0.00000
319 6.4576 0.00000
320 6.4875 0.00000
321 6.5172 0.00000
322 6.5355 0.00000
323 6.6011 0.00000
324 6.6259 0.00000
325 6.6586 0.00000
326 6.6772 0.00000
327 6.6989 0.00000
328 6.7348 0.00000
329 6.7596 0.00000
330 6.7886 0.00000
331 6.8127 0.00000
332 6.8307 0.00000
333 6.8470 0.00000
334 6.9105 0.00000
335 6.9280 0.00000
336 6.9583 0.00000
337 6.9792 0.00000
338 7.0463 0.00000
339 7.0686 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.4371 2.00000
2 -21.9199 2.00000
3 -21.8398 2.00000
4 -21.7344 2.00000
5 -21.6757 2.00000
6 -21.6583 2.00000
7 -21.5778 2.00000
8 -21.5118 2.00000
9 -21.4902 2.00000
10 -21.4546 2.00000
11 -21.4056 2.00000
12 -21.3754 2.00000
13 -21.3148 2.00000
14 -21.2908 2.00000
15 -21.2316 2.00000
16 -21.1923 2.00000
17 -21.1327 2.00000
18 -21.1100 2.00000
19 -21.0858 2.00000
20 -20.9866 2.00000
21 -20.9467 2.00000
22 -20.9159 2.00000
23 -20.8208 2.00000
24 -20.7707 2.00000
25 -20.7314 2.00000
26 -20.6759 2.00000
27 -20.6416 2.00000
28 -20.5680 2.00000
29 -20.5315 2.00000
30 -20.4911 2.00000
31 -20.4791 2.00000
32 -20.4251 2.00000
33 -20.4239 2.00000
34 -20.3908 2.00000
35 -20.3597 2.00000
36 -20.3173 2.00000
37 -20.2600 2.00000
38 -20.2155 2.00000
39 -20.1888 2.00000
40 -20.1335 2.00000
41 -20.1256 2.00000
42 -20.1089 2.00000
43 -20.0960 2.00000
44 -20.0811 2.00000
45 -20.0657 2.00000
46 -20.0598 2.00000
47 -20.0343 2.00000
48 -20.0083 2.00000
49 -19.9882 2.00000
50 -19.9521 2.00000
51 -19.9465 2.00000
52 -19.9070 2.00000
53 -19.8957 2.00000
54 -19.8903 2.00000
55 -19.8664 2.00000
56 -19.8537 2.00000
57 -19.8396 2.00000
58 -19.8145 2.00000
59 -19.7986 2.00000
60 -19.7735 2.00000
61 -19.7620 2.00000
62 -19.7565 2.00000
63 -19.7530 2.00000
64 -19.7384 2.00000
65 -19.6484 2.00000
66 -19.6324 2.00000
67 -19.6258 2.00000
68 -19.6027 2.00000
69 -19.5350 2.00000
70 -19.1076 2.00000
71 -11.4253 2.00000
72 -11.2357 2.00000
73 -11.1701 2.00000
74 -11.1277 2.00000
75 -11.0897 2.00000
76 -10.9216 2.00000
77 -10.8830 2.00000
78 -10.8486 2.00000
79 -10.7762 2.00000
80 -10.7192 2.00000
81 -10.5265 2.00000
82 -10.4366 2.00000
83 -10.3495 2.00000
84 -10.3056 2.00000
85 -10.0242 2.00000
86 -10.0018 2.00000
87 -9.8672 2.00000
88 -9.7468 2.00000
89 -9.5405 2.00000
90 -9.4842 2.00000
91 -9.4282 2.00000
92 -9.2882 2.00000
93 -9.2742 2.00000
94 -9.1409 2.00000
95 -9.1048 2.00000
96 -8.9996 2.00000
97 -8.9211 2.00000
98 -8.8200 2.00000
99 -8.8087 2.00000
100 -8.7829 2.00000
101 -8.7296 2.00000
102 -8.6838 2.00000
103 -8.6496 2.00000
104 -8.5149 2.00000
105 -8.4611 2.00000
106 -8.4393 2.00000
107 -8.3845 2.00000
108 -8.3663 2.00000
109 -8.3353 2.00000
110 -8.2523 2.00000
111 -8.1919 2.00000
112 -8.1247 2.00000
113 -8.0042 2.00000
114 -7.9979 2.00000
115 -7.9782 2.00000
116 -7.9686 2.00000
117 -7.9366 2.00000
118 -7.9083 2.00000
119 -7.8968 2.00000
120 -7.8650 2.00000
121 -7.8461 2.00000
122 -7.8296 2.00000
123 -7.8096 2.00000
124 -7.7933 2.00000
125 -7.7765 2.00000
126 -7.7348 2.00000
127 -7.7010 2.00000
128 -7.6669 2.00000
129 -7.6570 2.00000
130 -7.6481 2.00000
131 -7.6089 2.00000
132 -7.5856 2.00000
133 -7.5266 2.00000
134 -7.5205 2.00000
135 -7.4690 2.00000
136 -7.4090 2.00000
137 -7.3961 2.00000
138 -7.3452 2.00000
139 -7.1839 2.00000
140 -7.0954 2.00000
141 -6.9623 2.00000
142 -6.6882 2.00000
143 -6.1740 2.00000
144 -6.0446 2.00000
145 -5.9478 2.00000
146 -5.8587 2.00000
147 -5.7571 2.00000
148 -5.7367 2.00000
149 -5.6765 2.00000
150 -5.6352 2.00000
151 -5.6110 2.00000
152 -5.5779 2.00000
153 -5.5733 2.00000
154 -5.5251 2.00000
155 -5.5194 2.00000
156 -5.4840 2.00000
157 -5.4453 2.00000
158 -5.4163 2.00000
159 -5.3881 2.00000
160 -5.3493 2.00000
161 -5.3275 2.00000
162 -5.3191 2.00000
163 -5.2727 2.00000
164 -5.2654 2.00000
165 -5.2409 2.00000
166 -5.2322 2.00000
167 -5.2199 2.00000
168 -5.1965 2.00000
169 -5.1670 2.00000
170 -5.1486 2.00000
171 -5.1294 2.00000
172 -5.0898 2.00000
173 -5.0600 2.00000
174 -5.0302 2.00000
175 -4.9977 2.00000
176 -4.9490 2.00000
177 -4.9301 2.00000
178 -4.9216 2.00000
179 -4.8931 2.00000
180 -4.8659 2.00000
181 -4.8554 2.00000
182 -4.8287 2.00000
183 -4.8214 2.00000
184 -4.7950 2.00000
185 -4.7873 2.00000
186 -4.7713 2.00000
187 -4.7545 2.00000
188 -4.7373 2.00000
189 -4.6892 2.00000
190 -4.6714 2.00000
191 -4.6484 2.00000
192 -4.6225 2.00000
193 -4.5941 2.00000
194 -4.5668 2.00000
195 -4.5246 2.00000
196 -4.4835 2.00000
197 -4.4648 2.00000
198 -4.4447 2.00000
199 -4.4233 2.00000
200 -4.4145 2.00000
201 -4.3845 2.00000
202 -4.3572 2.00000
203 -4.3427 2.00000
204 -4.3155 2.00000
205 -4.2783 2.00000
206 -4.2734 2.00000
207 -4.2376 2.00000
208 -4.2283 2.00000
209 -4.2203 2.00000
210 -4.1971 2.00000
211 -4.1901 2.00000
212 -4.1645 2.00000
213 -4.1518 2.00000
214 -4.1359 2.00000
215 -4.1152 2.00000
216 -4.0765 2.00000
217 -4.0262 2.00000
218 -4.0111 2.00000
219 -3.9799 2.00000
220 -3.9712 2.00000
221 -3.9647 2.00000
222 -3.9335 2.00000
223 -3.9044 2.00000
224 -3.8986 2.00000
225 -3.8776 2.00000
226 -3.8751 2.00000
227 -3.8277 2.00000
228 -3.8119 2.00000
229 -3.7881 2.00000
230 -3.7860 2.00000
231 -3.7293 2.00000
232 -3.7125 2.00000
233 -3.6938 2.00000
234 -3.6805 2.00000
235 -3.6743 2.00000
236 -3.6302 2.00000
237 -3.6108 2.00000
238 -3.5709 2.00000
239 -3.5584 2.00000
240 -3.5310 2.00000
241 -3.5080 2.00000
242 -3.4918 2.00000
243 -3.4371 2.00000
244 -3.4034 2.00000
245 -3.3708 2.00000
246 -3.3511 2.00000
247 -3.3338 2.00000
248 -3.2771 2.00000
249 -3.2560 2.00000
250 -3.2483 2.00000
251 -3.2460 2.00000
252 -3.2251 2.00000
253 -3.2204 2.00000
254 -3.1845 2.00000
255 -3.1658 2.00000
256 -3.1560 2.00000
257 -3.1449 2.00000
258 -3.1270 2.00000
259 -3.1157 2.00000
260 -3.0865 2.00000
261 -3.0761 2.00000
262 -3.0509 2.00000
263 -3.0109 2.00000
264 -2.9745 2.00000
265 -2.9586 2.00000
266 -2.9463 2.00000
267 -2.9321 2.00000
268 -2.8994 2.00000
269 -2.8912 2.00000
270 -2.8857 2.00000
271 -2.8032 2.00000
272 -2.7517 2.00000
273 -2.7348 2.00000
274 -2.5853 2.00000
275 -2.5703 2.00000
276 -2.5491 2.00000
277 -2.5331 2.00000
278 -2.5152 2.00000
279 -2.5087 2.00000
280 -1.3283 1.99986
281 3.1919 -0.00000
282 3.4521 -0.00000
283 3.9926 -0.00000
284 4.0414 -0.00000
285 4.0786 -0.00000
286 4.0916 -0.00000
287 4.1042 -0.00000
288 4.1898 0.00000
289 4.4154 0.00000
290 4.4899 0.00000
291 4.6299 0.00000
292 4.7144 0.00000
293 4.8534 0.00000
294 4.9892 0.00000
295 5.1013 0.00000
296 5.2466 0.00000
297 5.3313 0.00000
298 5.3835 0.00000
299 5.4964 0.00000
300 5.5878 0.00000
301 5.6327 0.00000
302 5.6481 0.00000
303 5.7150 0.00000
304 5.8319 0.00000
305 5.9244 0.00000
306 5.9871 0.00000
307 6.0394 0.00000
308 6.0979 0.00000
309 6.1448 0.00000
310 6.2063 0.00000
311 6.2766 0.00000
312 6.2887 0.00000
313 6.3474 0.00000
314 6.3877 0.00000
315 6.4163 0.00000
316 6.4449 0.00000
317 6.4706 0.00000
318 6.5019 0.00000
319 6.5398 0.00000
320 6.5572 0.00000
321 6.5956 0.00000
322 6.6227 0.00000
323 6.6554 0.00000
324 6.6974 0.00000
325 6.7207 0.00000
326 6.7414 0.00000
327 6.7606 0.00000
328 6.7725 0.00000
329 6.8052 0.00000
330 6.8456 0.00000
331 6.8649 0.00000
332 6.8750 0.00000
333 6.8964 0.00000
334 6.9097 0.00000
335 6.9391 0.00000
336 6.9667 0.00000
337 6.9968 0.00000
338 7.0184 0.00000
339 7.0549 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
19.213 26.811 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.811 37.418 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.284 -0.000 0.000 7.989 -0.000 0.000
-0.000 -0.000 -0.000 4.284 -0.000 -0.000 7.989 -0.000
-0.001 -0.002 0.000 -0.000 4.284 0.000 -0.000 7.989
-0.004 -0.005 7.989 -0.000 0.000 14.910 -0.001 0.000
-0.001 -0.001 -0.000 7.989 -0.000 -0.001 14.909 -0.001
-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.909
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.198 0.017 0.076 -0.081 -0.008 -0.034
-7.077 3.881 -0.117 -0.012 -0.042 0.046 0.005 0.019
0.198 -0.117 5.979 0.060 -0.120 -1.968 -0.015 0.046
0.017 -0.012 0.060 6.441 0.021 -0.015 -2.147 -0.009
0.076 -0.042 -0.120 0.021 5.977 0.046 -0.009 -1.965
-0.081 0.046 -1.968 -0.015 0.046 0.668 0.005 -0.018
-0.008 0.005 -0.015 -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 57646.02013 57541.56782-69112.59762 -41.37285 397.24765 -155.14767
Hartree 67580.37715 67242.38138-56828.43683 11.34554 443.10623 -99.18641
E(xc) -2611.18228 -2609.89464 -2611.23487 0.68651 -0.13623 -0.47687
Local ************************118037.13277 45.47039 -861.10495 219.78424
n-local -800.95324 -794.46264 -781.84368 -10.13321 -5.29392 1.37545
augment 335.30162 332.21451 329.90725 0.24240 1.90602 1.97468
Kinetic 10530.34359 10481.48820 10443.47474 2.71400 29.13469 27.73817
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.0615253 -22.0758845 -40.0010417 8.9527812 4.8594904 -3.9384165
in kB -12.2884209 -15.8999712 -28.8104157 6.4481658 3.5000073 -2.8366116
external PRESSURE = -18.9996026 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
-----------------------------------------------------------------------------------------------
0.467E+01 0.111E+02 0.734E+02 -.419E+01 -.103E+02 -.733E+02 -.461E+00 -.749E+00 -.165E-01 -.591E-04 -.115E-03 -.207E-03
0.240E+01 0.781E+01 0.231E+03 -.255E+01 -.760E+01 -.231E+03 0.796E-01 -.260E+00 -.308E+00 0.864E-05 -.420E-04 0.199E-03
0.460E+02 0.574E+02 -.453E+03 -.456E+02 -.585E+02 0.453E+03 -.411E+00 0.111E+01 -.214E+00 0.434E-04 -.203E-03 0.443E-03
0.237E+01 -.912E+01 0.508E+03 -.269E+01 0.118E+02 -.509E+03 0.321E+00 -.271E+01 0.147E+01 -.213E-04 -.279E-04 0.150E-03
0.170E+02 -.117E+01 -.771E+02 -.143E+02 0.238E+01 0.776E+02 -.280E+01 -.703E+00 -.111E+01 -.103E-03 -.273E-04 -.338E-03
0.819E+01 0.274E+00 0.375E+03 -.801E+01 -.936E-01 -.375E+03 -.195E+00 -.161E+00 0.293E+00 -.277E-04 -.631E-04 0.454E-03
-.476E+01 0.317E+01 -.212E+03 -.154E+01 -.674E+00 0.213E+03 0.631E+01 -.254E+01 -.125E+01 -.214E-04 -.192E-04 -.998E-04
-.429E+00 -.182E-01 0.740E+02 0.319E+00 -.154E+00 -.739E+02 0.103E-01 -.287E-01 0.233E-01 -.263E-04 0.993E-04 -.153E-03
-.218E+00 0.560E+01 0.228E+03 0.100E+00 -.525E+01 -.227E+03 0.954E-01 -.352E+00 -.259E+00 0.658E-06 0.250E-04 0.232E-03
0.267E+02 -.697E+02 -.458E+03 -.290E+02 0.681E+02 0.456E+03 0.242E+01 0.158E+01 0.209E+01 -.396E-04 0.282E-03 0.641E-03
0.316E+01 -.145E+02 0.509E+03 -.339E+01 0.171E+02 -.511E+03 0.230E+00 -.262E+01 0.161E+01 -.454E-04 0.224E-03 0.222E-04
0.927E+01 0.233E+01 -.105E+03 -.873E+01 -.291E+01 0.104E+03 -.450E-01 0.335E+00 0.108E+01 -.117E-03 0.478E-04 -.298E-03
0.666E+01 -.217E+01 0.374E+03 -.660E+01 0.216E+01 -.374E+03 -.739E-01 -.226E-01 0.375E+00 -.463E-04 0.834E-04 0.437E-03
0.633E+01 0.247E+02 -.269E+03 -.549E+01 -.230E+02 0.271E+03 -.802E+00 -.168E+01 -.162E+01 0.539E-04 0.166E-04 -.259E-04
-.387E+01 -.160E+01 0.817E+02 0.393E+01 0.114E+01 -.821E+02 -.411E-01 0.418E+00 0.251E+00 0.675E-04 -.112E-03 -.210E-03
-.659E+01 0.636E+01 0.227E+03 0.657E+01 -.608E+01 -.227E+03 0.844E-01 -.311E+00 0.248E+00 0.305E-05 -.259E-04 0.222E-03
-.470E+02 0.876E+02 -.493E+03 0.439E+02 -.838E+02 0.490E+03 0.297E+01 -.379E+01 0.246E+01 -.806E-05 -.127E-03 0.270E-03
-.590E+01 -.432E+01 0.511E+03 0.551E+01 0.712E+01 -.513E+03 0.429E+00 -.282E+01 0.157E+01 -.106E-04 -.676E-04 0.233E-03
0.168E+01 -.167E+02 -.635E+02 -.235E+01 0.179E+02 0.630E+02 0.370E+00 -.366E+00 0.170E+00 0.101E-03 0.102E-04 -.397E-03
-.130E+01 0.708E+00 0.381E+03 0.133E+01 -.678E+00 -.381E+03 -.180E-01 0.296E-01 -.332E+00 0.509E-04 -.873E-04 0.449E-03
-.125E+02 -.230E+02 -.227E+03 0.151E+02 0.227E+02 0.226E+03 -.264E+01 0.252E+00 0.167E+01 0.648E-04 0.156E-04 -.115E-03
-.262E+01 -.856E+01 0.750E+02 0.243E+01 0.757E+01 -.746E+02 0.121E+00 0.910E+00 -.208E+00 0.369E-04 0.766E-04 -.128E-03
-.109E+00 0.449E+01 0.232E+03 0.476E+00 -.427E+01 -.233E+03 -.312E+00 -.195E+00 0.248E+00 0.149E-05 0.294E-04 0.244E-03
-.439E+02 -.768E+02 -.476E+03 0.392E+02 0.780E+02 0.479E+03 0.469E+01 -.125E+01 -.349E+01 -.306E-04 0.186E-03 0.600E-03
-.664E+01 -.679E+01 0.512E+03 0.611E+01 0.958E+01 -.514E+03 0.567E+00 -.279E+01 0.159E+01 -.192E-04 0.218E-03 0.137E-03
-.315E+01 0.399E+01 -.103E+03 0.206E+01 -.550E+01 0.101E+03 0.141E+01 0.858E+00 0.236E+01 0.849E-04 -.168E-04 -.298E-03
-.268E+01 -.643E+01 0.385E+03 0.247E+01 0.607E+01 -.385E+03 0.216E+00 0.365E+00 -.685E-01 0.543E-04 0.106E-03 0.435E-03
-.257E+02 0.133E+02 -.280E+03 0.232E+02 -.143E+02 0.279E+03 0.258E+01 0.986E+00 0.952E+00 -.244E-04 -.122E-04 -.631E-04
-.269E+02 0.215E+02 -.553E+03 0.307E+02 -.212E+02 0.550E+03 -.370E+01 -.174E+00 0.233E+01 0.468E-04 0.117E-03 0.663E-03
-.731E+01 0.744E+02 -.568E+03 0.467E+01 -.726E+02 0.565E+03 0.267E+01 -.182E+01 0.246E+01 -.445E-04 -.107E-03 0.735E-03
0.205E+02 -.245E+02 -.568E+03 -.161E+02 0.235E+02 0.565E+03 -.480E+01 0.105E+01 0.262E+01 0.810E-06 0.145E-03 0.102E-02
0.766E+02 -.483E+02 0.903E+03 -.964E+02 0.413E+02 -.928E+03 0.198E+02 0.691E+01 0.256E+02 0.573E-05 -.294E-03 -.262E-03
0.511E+02 -.244E+02 -.116E+03 -.615E+02 0.366E+02 0.129E+03 0.103E+02 -.122E+02 -.127E+02 -.280E-03 -.231E-03 -.361E-03
0.108E+03 0.537E+01 0.458E+03 -.132E+03 -.709E+01 -.457E+03 0.240E+02 0.172E+01 -.249E+00 -.307E-05 -.108E-03 0.536E-03
0.876E+02 0.992E+02 -.341E+03 -.959E+02 -.109E+03 0.322E+03 0.828E+01 0.999E+01 0.186E+02 -.125E-03 -.496E-03 0.273E-03
-.378E+02 0.794E+02 0.863E+03 0.313E+02 -.109E+03 -.848E+03 0.656E+01 0.291E+02 -.144E+02 0.648E-04 -.127E-03 -.440E-03
-.621E+02 -.290E+02 0.696E+02 0.805E+02 0.386E+02 -.786E+02 -.184E+02 -.975E+01 0.893E+01 -.219E-03 -.209E-03 -.472E-03
-.856E+02 0.649E+01 0.447E+03 0.107E+03 -.906E+01 -.447E+03 -.211E+02 0.250E+01 -.675E-01 0.460E-05 -.120E-03 0.581E-03
0.378E+02 -.269E+02 -.615E+03 -.306E+02 0.133E+02 0.631E+03 -.721E+01 0.136E+02 -.159E+02 -.270E-04 0.214E-03 0.625E-03
0.168E+02 0.975E+02 0.708E+03 -.204E+02 -.120E+03 -.713E+03 0.369E+01 0.230E+02 0.437E+01 -.759E-04 -.292E-04 0.570E-03
0.648E+02 -.943E+01 -.903E+02 -.788E+02 0.644E+01 0.747E+02 0.135E+02 0.234E+01 0.168E+02 0.248E-03 -.461E-04 -.751E-03
0.167E+02 -.936E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.175E+01 -.212E+02 -.443E+01 -.912E-04 -.136E-03 0.500E-03
0.485E+02 -.901E+02 -.326E+03 -.537E+02 0.107E+03 0.343E+03 0.519E+01 -.172E+02 -.162E+02 -.295E-03 -.841E-04 -.405E-03
-.212E+02 0.978E+02 0.159E+03 0.281E+02 -.119E+03 -.150E+03 -.681E+01 0.217E+02 -.899E+01 -.742E-05 -.101E-03 -.102E-03
0.809E+02 0.890E+02 -.860E+03 -.839E+02 -.724E+02 0.890E+03 0.295E+01 -.166E+02 -.307E+02 0.130E-03 -.399E-03 0.633E-03
-.257E+02 -.454E+02 0.303E+03 0.322E+02 0.585E+02 -.314E+03 -.654E+01 -.131E+02 0.107E+02 -.700E-04 -.214E-03 0.133E-03
-.578E+02 0.110E+03 -.949E+03 0.611E+02 -.117E+03 0.972E+03 -.335E+01 0.716E+01 -.226E+02 -.295E-04 0.137E-03 0.674E-03
0.899E+02 -.467E+02 0.892E+03 -.116E+03 0.423E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.182E-03 -.350E-03 0.793E-04
0.719E+02 -.458E+02 -.700E+02 -.873E+02 0.549E+02 0.793E+02 0.151E+02 -.901E+01 -.973E+01 -.157E-03 0.210E-03 -.429E-03
0.103E+03 -.261E+00 0.455E+03 -.127E+03 -.120E+01 -.455E+03 0.241E+02 0.151E+01 -.439E+00 0.931E-05 0.137E-03 0.581E-03
-.654E+02 -.163E+02 -.444E+03 0.827E+02 0.494E+01 0.432E+03 -.173E+02 0.114E+02 0.113E+02 0.425E-04 0.545E-03 0.253E-03
-.458E+02 0.852E+02 0.860E+03 0.400E+02 -.114E+03 -.844E+03 0.583E+01 0.288E+02 -.159E+02 0.115E-03 0.374E-03 -.542E-03
-.518E+02 -.408E+02 0.581E+02 0.664E+02 0.513E+02 -.690E+02 -.146E+02 -.104E+02 0.109E+02 -.201E-03 0.229E-03 -.201E-03
-.891E+02 0.391E+01 0.447E+03 0.111E+03 -.564E+01 -.447E+03 -.219E+02 0.170E+01 -.195E+00 -.816E-05 0.531E-04 0.630E-03
-.641E+02 0.776E+02 -.699E+03 0.846E+02 -.855E+02 0.715E+03 -.204E+02 0.795E+01 -.170E+02 -.587E-04 -.705E-04 0.502E-03
0.997E+01 0.949E+02 0.693E+03 -.122E+02 -.118E+03 -.696E+03 0.223E+01 0.232E+02 0.247E+01 -.834E-04 0.284E-03 0.534E-03
0.494E+02 0.307E+02 -.144E+03 -.614E+02 -.341E+02 0.127E+03 0.122E+02 0.334E+01 0.171E+02 0.155E-03 0.104E-03 -.308E-03
0.183E+02 -.985E+02 0.647E+03 -.200E+02 0.120E+03 -.643E+03 0.163E+01 -.211E+02 -.376E+01 -.149E-03 0.118E-03 0.418E-03
0.580E+02 0.162E+02 -.404E+03 -.694E+02 -.145E+02 0.420E+03 0.115E+02 -.175E+01 -.164E+02 -.178E-03 0.129E-03 -.229E-03
-.354E+02 0.764E+02 0.130E+03 0.448E+02 -.956E+02 -.117E+03 -.935E+01 0.192E+02 -.132E+02 0.151E-04 0.126E-03 -.122E-03
-.413E+02 -.395E+02 0.345E+03 0.522E+02 0.499E+02 -.361E+03 -.109E+02 -.104E+02 0.159E+02 -.263E-04 0.793E-04 0.264E-03
-.106E+03 -.630E+02 -.944E+03 0.116E+03 0.698E+02 0.968E+03 -.101E+02 -.674E+01 -.240E+02 0.442E-04 0.182E-03 0.134E-02
0.685E+02 -.479E+02 0.909E+03 -.899E+02 0.413E+02 -.934E+03 0.214E+02 0.665E+01 0.249E+02 0.253E-04 -.242E-03 -.128E-03
0.535E+02 -.171E+02 -.117E+03 -.667E+02 0.309E+02 0.131E+03 0.132E+02 -.138E+02 -.144E+02 0.317E-03 -.269E-03 -.514E-03
0.599E+02 0.410E+02 0.545E+03 -.761E+02 -.518E+02 -.557E+03 0.162E+02 0.108E+02 0.121E+02 0.913E-04 -.104E-03 0.672E-03
-.214E+02 0.111E+03 -.348E+03 0.114E+02 -.126E+03 0.329E+03 0.101E+02 0.146E+02 0.189E+02 0.319E-03 -.331E-03 0.411E-04
-.578E+02 0.823E+02 0.856E+03 0.544E+02 -.111E+03 -.839E+03 0.331E+01 0.289E+02 -.166E+02 0.284E-03 -.164E-03 -.304E-03
-.786E+02 -.455E+02 0.118E+03 0.966E+02 0.569E+02 -.131E+03 -.180E+02 -.115E+02 0.136E+02 0.850E-04 -.188E-03 -.433E-03
-.328E+02 0.437E+02 0.344E+03 0.399E+02 -.561E+02 -.329E+03 -.714E+01 0.124E+02 -.156E+02 0.138E-04 -.130E-03 0.434E-03
-.795E+02 -.106E+03 -.494E+03 0.890E+02 0.130E+03 0.488E+03 -.946E+01 -.239E+02 0.589E+01 -.188E-03 -.129E-03 0.451E-03
0.357E-01 0.701E+02 0.696E+03 0.390E+00 -.869E+02 -.700E+03 -.376E+00 0.168E+02 0.367E+01 0.732E-04 -.126E-03 0.504E-03
0.601E+01 0.622E+02 -.127E+03 -.102E+02 -.783E+02 0.113E+03 0.534E+01 0.158E+02 0.124E+02 -.291E-03 -.224E-03 -.117E-03
0.544E+01 -.823E+02 0.643E+03 -.825E+01 0.102E+03 -.638E+03 0.278E+01 -.197E+02 -.488E+01 0.559E-04 -.194E-03 0.624E-03
-.101E+02 -.145E+03 -.317E+03 0.270E+01 0.166E+03 0.330E+03 0.739E+01 -.211E+02 -.138E+02 0.380E-03 -.906E-05 -.352E-03
-.313E+02 0.591E+02 0.147E+03 0.365E+02 -.743E+02 -.135E+03 -.525E+01 0.152E+02 -.118E+02 -.184E-04 -.667E-04 0.678E-04
0.111E+02 0.210E+03 -.909E+03 -.168E+02 -.233E+03 0.925E+03 0.556E+01 0.232E+02 -.162E+02 -.332E-04 -.349E-03 0.791E-03
-.144E+02 -.615E+02 0.290E+03 0.178E+02 0.778E+02 -.299E+03 -.333E+01 -.163E+02 0.905E+01 0.848E-04 -.160E-03 0.122E-03
0.753E+02 0.122E+03 -.100E+04 -.883E+02 -.125E+03 0.103E+04 0.130E+02 0.280E+01 -.304E+02 0.134E-03 -.478E-03 0.125E-02
0.705E+02 -.469E+02 0.905E+03 -.926E+02 0.410E+02 -.929E+03 0.222E+02 0.589E+01 0.240E+02 -.530E-04 -.392E-03 0.169E-03
0.469E+02 -.594E+02 -.110E+03 -.580E+02 0.716E+02 0.125E+03 0.109E+02 -.121E+02 -.154E+02 0.275E-03 0.260E-03 -.560E-03
0.622E+02 0.447E+02 0.563E+03 -.781E+02 -.567E+02 -.577E+03 0.159E+02 0.120E+02 0.140E+02 0.775E-04 0.991E-04 0.742E-03
-.297E+02 0.438E+01 -.492E+03 0.320E+02 -.200E+02 0.481E+03 -.217E+01 0.156E+02 0.110E+02 -.934E-04 0.402E-03 0.536E-03
-.553E+02 0.821E+02 0.856E+03 0.509E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.165E+02 0.191E-03 0.393E-03 -.314E-03
-.600E+02 -.362E+02 0.813E+02 0.751E+02 0.482E+02 -.943E+02 -.151E+02 -.119E+02 0.130E+02 0.368E-04 0.178E-03 -.913E-04
-.509E+02 0.349E+02 0.359E+03 0.615E+02 -.466E+02 -.346E+03 -.106E+02 0.118E+02 -.133E+02 0.387E-04 0.121E-03 0.498E-03
-.108E+03 0.597E+02 -.651E+03 0.126E+03 -.679E+02 0.658E+03 -.181E+02 0.817E+01 -.794E+01 -.136E-03 -.220E-03 0.220E-03
0.454E+01 0.491E+02 0.702E+03 -.460E+01 -.641E+02 -.705E+03 0.119E+00 0.150E+02 0.388E+01 0.922E-04 0.332E-03 0.393E-03
0.421E+02 0.632E+02 -.179E+03 -.557E+02 -.776E+02 0.163E+03 0.129E+02 0.148E+02 0.173E+02 -.346E-04 0.271E-03 -.379E-03
0.111E+01 -.922E+02 0.655E+03 -.329E+01 0.113E+03 -.651E+03 0.212E+01 -.205E+02 -.389E+01 0.836E-04 0.144E-03 0.489E-03
0.252E+02 0.169E+02 -.388E+03 -.356E+02 -.107E+02 0.401E+03 0.105E+02 -.620E+01 -.123E+02 0.218E-03 -.311E-05 -.159E-03
-.363E+02 0.226E+02 0.127E+03 0.461E+02 -.301E+02 -.113E+03 -.976E+01 0.742E+01 -.144E+02 -.513E-04 0.137E-03 0.539E-04
0.322E+02 -.934E+02 -.622E+03 -.434E+02 0.931E+02 0.599E+03 0.115E+02 0.229E+00 0.230E+02 0.236E-03 0.528E-03 0.119E-02
-.229E+02 -.528E+02 0.302E+03 0.286E+02 0.659E+02 -.313E+03 -.563E+01 -.131E+02 0.114E+02 0.620E-04 0.123E-03 0.271E-03
0.942E+02 -.146E+03 -.838E+03 -.103E+03 0.157E+03 0.852E+03 0.895E+01 -.113E+02 -.134E+02 -.164E-03 0.575E-03 0.147E-02
0.147E+02 0.105E+03 -.954E+03 -.159E+02 -.111E+03 0.973E+03 0.149E+01 0.577E+01 -.200E+02 0.456E-04 -.872E-04 0.148E-02
0.166E+01 0.589E+01 -.484E+03 -.227E+02 0.180E+02 0.476E+03 0.211E+02 -.240E+02 0.765E+01 0.324E-03 -.373E-03 0.521E-03
-.814E+02 -.162E+03 -.948E+03 0.108E+03 0.155E+03 0.976E+03 -.262E+02 0.712E+01 -.281E+02 -.345E-03 -.234E-03 0.616E-03
-.914E+02 0.766E+01 -.924E+03 0.114E+03 0.234E+02 0.934E+03 -.222E+02 -.311E+02 -.104E+02 -.260E-03 0.964E-04 0.169E-02
0.960E+02 -.157E+03 -.726E+03 -.104E+03 0.183E+03 0.704E+03 0.812E+01 -.256E+02 0.228E+02 -.651E-04 0.370E-03 0.126E-02
-.612E+02 0.140E+02 -.931E+03 0.384E+02 -.215E+02 0.960E+03 0.225E+02 0.794E+01 -.288E+02 -.567E-04 0.110E-03 0.128E-02
0.141E+03 -.110E+03 -.772E+03 -.176E+03 0.118E+03 0.798E+03 0.348E+02 -.842E+01 -.251E+02 -.739E-03 0.252E-03 0.123E-02
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.533E+00 -.262E-04 -.961E-04 -.479E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.173E-05 -.289E-04 -.123E-03
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 -.522E-05 -.374E-04 -.158E-04
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.749E-05 0.646E-04 -.177E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.512E-05 -.705E-04 -.272E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.210E-04 -.475E-04 -.700E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.238E-04 -.342E-04 0.623E-05
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.203E-04 0.738E-04 -.118E-03
-.325E+02 0.403E+02 -.278E+02 0.382E+02 -.435E+02 0.234E+02 -.565E+01 0.316E+01 0.439E+01 0.417E-04 -.661E-04 -.957E-06
0.456E+02 0.553E+02 -.961E+02 -.515E+02 -.600E+02 0.927E+02 0.583E+01 0.471E+01 0.332E+01 -.192E-04 -.811E-04 0.474E-04
0.468E+02 -.762E+02 -.145E+03 -.517E+02 0.828E+02 0.145E+03 0.495E+01 -.662E+01 0.529E+00 -.694E-04 -.518E-04 0.118E-03
-.240E+02 0.750E+02 -.162E+03 0.264E+02 -.828E+02 0.163E+03 -.238E+01 0.777E+01 -.466E+00 0.152E-04 0.207E-04 0.254E-03
0.382E+02 -.208E+01 -.193E+03 -.431E+02 -.729E+00 0.199E+03 0.511E+01 0.271E+01 -.597E+01 -.721E-05 0.367E-04 0.283E-03
-.920E+02 -.126E+02 -.153E+03 0.100E+03 0.141E+02 0.154E+03 -.814E+01 -.133E+01 -.414E+00 -.530E-04 0.207E-04 0.155E-03
-.548E+02 0.342E+01 -.152E+03 0.615E+02 -.543E+01 0.154E+03 -.714E+01 0.224E+01 -.281E+01 -.144E-03 0.348E-04 0.122E-03
0.251E+02 -.366E+02 -.781E+02 -.257E+02 0.373E+02 0.703E+02 0.535E+00 -.560E+00 0.800E+01 -.911E-04 0.758E-04 0.319E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.465E+02 0.972E+02 0.171E-12 -.149E-12 -.229E-11 0.137E+03 0.467E+02 -.971E+02 -.419E-03 0.266E-03 0.262E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.021220 0.090275 0.055569
3.62532 1.19678 7.19420 -0.071024 -0.051867 -0.080509
2.93926 0.85065 14.25336 -0.036824 -0.004021 0.027713
0.96230 3.86229 3.50492 -0.005564 -0.035380 -0.029469
0.89405 3.71081 10.83523 -0.050038 0.503156 -0.552652
3.40850 3.60253 5.35461 -0.014682 0.018217 -0.087472
3.35142 3.37811 12.56854 0.007726 -0.043710 -0.020191
1.23929 6.13935 8.94711 -0.100232 -0.202018 0.205698
3.68274 6.07182 7.18273 -0.022724 -0.000421 0.030161
3.27223 5.74270 14.50364 0.119966 0.019139 0.205791
1.08982 8.71998 3.43246 -0.000771 -0.011034 -0.046347
0.84398 8.52481 10.85858 0.487650 -0.243411 0.014285
3.48793 8.48349 5.35145 -0.013469 -0.031768 -0.093822
3.36626 8.15936 12.63985 0.034149 -0.012651 -0.007013
6.07189 1.67656 9.05853 0.016445 -0.046490 -0.209216
8.45604 0.95268 7.21879 0.068735 -0.031554 -0.114647
7.92339 1.19742 14.45512 -0.074753 0.004504 0.020747
5.79779 3.58460 3.47826 0.035998 -0.019506 -0.021733
5.83046 4.12716 10.79817 -0.291670 0.846450 -0.240639
8.23616 3.37556 5.37470 0.017894 0.058724 -0.092676
8.15451 3.44429 12.55491 0.023674 0.000476 0.009809
6.14379 6.60354 9.02142 -0.062711 -0.077144 0.109195
8.51838 5.88055 7.14556 0.054445 0.021009 0.018224
7.99293 6.40842 15.24330 -0.001401 -0.040617 -0.055025
5.86898 8.46188 3.45629 0.038007 -0.000890 -0.004761
5.73321 9.00119 10.85066 0.316560 -0.653157 0.544971
8.33456 8.27454 5.30321 0.004346 0.004456 -0.117607
8.18702 8.35290 12.75787 0.008089 -0.022904 0.030457
9.40885 3.77056 15.24458 0.049187 0.071295 -0.004049
5.26283 2.09930 15.20662 0.032135 -0.106157 -0.052841
5.61431 4.94684 16.34478 -0.420568 0.052044 -0.549631
0.68013 0.15666 2.41968 -0.009910 -0.017659 0.020864
0.77674 0.28839 10.27115 -0.106471 -0.024531 -0.000442
2.92021 2.35439 6.28671 0.004803 0.005042 0.038984
2.94283 1.81990 12.93628 -0.067195 -0.041673 -0.102742
1.48725 2.62644 2.51923 0.005952 0.039584 0.012583
1.50449 2.70336 9.72062 -0.028402 -0.159241 -0.068569
4.05737 4.77897 6.27447 0.023564 -0.071699 -0.005658
3.49391 4.24530 13.94528 -0.065101 -0.062338 -0.125980
4.51547 3.01862 4.31122 0.029279 -0.022171 0.013912
4.35234 3.66185 11.25916 -0.481273 -0.649216 1.207767
2.15280 4.25210 4.55288 -0.037114 0.019888 0.021928
1.91844 3.96530 12.03384 -0.005836 0.003363 -0.021528
2.58763 0.69299 8.34567 0.017790 -0.004669 -0.009992
1.46149 0.70014 14.91918 -0.062565 0.003523 -0.005409
0.11914 1.41836 7.87318 -0.028992 0.024298 -0.014361
8.72495 2.25828 15.42898 0.016147 0.004272 0.037393
0.47749 5.07869 2.56876 -0.005135 -0.016287 0.026156
0.67346 5.14452 10.10211 -0.268853 0.150452 -0.442073
2.98699 7.24018 6.28258 -0.014142 0.046734 -0.004739
3.74864 6.71182 13.26687 0.068130 0.031615 -0.094701
1.59822 7.43957 2.49717 0.003273 0.000539 0.022166
1.38621 7.59228 9.65365 -0.049773 0.124547 0.010215
4.09230 9.67716 6.28416 0.019859 -0.025083 0.026395
3.65508 9.20020 13.85279 0.008800 -0.035390 -0.049626
4.62673 7.89546 4.34654 0.011699 0.003143 0.033509
4.26854 8.48829 11.32903 0.162245 -0.070339 -0.032651
2.25809 9.11915 4.50065 -0.016205 0.025626 0.033881
1.81570 8.39446 12.17045 0.003958 -0.088319 -0.017731
2.68258 5.63446 8.39551 0.058453 0.019922 -0.062995
0.26254 6.26723 7.65904 -0.009447 0.060381 -0.073474
9.00852 5.24287 15.91678 0.001482 0.105258 0.017543
5.41966 9.63397 2.44706 0.011550 -0.016127 0.014376
5.59094 0.79048 10.34187 0.076907 -0.052810 0.243216
7.94797 1.90773 6.00750 -0.025147 0.021828 0.044130
7.64301 1.95774 13.02746 0.027121 0.050317 0.001890
6.32127 2.31611 2.53522 -0.017028 0.023770 0.011010
6.40232 3.17232 9.60885 0.081243 -0.056521 0.191138
8.54868 4.34355 6.64167 -0.012137 -0.087320 -0.030366
8.97816 4.18247 13.72530 0.035325 -0.011837 -0.009839
9.48451 3.21744 4.35364 0.049722 -0.033714 0.003961
9.20524 3.18990 11.41077 1.109052 -0.325586 -1.744796
6.96219 3.95791 4.55639 -0.039558 0.012450 0.017701
6.86470 4.24969 12.05027 0.013023 0.018638 0.006391
7.37668 0.95853 8.42851 -0.087385 0.025663 0.083158
6.50425 0.98169 15.26264 -0.083859 -0.037719 -0.071852
4.93530 1.82047 7.91530 0.074431 0.015820 0.088245
3.81901 1.43144 15.51188 0.058981 0.041165 -0.083168
5.38295 4.77343 2.47535 -0.005259 -0.003972 -0.004880
5.71103 5.65066 10.26152 -0.196605 0.062618 -0.336534
8.03299 6.78748 5.88898 -0.031881 0.038175 0.006115
8.17212 7.00976 13.70812 0.143126 0.011083 0.081185
6.36138 7.17899 2.51733 0.011553 0.019177 0.014834
6.30128 8.10329 9.62575 -0.001555 0.120177 -0.052672
8.65088 9.21306 6.59520 0.011687 -0.022829 0.024111
8.62650 9.54170 13.91520 0.031838 -0.003061 -0.017065
9.58184 8.14126 4.28272 0.059263 -0.027306 0.019505
9.10970 8.08260 11.38462 -0.691630 0.460980 1.652453
7.06457 8.87128 4.48811 -0.053615 0.040682 0.001866
6.74018 8.83699 12.16257 0.030278 0.013058 0.021301
7.54638 6.06967 8.42733 -0.022876 -0.008349 -0.001187
6.55974 5.64175 15.21936 0.379180 -0.115727 -0.355309
5.05150 6.64868 7.82851 0.008174 0.020946 -0.042528
4.18957 5.70677 15.89233 0.169912 -0.050828 0.139455
5.42005 3.34096 16.21417 0.302316 -0.207717 -0.108091
5.27502 2.61769 13.63687 -0.000803 -0.164010 0.032685
8.08521 7.59136 16.37680 -0.005470 -0.106115 -0.110224
1.18564 3.56351 15.76154 0.045459 -0.028846 -0.022945
1.77661 6.30485 14.80644 0.000182 0.116207 0.043333
6.33733 5.03582 17.82839 -0.292225 0.377493 -0.042108
4.02045 6.27042 18.41447 -0.194686 0.173322 1.188849
0.98784 1.10046 2.51593 0.003503 -0.015535 -0.014368
1.92887 2.91052 1.70251 0.007651 -0.015720 -0.006529
0.91756 5.97300 2.56970 0.010312 0.009395 -0.012053
2.02938 7.68826 1.66312 0.000618 -0.016284 0.003735
5.75480 0.82636 2.53414 0.003874 -0.013953 -0.028949
6.69750 2.58163 1.68004 0.000484 -0.011737 0.000656
5.75744 5.69562 2.54052 0.013697 0.016463 -0.011985
6.75099 7.43171 1.66419 0.004752 -0.020169 0.003535
5.99560 2.20800 13.10854 -0.002248 -0.023448 -0.069784
0.78140 0.13995 14.50096 -0.082091 -0.053679 -0.021269
7.49373 8.35788 16.28394 0.029310 -0.020459 0.008876
1.45026 2.62112 15.80303 0.026217 -0.001393 0.005941
1.19681 5.96787 15.51007 0.186592 -0.093153 0.203601
7.29705 5.19834 17.84259 -0.040333 0.156626 -0.059056
4.91267 5.99566 18.72400 -0.450177 0.227898 -0.420871
4.01004 6.32021 17.43892 -0.029582 0.137356 0.238230
-----------------------------------------------------------------------------------
total drift: 0.022873 0.104759 0.051269
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3668534214 eV
energy without entropy= -846.3784493357 energy(sigma->0) = -846.37071873
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.992 0.509 2.134
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 0.606 0.929 0.475 2.010
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.965 0.493 2.078
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.112
13 0.619 0.975 0.508 2.102
14 0.622 0.980 0.511 2.113
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.466 2.028
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.439 1.940
29 0.624 0.960 0.477 2.061
30 0.629 0.981 0.498 2.108
31 0.619 0.954 0.479 2.052
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.235 2.982 0.006 4.223
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 3.006 0.006 4.248
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.237 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 3.004 0.005 4.240
47 1.236 2.963 0.006 4.205
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 2.988 0.006 4.227
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 2.991 0.007 4.239
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.989 0.005 4.227
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.947 0.006 4.194
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 1.243 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
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 2.999 0.006 4.243
75 1.232 3.005 0.005 4.242
76 1.240 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.245 2.971 0.008 4.224
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 2.972 0.005 4.207
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.239 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.981 0.004 4.215
91 1.231 3.008 0.005 4.244
92 1.240 2.991 0.006 4.238
93 1.231 3.007 0.005 4.242
94 1.234 2.972 0.005 4.211
95 1.234 3.003 0.005 4.242
96 1.246 2.982 0.011 4.238
97 1.244 2.952 0.011 4.206
98 1.246 2.958 0.011 4.215
99 1.240 2.970 0.010 4.220
100 1.242 2.959 0.010 4.211
101 1.245 2.948 0.014 4.208
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.149 0.006 0.000 0.155
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.150 0.006 0.000 0.157
116 0.152 0.006 0.000 0.158
117 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 108.12 239.36 16.12 363.61
total amount of memory used by VASP MPI-rank0 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. 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): 1070.641
User time (sec): 884.459
System time (sec): 186.182
Elapsed time (sec): 1070.908
Maximum memory used (kb): 941200.
Average memory used (kb): N/A
Minor page faults: 314492
Major page faults: 0
Voluntary context switches: 22171