./iterations/neb0_image04_iter49_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 12:17:03
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 0.301 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 0.346 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 1.67
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.837 0.539- 57 1.62 51 1.62 55 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 0.354 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 0.821 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 0.858 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
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 0.575 0.508 0.697- 95 1.63 92 1.63 100 1.66 94 1.67
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 0.358 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- 14 1.62 26 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 0.925 0.538 0.680- 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 0.922 0.429 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.57 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.436 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.101 0.651- 17 1.65 30 1.67
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 0.720 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 1.71
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 0.674 0.578 0.649- 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 1.67 31 1.67
95 0.557 0.342 0.692- 30 1.61 31 1.63
96 0.541 0.268 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 0.183 0.648 0.632- 114 0.97 10 1.63
100 0.649 0.519 0.761- 115 0.97 31 1.66
101 0.412 0.642 0.786- 117 0.95 116 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 0.226 0.559- 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 0.124 0.612 0.662- 99 0.97
115 0.748 0.534 0.761- 100 0.97
116 0.504 0.617 0.800- 101 0.98
117 0.411 0.649 0.746- 101 0.95
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.126375450 0.128919810 0.385945400
0.372044600 0.122818360 0.307081140
0.301313680 0.087134970 0.608315280
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343935460 0.346380890 0.536295120
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.335514560 0.589207960 0.618794080
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345671850 0.837302480 0.539490390
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813174760 0.123077180 0.617062840
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836900410 0.353663370 0.535876710
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820688110 0.657810600 0.650642940
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840225660 0.857501800 0.544558020
0.965700180 0.387032200 0.650657230
0.539924760 0.214951680 0.648878580
0.575393580 0.507788340 0.697128000
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.301765500 0.186618300 0.552090050
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.358388970 0.435506190 0.595057770
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196908670 0.406975400 0.513632510
0.265553040 0.071117070 0.356231120
0.149668750 0.071845680 0.636812980
0.012226590 0.145558030 0.336063180
0.895385150 0.231804670 0.658660620
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.385469100 0.688910770 0.566319740
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375203470 0.944206210 0.591268640
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186484360 0.860818410 0.519474060
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924760220 0.538065220 0.679534770
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784324610 0.201083640 0.556088830
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.921621220 0.429151970 0.585831540
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704506590 0.436161840 0.514342690
0.757023620 0.098367930 0.359767150
0.667495090 0.100712390 0.651471580
0.506479600 0.186823210 0.337860890
0.391593780 0.146806210 0.662054070
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.839451270 0.719537970 0.585099470
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.885066750 0.979203910 0.594031280
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691628700 0.906920270 0.519125510
0.774439330 0.622893030 0.359716800
0.673735420 0.578179290 0.648988280
0.518404930 0.682313640 0.334156250
0.429638890 0.585938260 0.678234190
0.557257590 0.342279770 0.691999760
0.541256750 0.268281080 0.581890970
0.829934860 0.779075450 0.699011770
0.121732920 0.365681180 0.672741570
0.182602500 0.647715800 0.632376810
0.648837900 0.519356420 0.760945980
0.411990380 0.641643100 0.786095960
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
0.615341870 0.226347590 0.559381770
0.079950960 0.014228660 0.618939880
0.769188250 0.857648530 0.695093410
0.148890120 0.269017630 0.674542400
0.123892840 0.611998560 0.662498370
0.747640420 0.534387660 0.761236770
0.504302070 0.616906240 0.799510110
0.410618110 0.649389050 0.745600920
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
0.30131368 0.08713497 0.60831528
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34393546 0.34638089 0.53629512
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33551456 0.58920796 0.61879408
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34567185 0.83730248 0.53949039
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81317476 0.12307718 0.61706284
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83690041 0.35366337 0.53587671
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82068811 0.65781060 0.65064294
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84022566 0.85750180 0.54455802
0.96570018 0.38703220 0.65065723
0.53992476 0.21495168 0.64887858
0.57539358 0.50778834 0.69712800
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30176550 0.18661830 0.55209005
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35838897 0.43550619 0.59505777
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19690867 0.40697540 0.51363251
0.26555304 0.07111707 0.35623112
0.14966875 0.07184568 0.63681298
0.01222659 0.14555803 0.33606318
0.89538515 0.23180467 0.65866062
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38546910 0.68891077 0.56631974
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37520347 0.94420621 0.59126864
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18648436 0.86081841 0.51947406
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92476022 0.53806522 0.67953477
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78432461 0.20108364 0.55608883
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92162122 0.42915197 0.58583154
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70450659 0.43616184 0.51434269
0.75702362 0.09836793 0.35976715
0.66749509 0.10071239 0.65147158
0.50647960 0.18682321 0.33786089
0.39159378 0.14680621 0.66205407
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83945127 0.71953797 0.58509947
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88506675 0.97920391 0.59403128
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69162870 0.90692027 0.51912551
0.77443933 0.62289303 0.35971680
0.67373542 0.57817929 0.64898828
0.51840493 0.68231364 0.33415625
0.42963889 0.58593826 0.67823419
0.55725759 0.34227977 0.69199976
0.54125675 0.26828108 0.58189097
0.82993486 0.77907545 0.69901177
0.12173292 0.36568118 0.67274157
0.18260250 0.64771580 0.63237681
0.64883790 0.51935642 0.76094598
0.41199038 0.64164310 0.78609596
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
0.61534187 0.22634759 0.55938177
0.07995096 0.01422866 0.61893988
0.76918825 0.85764853 0.69509341
0.14889012 0.26901763 0.67454240
0.12389284 0.61199856 0.66249837
0.74764042 0.53438766 0.76123677
0.50430207 0.61690624 0.79951011
0.41061811 0.64938905 0.74560092
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.93609692 0.84907103 14.25141572
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35141718 3.37524623 12.56415046
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.26936124 5.74143091 14.49690969
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36833712 8.15894330 12.63900822
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92383508 1.19930343 14.45635076
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15502540 3.44620905 12.55434808
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99704756 6.40991699 15.24305459
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18742770 8.35577194 12.75773103
9.41009158 3.77136561 15.24338937
5.26119964 2.09455795 15.20171973
5.60681917 4.94805208 16.33209170
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94049960 1.81846843 12.93418902
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.49225681 4.24371168 13.94082302
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91874109 3.96569853 12.03321808
2.58763380 0.69298749 8.34566869
1.45842019 0.70008730 14.91905072
0.11913981 1.41836402 7.87318064
8.72491942 2.25877888 15.43089023
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.75613426 6.71296699 13.26755765
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65610268 9.20064746 13.85205249
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81716328 8.38809005 12.17007205
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01115951 5.24307968 15.91992314
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64270998 1.95942333 13.02787116
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.98057209 4.18179412 13.72467385
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86493766 4.25010054 12.04985595
7.37668040 0.95852859 8.42850966
6.50428576 0.98137376 15.26246771
4.93529930 1.82046514 7.91529682
3.81581510 1.43052669 15.51039089
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.17988180 7.01140823 13.70752315
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62437363 9.54167624 13.91677474
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73945137 8.83732133 12.16190633
7.54638465 6.06966901 8.42733008
6.56509353 5.63396402 15.20428975
5.05150353 6.64868245 7.82850569
4.18653883 5.70956991 15.88945357
5.43009628 3.33528361 16.21194894
5.27417897 2.61421669 13.63235544
8.08715085 7.59156049 16.37622406
1.18620453 3.56331444 15.76077422
1.77933719 6.31155002 14.81512154
6.32248413 5.06077515 17.82719892
4.01456610 6.25237569 18.41640460
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
5.99608809 2.20560335 13.10501711
0.77906774 0.13864862 14.50032545
7.49521645 8.35720172 16.28442598
1.45083297 2.62139387 15.80296349
1.20725148 5.96350981 15.52079981
7.28524750 5.20724436 17.83401145
4.91408075 6.01133181 18.73066701
4.00119426 6.32785471 17.46769976
--------------------------------------------------------------------------------------------------------
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 1352 (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) : 0.4238498E+04 (-0.2386845E+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 = 46096.63458905
-Hartree energ DENC = -76198.47869448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30383075
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01694022
eigenvalues EBANDS = -1933.03843666
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.49814529 eV
energy without entropy = 4238.48120507 energy(sigma->0) = 4238.49249855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4667064E+04 (-0.4571048E+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 = 46096.63458905
-Hartree energ DENC = -76198.47869448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30383075
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01734977
eigenvalues EBANDS = -6600.10308085
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.56608935 eV
energy without entropy = -428.58343912 energy(sigma->0) = -428.57187261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5141722E+03 (-0.5119317E+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 = 46096.63458905
-Hartree energ DENC = -76198.47869448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30383075
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01716095
eigenvalues EBANDS = -7114.27506464
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.73826196 eV
energy without entropy = -942.75542291 energy(sigma->0) = -942.74398228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1231725E+02 (-0.1227049E+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 = 46096.63458905
-Hartree energ DENC = -76198.47869448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30383075
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01676820
eigenvalues EBANDS = -7126.59192120
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.05551128 eV
energy without entropy = -955.07227948 energy(sigma->0) = -955.06110068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4054689E+00 (-0.4049154E+00)
number of electron 559.9999800 magnetization
augmentation part 51.9085674 magnetization
Broyden mixing:
rms(total) = 0.81285E+01 rms(broyden)= 0.81229E+01
rms(prec ) = 0.84403E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.63458905
-Hartree energ DENC = -76198.47869448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30383075
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01659433
eigenvalues EBANDS = -7126.99721622
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.46098016 eV
energy without entropy = -955.47757449 energy(sigma->0) = -955.46651161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082292E+03 (-0.4707141E+02)
number of electron 559.9999837 magnetization
augmentation part 42.2666081 magnetization
Broyden mixing:
rms(total) = 0.37658E+01 rms(broyden)= 0.37635E+01
rms(prec ) = 0.37985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
1.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.63458905
-Hartree energ DENC = -77502.30368684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.25882353
PAW double counting = 45920.39492647 -45523.79072755
entropy T*S EENTRO = 0.01159595
eigenvalues EBANDS = -5775.15447149
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23177989 eV
energy without entropy = -847.24337583 energy(sigma->0) = -847.23564520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4712345E+00 (-0.1450897E+01)
number of electron 559.9999840 magnetization
augmentation part 41.5827578 magnetization
Broyden mixing:
rms(total) = 0.14609E+01 rms(broyden)= 0.14607E+01
rms(prec ) = 0.14888E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
1.2775 1.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.63458905
-Hartree energ DENC = -77709.66971638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.43410650
PAW double counting = 65611.51719187 -65214.60384210
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5578.80164125
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76054542 eV
energy without entropy = -846.77214132 energy(sigma->0) = -846.76441072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3321565E+00 (-0.9680273E-01)
number of electron 559.9999839 magnetization
augmentation part 41.7952709 magnetization
Broyden mixing:
rms(total) = 0.59514E+00 rms(broyden)= 0.59512E+00
rms(prec ) = 0.61244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
1.0863 1.0863 2.4999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.63458905
-Hartree energ DENC = -77804.98727549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.36988090
PAW double counting = 75614.11944068 -75217.26920562
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5487.02458538
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42838896 eV
energy without entropy = -846.43998487 energy(sigma->0) = -846.43225426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4791524E-01 (-0.4087877E-01)
number of electron 559.9999840 magnetization
augmentation part 41.7202941 magnetization
Broyden mixing:
rms(total) = 0.85367E-01 rms(broyden)= 0.85321E-01
rms(prec ) = 0.96138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
2.5194 1.0382 1.0382 1.4100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.63458905
-Hartree energ DENC = -77928.24484690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28015171
PAW double counting = 83475.55865774 -83079.28477710
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5369.05301513
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38047372 eV
energy without entropy = -846.39206963 energy(sigma->0) = -846.38433902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5412483E-02 (-0.7463056E-02)
number of electron 559.9999840 magnetization
augmentation part 41.6768064 magnetization
Broyden mixing:
rms(total) = 0.60157E-01 rms(broyden)= 0.60127E-01
rms(prec ) = 0.68433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3802
2.5521 1.6610 1.0280 1.0280 0.6319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.63458905
-Hartree energ DENC = -77951.30742376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83264725
PAW double counting = 83041.18004837 -82644.86850888
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5346.58600514
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38588620 eV
energy without entropy = -846.39748211 energy(sigma->0) = -846.38975151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.8527464E-03 (-0.6598703E-03)
number of electron 559.9999840 magnetization
augmentation part 41.6902933 magnetization
Broyden mixing:
rms(total) = 0.34740E-01 rms(broyden)= 0.34737E-01
rms(prec ) = 0.43660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
2.5082 2.2097 1.0326 1.0326 1.0116 1.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.63458905
-Hartree energ DENC = -77961.64448242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93447504
PAW double counting = 82836.15146892 -82439.76054108
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5336.42930986
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38503346 eV
energy without entropy = -846.39662937 energy(sigma->0) = -846.38889876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2637537E-03 (-0.7236357E-03)
number of electron 559.9999840 magnetization
augmentation part 41.6908083 magnetization
Broyden mixing:
rms(total) = 0.12111E-01 rms(broyden)= 0.12098E-01
rms(prec ) = 0.21429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4930
2.9194 2.5226 1.1408 1.1408 0.8932 0.9171 0.9171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.63458905
-Hartree energ DENC = -77978.53697117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07513001
PAW double counting = 82515.16543005 -82118.70876939
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5319.74347268
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38529721 eV
energy without entropy = -846.39689312 energy(sigma->0) = -846.38916251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.3003426E-02 (-0.4471482E-03)
number of electron 559.9999840 magnetization
augmentation part 41.6958943 magnetization
Broyden mixing:
rms(total) = 0.13823E-01 rms(broyden)= 0.13817E-01
rms(prec ) = 0.18115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4992
3.1128 2.5427 1.1391 1.1391 1.1397 1.1397 0.8904 0.8904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.63458905
-Hartree energ DENC = -77991.18931018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14546190
PAW double counting = 82407.78736830 -82011.28033345
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5307.21484315
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38830063 eV
energy without entropy = -846.39989655 energy(sigma->0) = -846.39216594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4197206E-02 (-0.3207923E-03)
number of electron 559.9999840 magnetization
augmentation part 41.6958888 magnetization
Broyden mixing:
rms(total) = 0.97367E-02 rms(broyden)= 0.97278E-02
rms(prec ) = 0.12648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5745
3.4352 2.4763 2.0563 1.1276 1.1276 1.0233 0.9119 1.0061 1.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.63458905
-Hartree energ DENC = -77998.80632764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.17156339
PAW double counting = 82454.82007035 -82058.30942003
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5299.63173986
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39249784 eV
energy without entropy = -846.40409375 energy(sigma->0) = -846.39636315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.4606201E-02 (-0.1117078E-03)
number of electron 559.9999840 magnetization
augmentation part 41.6936166 magnetization
Broyden mixing:
rms(total) = 0.34322E-02 rms(broyden)= 0.34263E-02
rms(prec ) = 0.55702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7020
4.7728 2.7473 2.4998 1.0860 1.0860 1.0719 1.0719 0.8941 0.8941 0.8958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.63458905
-Hartree energ DENC = -78006.85402933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.20525589
PAW double counting = 82545.36972127 -82148.86720184
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5291.61420599
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39710404 eV
energy without entropy = -846.40869996 energy(sigma->0) = -846.40096935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2648519E-02 (-0.4838207E-04)
number of electron 559.9999840 magnetization
augmentation part 41.6923281 magnetization
Broyden mixing:
rms(total) = 0.37377E-02 rms(broyden)= 0.37363E-02
rms(prec ) = 0.44388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7197
5.3526 2.8207 2.4737 1.0371 1.0371 1.2405 1.0230 1.0230 1.1020 0.9035
0.9035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.63458905
-Hartree energ DENC = -78011.71220382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.21224063
PAW double counting = 82573.37098414 -82176.87292669
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5286.76120277
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39975256 eV
energy without entropy = -846.41134847 energy(sigma->0) = -846.40361787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1140057E-02 (-0.2367420E-04)
number of electron 559.9999840 magnetization
augmentation part 41.6922571 magnetization
Broyden mixing:
rms(total) = 0.26072E-02 rms(broyden)= 0.26053E-02
rms(prec ) = 0.30710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6975
5.6146 2.7908 2.4619 1.0118 1.0118 1.2227 1.2227 1.2686 1.0481 1.0481
0.8345 0.8345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.63458905
-Hartree energ DENC = -78012.98276703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.20727762
PAW double counting = 82556.45937571 -82159.96216240
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5285.48597247
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40089262 eV
energy without entropy = -846.41248853 energy(sigma->0) = -846.40475792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.6426726E-03 (-0.3218298E-05)
number of electron 559.9999840 magnetization
augmentation part 41.6926461 magnetization
Broyden mixing:
rms(total) = 0.13884E-02 rms(broyden)= 0.13881E-02
rms(prec ) = 0.17888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8535
6.7843 3.1162 2.5004 2.5004 0.9739 0.9739 1.2002 1.2002 1.0322 1.0322
0.9432 0.9432 0.8957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.63458905
-Hartree energ DENC = -78013.59182311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.20373711
PAW double counting = 82545.84991913 -82149.35261786
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5284.87410653
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40153529 eV
energy without entropy = -846.41313120 energy(sigma->0) = -846.40540060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.6150335E-03 (-0.4068847E-05)
number of electron 559.9999840 magnetization
augmentation part 41.6929313 magnetization
Broyden mixing:
rms(total) = 0.70830E-03 rms(broyden)= 0.70754E-03
rms(prec ) = 0.87295E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8463
7.0928 3.3795 2.5843 2.4686 0.9887 0.9887 1.1962 1.1962 1.0222 1.0222
1.0917 1.0917 0.8629 0.8629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.63458905
-Hartree energ DENC = -78014.37144805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.20102065
PAW double counting = 82539.70889153 -82143.21254943
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5284.09142099
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40215032 eV
energy without entropy = -846.41374624 energy(sigma->0) = -846.40601563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.1051570E-03 (-0.3192460E-05)
number of electron 559.9999840 magnetization
augmentation part 41.6927136 magnetization
Broyden mixing:
rms(total) = 0.63823E-03 rms(broyden)= 0.63708E-03
rms(prec ) = 0.72398E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8175
7.3474 3.5711 2.7897 2.4744 1.2616 1.2616 0.9849 0.9849 1.2289 1.0134
1.0134 0.9164 0.9164 0.8380 0.6598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.63458905
-Hartree energ DENC = -78014.53670431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.20331783
PAW double counting = 82541.39785983 -82144.90170495
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5283.92837984
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40225548 eV
energy without entropy = -846.41385140 energy(sigma->0) = -846.40612079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4792900E-04 (-0.3244805E-06)
number of electron 559.9999840 magnetization
augmentation part 41.6928048 magnetization
Broyden mixing:
rms(total) = 0.55438E-03 rms(broyden)= 0.55434E-03
rms(prec ) = 0.60416E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8300
7.4655 3.7890 2.8116 2.4532 1.7451 0.9746 0.9746 1.2358 1.2358 0.9545
0.9545 1.0594 1.0594 0.8527 0.8572 0.8572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.63458905
-Hartree energ DENC = -78014.60062516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.20365895
PAW double counting = 82540.49897932 -82144.00181488
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5283.86585761
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40230341 eV
energy without entropy = -846.41389932 energy(sigma->0) = -846.40616872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2450436E-04 (-0.2293442E-06)
number of electron 559.9999840 magnetization
augmentation part 41.6928349 magnetization
Broyden mixing:
rms(total) = 0.24802E-03 rms(broyden)= 0.24790E-03
rms(prec ) = 0.28255E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8978
7.7837 4.6323 2.9352 2.4973 2.2765 0.9875 0.9875 1.1810 1.1810 1.1307
1.0574 1.0574 0.9946 0.8401 0.8401 0.9398 0.9398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.63458905
-Hartree energ DENC = -78014.65338561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.20420366
PAW double counting = 82542.66509054 -82146.16728703
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5283.81430544
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40232792 eV
energy without entropy = -846.41392383 energy(sigma->0) = -846.40619322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8959149E-05 (-0.1527464E-06)
number of electron 559.9999840 magnetization
augmentation part 41.6928349 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.63458905
-Hartree energ DENC = -78014.70786134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.20496176
PAW double counting = 82543.25242105 -82146.75438293
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5283.76083137
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40233687 eV
energy without entropy = -846.41393279 energy(sigma->0) = -846.40620218
--------------------------------------------------------------------------------------------------------
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 -90.3427 2 -90.3220 3 -90.2037 4 -89.9687 5 -90.1104
6 -90.2394 7 -90.4116 8 -90.2112 9 -90.2640 10 -90.1863
11 -89.9424 12 -90.4809 13 -90.2272 14 -90.3578 15 -90.4753
16 -90.3040 17 -91.2090 18 -89.9823 19 -90.4192 20 -90.2109
21 -90.4990 22 -90.2631 23 -90.1946 24 -90.7260 25 -89.9628
26 -90.5916 27 -90.2053 28 -91.2397 29 -90.8167 30 -90.5914
31 -90.6565 32 -75.4557 33 -76.3638 34 -76.1721 35 -76.0390
36 -76.4675 37 -76.1564 38 -76.1639 39 -75.9084 40 -76.0773
41 -76.2841 42 -76.0866 43 -75.7729 44 -76.2216 45 -76.3406
46 -76.2249 47 -76.7890 48 -75.4830 49 -76.0206 50 -76.1235
51 -76.1531 52 -76.4382 53 -76.2297 54 -76.1797 55 -76.2029
56 -76.0660 57 -76.3395 58 -76.0672 59 -76.3696 60 -76.1467
61 -76.0977 62 -76.5869 63 -75.4852 64 -76.5246 65 -76.1539
66 -76.9562 67 -76.5193 68 -76.4506 69 -76.1380 70 -76.6476
71 -76.0884 72 -76.4050 73 -76.0727 74 -76.5783 75 -76.2950
76 -76.7644 77 -76.3108 78 -76.3383 79 -75.5086 80 -76.1331
81 -76.1090 82 -76.5628 83 -76.5045 84 -76.2604 85 -76.1814
86 -76.9824 87 -76.0651 88 -76.5826 89 -76.0557 90 -76.5267
91 -76.2018 92 -76.2698 93 -76.2103 94 -76.2073 95 -76.4937
96 -76.5107 97 -76.4039 98 -76.3553 99 -75.9988 100 -76.3429
101 -74.5445 102 -38.9428 103 -40.6754 104 -38.9789 105 -40.6337
106 -38.9562 107 -40.7219 108 -38.9839 109 -40.7056 110 -40.4669
111 -40.3692 112 -40.6418 113 -40.2275 114 -40.0907 115 -40.5559
116 -38.5688 117 -38.9923
E-fermi : -1.1870 XC(G=0): -6.1370 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4620 2.00000
2 -21.8925 2.00000
3 -21.8641 2.00000
4 -21.7516 2.00000
5 -21.6547 2.00000
6 -21.6364 2.00000
7 -21.5876 2.00000
8 -21.5040 2.00000
9 -21.4690 2.00000
10 -21.4326 2.00000
11 -21.4060 2.00000
12 -21.3788 2.00000
13 -21.3214 2.00000
14 -21.2262 2.00000
15 -21.1434 2.00000
16 -21.1211 2.00000
17 -21.1059 2.00000
18 -21.0974 2.00000
19 -21.0453 2.00000
20 -21.0398 2.00000
21 -20.9806 2.00000
22 -20.9086 2.00000
23 -20.8977 2.00000
24 -20.7993 2.00000
25 -20.7812 2.00000
26 -20.7231 2.00000
27 -20.6553 2.00000
28 -20.5983 2.00000
29 -20.5588 2.00000
30 -20.5311 2.00000
31 -20.4407 2.00000
32 -20.4355 2.00000
33 -20.4016 2.00000
34 -20.3852 2.00000
35 -20.3502 2.00000
36 -20.3486 2.00000
37 -20.3174 2.00000
38 -20.2758 2.00000
39 -20.1871 2.00000
40 -20.1764 2.00000
41 -20.1684 2.00000
42 -20.1543 2.00000
43 -20.1285 2.00000
44 -20.0950 2.00000
45 -20.0616 2.00000
46 -20.0281 2.00000
47 -20.0059 2.00000
48 -19.9988 2.00000
49 -19.9786 2.00000
50 -19.9553 2.00000
51 -19.9228 2.00000
52 -19.9125 2.00000
53 -19.9071 2.00000
54 -19.8816 2.00000
55 -19.8747 2.00000
56 -19.8352 2.00000
57 -19.8277 2.00000
58 -19.8017 2.00000
59 -19.7891 2.00000
60 -19.7706 2.00000
61 -19.7569 2.00000
62 -19.7122 2.00000
63 -19.6989 2.00000
64 -19.6966 2.00000
65 -19.6780 2.00000
66 -19.6699 2.00000
67 -19.5923 2.00000
68 -19.5630 2.00000
69 -19.5612 2.00000
70 -19.2199 2.00000
71 -11.7451 2.00000
72 -11.3191 2.00000
73 -11.1990 2.00000
74 -11.0021 2.00000
75 -10.9639 2.00000
76 -10.9373 2.00000
77 -10.8951 2.00000
78 -10.8029 2.00000
79 -10.7904 2.00000
80 -10.7621 2.00000
81 -10.5234 2.00000
82 -10.1319 2.00000
83 -10.0245 2.00000
84 -9.9944 2.00000
85 -9.9896 2.00000
86 -9.9689 2.00000
87 -9.9601 2.00000
88 -9.8932 2.00000
89 -9.8859 2.00000
90 -9.7318 2.00000
91 -9.6748 2.00000
92 -9.5028 2.00000
93 -9.1904 2.00000
94 -9.0982 2.00000
95 -8.9743 2.00000
96 -8.9462 2.00000
97 -8.8852 2.00000
98 -8.8493 2.00000
99 -8.7865 2.00000
100 -8.7555 2.00000
101 -8.7267 2.00000
102 -8.6421 2.00000
103 -8.6128 2.00000
104 -8.5464 2.00000
105 -8.4841 2.00000
106 -8.3902 2.00000
107 -8.3841 2.00000
108 -8.3085 2.00000
109 -8.1891 2.00000
110 -8.1419 2.00000
111 -8.1351 2.00000
112 -8.0728 2.00000
113 -8.0469 2.00000
114 -8.0209 2.00000
115 -8.0118 2.00000
116 -7.9743 2.00000
117 -7.9711 2.00000
118 -7.9394 2.00000
119 -7.9232 2.00000
120 -7.9071 2.00000
121 -7.8956 2.00000
122 -7.8671 2.00000
123 -7.8445 2.00000
124 -7.8015 2.00000
125 -7.7767 2.00000
126 -7.7504 2.00000
127 -7.7184 2.00000
128 -7.6994 2.00000
129 -7.6532 2.00000
130 -7.6251 2.00000
131 -7.5700 2.00000
132 -7.5385 2.00000
133 -7.5005 2.00000
134 -7.4962 2.00000
135 -7.4425 2.00000
136 -7.3986 2.00000
137 -7.3609 2.00000
138 -7.2973 2.00000
139 -7.2054 2.00000
140 -7.0979 2.00000
141 -6.9631 2.00000
142 -6.6458 2.00000
143 -6.2922 2.00000
144 -6.0112 2.00000
145 -5.9384 2.00000
146 -5.8341 2.00000
147 -5.7686 2.00000
148 -5.7454 2.00000
149 -5.7124 2.00000
150 -5.6858 2.00000
151 -5.6460 2.00000
152 -5.6313 2.00000
153 -5.5815 2.00000
154 -5.5340 2.00000
155 -5.5189 2.00000
156 -5.4844 2.00000
157 -5.4714 2.00000
158 -5.4659 2.00000
159 -5.4131 2.00000
160 -5.4090 2.00000
161 -5.3901 2.00000
162 -5.3723 2.00000
163 -5.3614 2.00000
164 -5.3219 2.00000
165 -5.2638 2.00000
166 -5.2454 2.00000
167 -5.2272 2.00000
168 -5.1657 2.00000
169 -5.1148 2.00000
170 -5.0860 2.00000
171 -5.0684 2.00000
172 -5.0548 2.00000
173 -5.0351 2.00000
174 -5.0199 2.00000
175 -4.9884 2.00000
176 -4.9507 2.00000
177 -4.9257 2.00000
178 -4.9093 2.00000
179 -4.8884 2.00000
180 -4.8735 2.00000
181 -4.8526 2.00000
182 -4.8284 2.00000
183 -4.8192 2.00000
184 -4.7834 2.00000
185 -4.7599 2.00000
186 -4.7295 2.00000
187 -4.7250 2.00000
188 -4.7211 2.00000
189 -4.6987 2.00000
190 -4.6741 2.00000
191 -4.6390 2.00000
192 -4.6260 2.00000
193 -4.6055 2.00000
194 -4.5940 2.00000
195 -4.5516 2.00000
196 -4.5309 2.00000
197 -4.5175 2.00000
198 -4.4772 2.00000
199 -4.4559 2.00000
200 -4.4336 2.00000
201 -4.4159 2.00000
202 -4.3854 2.00000
203 -4.3722 2.00000
204 -4.3416 2.00000
205 -4.3386 2.00000
206 -4.3090 2.00000
207 -4.3000 2.00000
208 -4.2606 2.00000
209 -4.2545 2.00000
210 -4.2301 2.00000
211 -4.1827 2.00000
212 -4.1603 2.00000
213 -4.1321 2.00000
214 -4.1000 2.00000
215 -4.0845 2.00000
216 -4.0446 2.00000
217 -4.0298 2.00000
218 -3.9968 2.00000
219 -3.9684 2.00000
220 -3.9459 2.00000
221 -3.9271 2.00000
222 -3.9176 2.00000
223 -3.8809 2.00000
224 -3.8528 2.00000
225 -3.8395 2.00000
226 -3.8358 2.00000
227 -3.8034 2.00000
228 -3.7978 2.00000
229 -3.7590 2.00000
230 -3.7538 2.00000
231 -3.7267 2.00000
232 -3.7174 2.00000
233 -3.6793 2.00000
234 -3.6506 2.00000
235 -3.6305 2.00000
236 -3.6131 2.00000
237 -3.5893 2.00000
238 -3.5695 2.00000
239 -3.5292 2.00000
240 -3.5171 2.00000
241 -3.4918 2.00000
242 -3.4682 2.00000
243 -3.4326 2.00000
244 -3.4154 2.00000
245 -3.4039 2.00000
246 -3.3812 2.00000
247 -3.3598 2.00000
248 -3.3309 2.00000
249 -3.3217 2.00000
250 -3.2903 2.00000
251 -3.2638 2.00000
252 -3.2466 2.00000
253 -3.2225 2.00000
254 -3.2164 2.00000
255 -3.1781 2.00000
256 -3.1672 2.00000
257 -3.1525 2.00000
258 -3.1241 2.00000
259 -3.1007 2.00000
260 -3.0864 2.00000
261 -3.0720 2.00000
262 -3.0492 2.00000
263 -3.0261 2.00000
264 -2.9962 2.00000
265 -2.9929 2.00000
266 -2.9668 2.00000
267 -2.9332 2.00000
268 -2.8888 2.00000
269 -2.8606 2.00000
270 -2.8230 2.00000
271 -2.7547 2.00000
272 -2.7410 2.00000
273 -2.7146 2.00000
274 -2.6799 2.00000
275 -2.5766 2.00000
276 -2.5197 2.00000
277 -2.5187 2.00000
278 -2.4930 2.00000
279 -2.4416 2.00000
280 -1.3554 2.00008
281 2.5159 -0.00000
282 3.1172 -0.00000
283 3.6138 -0.00000
284 4.0158 -0.00000
285 4.3419 0.00000
286 4.4509 0.00000
287 4.4849 0.00000
288 4.5423 0.00000
289 4.6001 0.00000
290 4.8310 0.00000
291 4.8621 0.00000
292 5.0132 0.00000
293 5.1473 0.00000
294 5.1741 0.00000
295 5.2187 0.00000
296 5.2786 0.00000
297 5.3488 0.00000
298 5.3833 0.00000
299 5.4609 0.00000
300 5.5117 0.00000
301 5.6083 0.00000
302 5.6568 0.00000
303 5.7221 0.00000
304 5.7526 0.00000
305 5.8274 0.00000
306 5.8696 0.00000
307 5.9557 0.00000
308 6.0192 0.00000
309 6.0638 0.00000
310 6.0981 0.00000
311 6.1953 0.00000
312 6.2079 0.00000
313 6.2234 0.00000
314 6.2401 0.00000
315 6.3121 0.00000
316 6.3313 0.00000
317 6.3617 0.00000
318 6.4163 0.00000
319 6.4219 0.00000
320 6.4555 0.00000
321 6.5219 0.00000
322 6.5671 0.00000
323 6.5991 0.00000
324 6.6094 0.00000
325 6.6188 0.00000
326 6.6413 0.00000
327 6.6587 0.00000
328 6.7482 0.00000
329 6.7535 0.00000
330 6.7856 0.00000
331 6.8018 0.00000
332 6.8173 0.00000
333 6.8683 0.00000
334 6.8813 0.00000
335 6.9050 0.00000
336 6.9227 0.00000
337 6.9799 0.00000
338 7.0081 0.00000
339 7.0563 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4455 2.00000
2 -21.9447 2.00000
3 -21.8201 2.00000
4 -21.7217 2.00000
5 -21.7110 2.00000
6 -21.6192 2.00000
7 -21.5684 2.00000
8 -21.5230 2.00000
9 -21.4499 2.00000
10 -21.3983 2.00000
11 -21.3484 2.00000
12 -21.3356 2.00000
13 -21.3136 2.00000
14 -21.3074 2.00000
15 -21.2798 2.00000
16 -21.2532 2.00000
17 -21.2144 2.00000
18 -21.1754 2.00000
19 -20.9927 2.00000
20 -20.9699 2.00000
21 -20.8713 2.00000
22 -20.8449 2.00000
23 -20.8057 2.00000
24 -20.7991 2.00000
25 -20.7107 2.00000
26 -20.6980 2.00000
27 -20.6601 2.00000
28 -20.6310 2.00000
29 -20.6064 2.00000
30 -20.5341 2.00000
31 -20.4787 2.00000
32 -20.4437 2.00000
33 -20.3937 2.00000
34 -20.3622 2.00000
35 -20.3367 2.00000
36 -20.3067 2.00000
37 -20.2586 2.00000
38 -20.2511 2.00000
39 -20.2218 2.00000
40 -20.2130 2.00000
41 -20.1702 2.00000
42 -20.1372 2.00000
43 -20.0854 2.00000
44 -20.0595 2.00000
45 -20.0486 2.00000
46 -20.0346 2.00000
47 -20.0205 2.00000
48 -20.0084 2.00000
49 -19.9929 2.00000
50 -19.9787 2.00000
51 -19.9382 2.00000
52 -19.9197 2.00000
53 -19.9035 2.00000
54 -19.8912 2.00000
55 -19.8752 2.00000
56 -19.8444 2.00000
57 -19.8374 2.00000
58 -19.7934 2.00000
59 -19.7806 2.00000
60 -19.7707 2.00000
61 -19.7672 2.00000
62 -19.7542 2.00000
63 -19.7453 2.00000
64 -19.6981 2.00000
65 -19.6849 2.00000
66 -19.6657 2.00000
67 -19.5827 2.00000
68 -19.5625 2.00000
69 -19.5598 2.00000
70 -19.2207 2.00000
71 -11.5314 2.00000
72 -11.4095 2.00000
73 -11.2425 2.00000
74 -11.1015 2.00000
75 -11.0033 2.00000
76 -10.9359 2.00000
77 -10.7227 2.00000
78 -10.6744 2.00000
79 -10.6241 2.00000
80 -10.6037 2.00000
81 -10.5830 2.00000
82 -10.5380 2.00000
83 -10.4484 2.00000
84 -10.3795 2.00000
85 -10.0556 2.00000
86 -9.9631 2.00000
87 -9.8977 2.00000
88 -9.7817 2.00000
89 -9.6046 2.00000
90 -9.3441 2.00000
91 -9.2904 2.00000
92 -9.2433 2.00000
93 -9.2078 2.00000
94 -9.1918 2.00000
95 -9.1857 2.00000
96 -9.1309 2.00000
97 -9.0944 2.00000
98 -8.9736 2.00000
99 -8.7976 2.00000
100 -8.7579 2.00000
101 -8.6913 2.00000
102 -8.6891 2.00000
103 -8.6275 2.00000
104 -8.5664 2.00000
105 -8.5059 2.00000
106 -8.3883 2.00000
107 -8.3226 2.00000
108 -8.2750 2.00000
109 -8.2033 2.00000
110 -8.1391 2.00000
111 -8.0884 2.00000
112 -8.0545 2.00000
113 -8.0472 2.00000
114 -8.0305 2.00000
115 -7.9930 2.00000
116 -7.9818 2.00000
117 -7.9401 2.00000
118 -7.9305 2.00000
119 -7.8950 2.00000
120 -7.8822 2.00000
121 -7.8553 2.00000
122 -7.8399 2.00000
123 -7.8135 2.00000
124 -7.8020 2.00000
125 -7.7655 2.00000
126 -7.7560 2.00000
127 -7.7410 2.00000
128 -7.7125 2.00000
129 -7.6868 2.00000
130 -7.6554 2.00000
131 -7.5883 2.00000
132 -7.5577 2.00000
133 -7.5284 2.00000
134 -7.4805 2.00000
135 -7.4517 2.00000
136 -7.4365 2.00000
137 -7.3736 2.00000
138 -7.3527 2.00000
139 -7.1892 2.00000
140 -7.0620 2.00000
141 -6.9408 2.00000
142 -6.6889 2.00000
143 -6.2135 2.00000
144 -6.0449 2.00000
145 -5.9427 2.00000
146 -5.8395 2.00000
147 -5.7860 2.00000
148 -5.7422 2.00000
149 -5.7201 2.00000
150 -5.6859 2.00000
151 -5.6700 2.00000
152 -5.6271 2.00000
153 -5.5885 2.00000
154 -5.5489 2.00000
155 -5.5344 2.00000
156 -5.4654 2.00000
157 -5.4184 2.00000
158 -5.4018 2.00000
159 -5.3759 2.00000
160 -5.3685 2.00000
161 -5.3533 2.00000
162 -5.3215 2.00000
163 -5.2989 2.00000
164 -5.2674 2.00000
165 -5.2619 2.00000
166 -5.2313 2.00000
167 -5.2070 2.00000
168 -5.1821 2.00000
169 -5.1603 2.00000
170 -5.1423 2.00000
171 -5.1055 2.00000
172 -5.0911 2.00000
173 -5.0637 2.00000
174 -5.0484 2.00000
175 -5.0266 2.00000
176 -5.0036 2.00000
177 -4.9949 2.00000
178 -4.9636 2.00000
179 -4.9381 2.00000
180 -4.8887 2.00000
181 -4.8602 2.00000
182 -4.8412 2.00000
183 -4.7973 2.00000
184 -4.7823 2.00000
185 -4.7590 2.00000
186 -4.7216 2.00000
187 -4.7095 2.00000
188 -4.6982 2.00000
189 -4.6729 2.00000
190 -4.6441 2.00000
191 -4.6328 2.00000
192 -4.6017 2.00000
193 -4.5468 2.00000
194 -4.5420 2.00000
195 -4.5274 2.00000
196 -4.5148 2.00000
197 -4.4861 2.00000
198 -4.4743 2.00000
199 -4.4491 2.00000
200 -4.4323 2.00000
201 -4.4003 2.00000
202 -4.3801 2.00000
203 -4.3629 2.00000
204 -4.3377 2.00000
205 -4.3076 2.00000
206 -4.2959 2.00000
207 -4.2719 2.00000
208 -4.2518 2.00000
209 -4.2431 2.00000
210 -4.2183 2.00000
211 -4.1770 2.00000
212 -4.1524 2.00000
213 -4.1368 2.00000
214 -4.1149 2.00000
215 -4.0921 2.00000
216 -4.0821 2.00000
217 -4.0756 2.00000
218 -4.0572 2.00000
219 -3.9794 2.00000
220 -3.9534 2.00000
221 -3.9322 2.00000
222 -3.8929 2.00000
223 -3.8879 2.00000
224 -3.8699 2.00000
225 -3.8491 2.00000
226 -3.8418 2.00000
227 -3.8241 2.00000
228 -3.8039 2.00000
229 -3.7909 2.00000
230 -3.7584 2.00000
231 -3.7359 2.00000
232 -3.7117 2.00000
233 -3.6954 2.00000
234 -3.6783 2.00000
235 -3.6591 2.00000
236 -3.6230 2.00000
237 -3.6179 2.00000
238 -3.5877 2.00000
239 -3.5610 2.00000
240 -3.5202 2.00000
241 -3.5089 2.00000
242 -3.4421 2.00000
243 -3.4298 2.00000
244 -3.3905 2.00000
245 -3.3733 2.00000
246 -3.3706 2.00000
247 -3.3450 2.00000
248 -3.3170 2.00000
249 -3.3144 2.00000
250 -3.2930 2.00000
251 -3.2646 2.00000
252 -3.2429 2.00000
253 -3.2191 2.00000
254 -3.1941 2.00000
255 -3.1751 2.00000
256 -3.1535 2.00000
257 -3.1300 2.00000
258 -3.0994 2.00000
259 -3.0970 2.00000
260 -3.0790 2.00000
261 -3.0691 2.00000
262 -3.0417 2.00000
263 -3.0190 2.00000
264 -3.0115 2.00000
265 -3.0012 2.00000
266 -2.9458 2.00000
267 -2.9249 2.00000
268 -2.9002 2.00000
269 -2.8880 2.00000
270 -2.8142 2.00000
271 -2.7956 2.00000
272 -2.7543 2.00000
273 -2.6809 2.00000
274 -2.6484 2.00000
275 -2.6008 2.00000
276 -2.5314 2.00000
277 -2.5277 2.00000
278 -2.4965 2.00000
279 -2.4825 2.00000
280 -1.3549 1.99907
281 2.7841 -0.00000
282 3.5615 -0.00000
283 3.6470 -0.00000
284 3.7252 -0.00000
285 3.9684 -0.00000
286 4.1824 0.00000
287 4.3389 0.00000
288 4.6974 0.00000
289 4.7397 0.00000
290 4.7563 0.00000
291 4.8069 0.00000
292 4.8194 0.00000
293 4.9091 0.00000
294 5.1132 0.00000
295 5.1930 0.00000
296 5.2908 0.00000
297 5.3703 0.00000
298 5.4856 0.00000
299 5.5353 0.00000
300 5.6127 0.00000
301 5.6588 0.00000
302 5.7353 0.00000
303 5.7555 0.00000
304 5.7921 0.00000
305 5.8404 0.00000
306 5.9123 0.00000
307 5.9674 0.00000
308 6.0016 0.00000
309 6.0650 0.00000
310 6.1131 0.00000
311 6.1317 0.00000
312 6.1710 0.00000
313 6.2341 0.00000
314 6.2951 0.00000
315 6.3519 0.00000
316 6.3749 0.00000
317 6.4018 0.00000
318 6.4342 0.00000
319 6.5146 0.00000
320 6.5372 0.00000
321 6.5491 0.00000
322 6.5690 0.00000
323 6.6023 0.00000
324 6.6198 0.00000
325 6.6354 0.00000
326 6.6758 0.00000
327 6.7223 0.00000
328 6.7540 0.00000
329 6.7645 0.00000
330 6.7835 0.00000
331 6.8173 0.00000
332 6.8361 0.00000
333 6.8618 0.00000
334 6.8848 0.00000
335 6.9012 0.00000
336 6.9382 0.00000
337 6.9430 0.00000
338 6.9771 0.00000
339 6.9846 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.4495 2.00000
2 -21.8977 2.00000
3 -21.8276 2.00000
4 -21.7676 2.00000
5 -21.7353 2.00000
6 -21.5893 2.00000
7 -21.5663 2.00000
8 -21.5044 2.00000
9 -21.4551 2.00000
10 -21.3905 2.00000
11 -21.3823 2.00000
12 -21.3461 2.00000
13 -21.3099 2.00000
14 -21.2974 2.00000
15 -21.2782 2.00000
16 -21.2449 2.00000
17 -21.2230 2.00000
18 -21.1035 2.00000
19 -21.0304 2.00000
20 -20.9838 2.00000
21 -20.8998 2.00000
22 -20.8691 2.00000
23 -20.8118 2.00000
24 -20.7726 2.00000
25 -20.7192 2.00000
26 -20.7117 2.00000
27 -20.6481 2.00000
28 -20.5943 2.00000
29 -20.5897 2.00000
30 -20.5596 2.00000
31 -20.5042 2.00000
32 -20.4284 2.00000
33 -20.4032 2.00000
34 -20.3884 2.00000
35 -20.3429 2.00000
36 -20.2745 2.00000
37 -20.2557 2.00000
38 -20.2508 2.00000
39 -20.2307 2.00000
40 -20.2125 2.00000
41 -20.1737 2.00000
42 -20.1349 2.00000
43 -20.0922 2.00000
44 -20.0637 2.00000
45 -20.0572 2.00000
46 -20.0267 2.00000
47 -20.0176 2.00000
48 -19.9779 2.00000
49 -19.9651 2.00000
50 -19.9255 2.00000
51 -19.9174 2.00000
52 -19.9095 2.00000
53 -19.9069 2.00000
54 -19.8884 2.00000
55 -19.8719 2.00000
56 -19.8608 2.00000
57 -19.8494 2.00000
58 -19.8128 2.00000
59 -19.8065 2.00000
60 -19.7936 2.00000
61 -19.7771 2.00000
62 -19.7635 2.00000
63 -19.7052 2.00000
64 -19.6832 2.00000
65 -19.6654 2.00000
66 -19.6448 2.00000
67 -19.6348 2.00000
68 -19.6076 2.00000
69 -19.5482 2.00000
70 -19.2199 2.00000
71 -11.5642 2.00000
72 -11.4654 2.00000
73 -11.2406 2.00000
74 -11.0777 2.00000
75 -10.9071 2.00000
76 -10.9000 2.00000
77 -10.7664 2.00000
78 -10.6889 2.00000
79 -10.6225 2.00000
80 -10.5496 2.00000
81 -10.5402 2.00000
82 -10.5139 2.00000
83 -10.4842 2.00000
84 -10.4754 2.00000
85 -9.9838 2.00000
86 -9.9627 2.00000
87 -9.9354 2.00000
88 -9.8696 2.00000
89 -9.4458 2.00000
90 -9.3587 2.00000
91 -9.3207 2.00000
92 -9.2904 2.00000
93 -9.2368 2.00000
94 -9.2147 2.00000
95 -9.1482 2.00000
96 -9.1275 2.00000
97 -9.1113 2.00000
98 -8.9000 2.00000
99 -8.8518 2.00000
100 -8.7060 2.00000
101 -8.6104 2.00000
102 -8.5781 2.00000
103 -8.5014 2.00000
104 -8.4551 2.00000
105 -8.4437 2.00000
106 -8.4127 2.00000
107 -8.3874 2.00000
108 -8.3728 2.00000
109 -8.3584 2.00000
110 -8.3102 2.00000
111 -8.1798 2.00000
112 -8.1679 2.00000
113 -8.0912 2.00000
114 -8.0544 2.00000
115 -8.0301 2.00000
116 -7.9807 2.00000
117 -7.9489 2.00000
118 -7.8924 2.00000
119 -7.8804 2.00000
120 -7.8658 2.00000
121 -7.8484 2.00000
122 -7.8182 2.00000
123 -7.7956 2.00000
124 -7.7899 2.00000
125 -7.7689 2.00000
126 -7.7449 2.00000
127 -7.7167 2.00000
128 -7.7006 2.00000
129 -7.6482 2.00000
130 -7.6270 2.00000
131 -7.6096 2.00000
132 -7.5902 2.00000
133 -7.5374 2.00000
134 -7.5175 2.00000
135 -7.4185 2.00000
136 -7.3994 2.00000
137 -7.3777 2.00000
138 -7.3546 2.00000
139 -7.1827 2.00000
140 -7.1253 2.00000
141 -6.9703 2.00000
142 -6.6391 2.00000
143 -6.2437 2.00000
144 -6.0316 2.00000
145 -5.9617 2.00000
146 -5.8654 2.00000
147 -5.7588 2.00000
148 -5.6775 2.00000
149 -5.6669 2.00000
150 -5.6230 2.00000
151 -5.6180 2.00000
152 -5.5878 2.00000
153 -5.5718 2.00000
154 -5.5543 2.00000
155 -5.5301 2.00000
156 -5.4933 2.00000
157 -5.4773 2.00000
158 -5.4269 2.00000
159 -5.4187 2.00000
160 -5.3976 2.00000
161 -5.3701 2.00000
162 -5.3411 2.00000
163 -5.3118 2.00000
164 -5.2544 2.00000
165 -5.2225 2.00000
166 -5.1964 2.00000
167 -5.1833 2.00000
168 -5.1694 2.00000
169 -5.1494 2.00000
170 -5.1183 2.00000
171 -5.0974 2.00000
172 -5.0820 2.00000
173 -5.0551 2.00000
174 -5.0267 2.00000
175 -5.0060 2.00000
176 -4.9764 2.00000
177 -4.9411 2.00000
178 -4.9287 2.00000
179 -4.9168 2.00000
180 -4.8611 2.00000
181 -4.8335 2.00000
182 -4.8256 2.00000
183 -4.8185 2.00000
184 -4.7943 2.00000
185 -4.7840 2.00000
186 -4.7571 2.00000
187 -4.7451 2.00000
188 -4.7167 2.00000
189 -4.6982 2.00000
190 -4.6663 2.00000
191 -4.6496 2.00000
192 -4.6145 2.00000
193 -4.6034 2.00000
194 -4.5887 2.00000
195 -4.5628 2.00000
196 -4.5361 2.00000
197 -4.5072 2.00000
198 -4.4860 2.00000
199 -4.4601 2.00000
200 -4.4295 2.00000
201 -4.4000 2.00000
202 -4.3617 2.00000
203 -4.3498 2.00000
204 -4.3231 2.00000
205 -4.3022 2.00000
206 -4.2839 2.00000
207 -4.2550 2.00000
208 -4.2296 2.00000
209 -4.2165 2.00000
210 -4.1652 2.00000
211 -4.1533 2.00000
212 -4.1489 2.00000
213 -4.1326 2.00000
214 -4.1140 2.00000
215 -4.0913 2.00000
216 -4.0689 2.00000
217 -4.0447 2.00000
218 -4.0155 2.00000
219 -4.0118 2.00000
220 -3.9953 2.00000
221 -3.9862 2.00000
222 -3.9541 2.00000
223 -3.9320 2.00000
224 -3.9101 2.00000
225 -3.9033 2.00000
226 -3.8465 2.00000
227 -3.8152 2.00000
228 -3.8062 2.00000
229 -3.7429 2.00000
230 -3.7324 2.00000
231 -3.7078 2.00000
232 -3.7059 2.00000
233 -3.6966 2.00000
234 -3.6607 2.00000
235 -3.6185 2.00000
236 -3.6128 2.00000
237 -3.6070 2.00000
238 -3.5705 2.00000
239 -3.5173 2.00000
240 -3.4821 2.00000
241 -3.4650 2.00000
242 -3.4474 2.00000
243 -3.4450 2.00000
244 -3.4311 2.00000
245 -3.4152 2.00000
246 -3.3456 2.00000
247 -3.3395 2.00000
248 -3.3063 2.00000
249 -3.2933 2.00000
250 -3.2872 2.00000
251 -3.2600 2.00000
252 -3.2506 2.00000
253 -3.2334 2.00000
254 -3.2267 2.00000
255 -3.1826 2.00000
256 -3.1623 2.00000
257 -3.1546 2.00000
258 -3.1431 2.00000
259 -3.1205 2.00000
260 -3.1167 2.00000
261 -3.0885 2.00000
262 -3.0543 2.00000
263 -3.0107 2.00000
264 -2.9887 2.00000
265 -2.9718 2.00000
266 -2.9427 2.00000
267 -2.9191 2.00000
268 -2.9096 2.00000
269 -2.8985 2.00000
270 -2.8642 2.00000
271 -2.7755 2.00000
272 -2.7349 2.00000
273 -2.6963 2.00000
274 -2.6385 2.00000
275 -2.6294 2.00000
276 -2.5366 2.00000
277 -2.5101 2.00000
278 -2.4959 2.00000
279 -2.4640 2.00000
280 -1.3558 2.00095
281 3.0007 -0.00000
282 3.2445 -0.00000
283 3.6111 -0.00000
284 3.6508 -0.00000
285 4.0678 -0.00000
286 4.0897 -0.00000
287 4.3791 0.00000
288 4.6231 0.00000
289 4.7412 0.00000
290 4.7635 0.00000
291 4.8070 0.00000
292 4.8732 0.00000
293 5.0777 0.00000
294 5.1834 0.00000
295 5.2828 0.00000
296 5.3366 0.00000
297 5.4336 0.00000
298 5.4910 0.00000
299 5.5348 0.00000
300 5.5792 0.00000
301 5.6230 0.00000
302 5.6489 0.00000
303 5.6800 0.00000
304 5.7579 0.00000
305 5.8826 0.00000
306 5.8977 0.00000
307 5.9108 0.00000
308 5.9435 0.00000
309 6.0204 0.00000
310 6.0331 0.00000
311 6.1793 0.00000
312 6.2265 0.00000
313 6.2551 0.00000
314 6.3066 0.00000
315 6.3695 0.00000
316 6.4087 0.00000
317 6.4328 0.00000
318 6.4492 0.00000
319 6.4552 0.00000
320 6.4880 0.00000
321 6.5143 0.00000
322 6.5330 0.00000
323 6.5985 0.00000
324 6.6251 0.00000
325 6.6575 0.00000
326 6.6770 0.00000
327 6.7026 0.00000
328 6.7311 0.00000
329 6.7562 0.00000
330 6.7857 0.00000
331 6.8086 0.00000
332 6.8319 0.00000
333 6.8447 0.00000
334 6.9047 0.00000
335 6.9223 0.00000
336 6.9565 0.00000
337 6.9793 0.00000
338 7.0442 0.00000
339 7.0623 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.4339 2.00000
2 -21.9170 2.00000
3 -21.8179 2.00000
4 -21.7413 2.00000
5 -21.6820 2.00000
6 -21.6491 2.00000
7 -21.5842 2.00000
8 -21.5128 2.00000
9 -21.4943 2.00000
10 -21.4558 2.00000
11 -21.4082 2.00000
12 -21.3744 2.00000
13 -21.3169 2.00000
14 -21.2879 2.00000
15 -21.2333 2.00000
16 -21.1966 2.00000
17 -21.1311 2.00000
18 -21.1068 2.00000
19 -21.0851 2.00000
20 -20.9815 2.00000
21 -20.9490 2.00000
22 -20.9194 2.00000
23 -20.8235 2.00000
24 -20.7680 2.00000
25 -20.7326 2.00000
26 -20.6770 2.00000
27 -20.6430 2.00000
28 -20.5674 2.00000
29 -20.5256 2.00000
30 -20.4916 2.00000
31 -20.4747 2.00000
32 -20.4200 2.00000
33 -20.4120 2.00000
34 -20.3938 2.00000
35 -20.3461 2.00000
36 -20.3159 2.00000
37 -20.2595 2.00000
38 -20.2155 2.00000
39 -20.1792 2.00000
40 -20.1305 2.00000
41 -20.1292 2.00000
42 -20.1137 2.00000
43 -20.0971 2.00000
44 -20.0810 2.00000
45 -20.0690 2.00000
46 -20.0561 2.00000
47 -20.0362 2.00000
48 -20.0173 2.00000
49 -19.9960 2.00000
50 -19.9575 2.00000
51 -19.9451 2.00000
52 -19.9113 2.00000
53 -19.8996 2.00000
54 -19.8958 2.00000
55 -19.8730 2.00000
56 -19.8597 2.00000
57 -19.8484 2.00000
58 -19.8200 2.00000
59 -19.8053 2.00000
60 -19.7785 2.00000
61 -19.7678 2.00000
62 -19.7619 2.00000
63 -19.7583 2.00000
64 -19.7429 2.00000
65 -19.6515 2.00000
66 -19.6355 2.00000
67 -19.6290 2.00000
68 -19.6058 2.00000
69 -19.5462 2.00000
70 -19.2206 2.00000
71 -11.4179 2.00000
72 -11.2422 2.00000
73 -11.1759 2.00000
74 -11.1246 2.00000
75 -11.0922 2.00000
76 -10.9184 2.00000
77 -10.8685 2.00000
78 -10.8448 2.00000
79 -10.7814 2.00000
80 -10.7150 2.00000
81 -10.5255 2.00000
82 -10.4354 2.00000
83 -10.3514 2.00000
84 -10.3040 2.00000
85 -10.0228 2.00000
86 -10.0017 2.00000
87 -9.8630 2.00000
88 -9.7480 2.00000
89 -9.5388 2.00000
90 -9.4850 2.00000
91 -9.4301 2.00000
92 -9.2876 2.00000
93 -9.2611 2.00000
94 -9.1441 2.00000
95 -9.1074 2.00000
96 -9.0011 2.00000
97 -8.9221 2.00000
98 -8.8166 2.00000
99 -8.8135 2.00000
100 -8.7840 2.00000
101 -8.7336 2.00000
102 -8.6621 2.00000
103 -8.6405 2.00000
104 -8.5065 2.00000
105 -8.4641 2.00000
106 -8.4424 2.00000
107 -8.3822 2.00000
108 -8.3689 2.00000
109 -8.3386 2.00000
110 -8.2527 2.00000
111 -8.1829 2.00000
112 -8.1087 2.00000
113 -8.0078 2.00000
114 -8.0040 2.00000
115 -7.9806 2.00000
116 -7.9722 2.00000
117 -7.9425 2.00000
118 -7.9065 2.00000
119 -7.9016 2.00000
120 -7.8707 2.00000
121 -7.8543 2.00000
122 -7.8414 2.00000
123 -7.8212 2.00000
124 -7.7988 2.00000
125 -7.7845 2.00000
126 -7.7407 2.00000
127 -7.7064 2.00000
128 -7.6733 2.00000
129 -7.6617 2.00000
130 -7.6580 2.00000
131 -7.6231 2.00000
132 -7.5924 2.00000
133 -7.5321 2.00000
134 -7.5251 2.00000
135 -7.4745 2.00000
136 -7.4134 2.00000
137 -7.4005 2.00000
138 -7.3537 2.00000
139 -7.1638 2.00000
140 -7.0913 2.00000
141 -6.9583 2.00000
142 -6.6874 2.00000
143 -6.1624 2.00000
144 -6.0393 2.00000
145 -5.9394 2.00000
146 -5.8549 2.00000
147 -5.7628 2.00000
148 -5.7392 2.00000
149 -5.6818 2.00000
150 -5.6389 2.00000
151 -5.6153 2.00000
152 -5.5835 2.00000
153 -5.5745 2.00000
154 -5.5247 2.00000
155 -5.5224 2.00000
156 -5.4873 2.00000
157 -5.4496 2.00000
158 -5.4181 2.00000
159 -5.3884 2.00000
160 -5.3535 2.00000
161 -5.3313 2.00000
162 -5.3247 2.00000
163 -5.2762 2.00000
164 -5.2669 2.00000
165 -5.2453 2.00000
166 -5.2335 2.00000
167 -5.2215 2.00000
168 -5.1927 2.00000
169 -5.1686 2.00000
170 -5.1533 2.00000
171 -5.1304 2.00000
172 -5.0907 2.00000
173 -5.0606 2.00000
174 -5.0334 2.00000
175 -4.9997 2.00000
176 -4.9522 2.00000
177 -4.9297 2.00000
178 -4.9258 2.00000
179 -4.8938 2.00000
180 -4.8702 2.00000
181 -4.8549 2.00000
182 -4.8242 2.00000
183 -4.8230 2.00000
184 -4.7941 2.00000
185 -4.7868 2.00000
186 -4.7752 2.00000
187 -4.7540 2.00000
188 -4.7364 2.00000
189 -4.6856 2.00000
190 -4.6734 2.00000
191 -4.6500 2.00000
192 -4.6228 2.00000
193 -4.5884 2.00000
194 -4.5702 2.00000
195 -4.5266 2.00000
196 -4.4880 2.00000
197 -4.4681 2.00000
198 -4.4418 2.00000
199 -4.4234 2.00000
200 -4.4139 2.00000
201 -4.3853 2.00000
202 -4.3527 2.00000
203 -4.3436 2.00000
204 -4.3150 2.00000
205 -4.2798 2.00000
206 -4.2770 2.00000
207 -4.2423 2.00000
208 -4.2287 2.00000
209 -4.2245 2.00000
210 -4.2003 2.00000
211 -4.1904 2.00000
212 -4.1692 2.00000
213 -4.1552 2.00000
214 -4.1339 2.00000
215 -4.1168 2.00000
216 -4.0805 2.00000
217 -4.0291 2.00000
218 -4.0138 2.00000
219 -3.9853 2.00000
220 -3.9749 2.00000
221 -3.9674 2.00000
222 -3.9358 2.00000
223 -3.9071 2.00000
224 -3.9021 2.00000
225 -3.8831 2.00000
226 -3.8785 2.00000
227 -3.8321 2.00000
228 -3.8155 2.00000
229 -3.7937 2.00000
230 -3.7879 2.00000
231 -3.7328 2.00000
232 -3.7143 2.00000
233 -3.6935 2.00000
234 -3.6849 2.00000
235 -3.6696 2.00000
236 -3.6331 2.00000
237 -3.6117 2.00000
238 -3.5764 2.00000
239 -3.5584 2.00000
240 -3.5329 2.00000
241 -3.5125 2.00000
242 -3.4812 2.00000
243 -3.4372 2.00000
244 -3.4048 2.00000
245 -3.3745 2.00000
246 -3.3544 2.00000
247 -3.3349 2.00000
248 -3.2743 2.00000
249 -3.2566 2.00000
250 -3.2507 2.00000
251 -3.2474 2.00000
252 -3.2278 2.00000
253 -3.2205 2.00000
254 -3.1876 2.00000
255 -3.1672 2.00000
256 -3.1596 2.00000
257 -3.1451 2.00000
258 -3.1310 2.00000
259 -3.1195 2.00000
260 -3.0914 2.00000
261 -3.0806 2.00000
262 -3.0554 2.00000
263 -3.0157 2.00000
264 -2.9799 2.00000
265 -2.9622 2.00000
266 -2.9504 2.00000
267 -2.9334 2.00000
268 -2.9045 2.00000
269 -2.8963 2.00000
270 -2.8750 2.00000
271 -2.8020 2.00000
272 -2.7525 2.00000
273 -2.7383 2.00000
274 -2.5885 2.00000
275 -2.5737 2.00000
276 -2.5524 2.00000
277 -2.5395 2.00000
278 -2.5192 2.00000
279 -2.5152 2.00000
280 -1.3553 1.99990
281 3.2023 -0.00000
282 3.4684 -0.00000
283 4.0052 -0.00000
284 4.0398 -0.00000
285 4.0772 -0.00000
286 4.1009 -0.00000
287 4.1138 -0.00000
288 4.1881 0.00000
289 4.4141 0.00000
290 4.4903 0.00000
291 4.6308 0.00000
292 4.7127 0.00000
293 4.8587 0.00000
294 4.9907 0.00000
295 5.1042 0.00000
296 5.2452 0.00000
297 5.3310 0.00000
298 5.3883 0.00000
299 5.5073 0.00000
300 5.6027 0.00000
301 5.6323 0.00000
302 5.6508 0.00000
303 5.7167 0.00000
304 5.8394 0.00000
305 5.9361 0.00000
306 5.9893 0.00000
307 6.0493 0.00000
308 6.0975 0.00000
309 6.1471 0.00000
310 6.2091 0.00000
311 6.2757 0.00000
312 6.2882 0.00000
313 6.3445 0.00000
314 6.3900 0.00000
315 6.4177 0.00000
316 6.4411 0.00000
317 6.4686 0.00000
318 6.5001 0.00000
319 6.5371 0.00000
320 6.5559 0.00000
321 6.5932 0.00000
322 6.6303 0.00000
323 6.6495 0.00000
324 6.6923 0.00000
325 6.7189 0.00000
326 6.7410 0.00000
327 6.7552 0.00000
328 6.7697 0.00000
329 6.8058 0.00000
330 6.8417 0.00000
331 6.8631 0.00000
332 6.8757 0.00000
333 6.8945 0.00000
334 6.9072 0.00000
335 6.9347 0.00000
336 6.9626 0.00000
337 6.9920 0.00000
338 7.0175 0.00000
339 7.0501 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
19.214 26.812 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.812 37.420 -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
-0.000 -0.001 -0.000 7.989 -0.000 -0.001 14.910 -0.001
-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.910
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.198 0.018 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
0.018 -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 57676.24790 57560.39693-69140.19872 -43.20980 397.52100 -160.25099
Hartree 67607.33033 67262.19956-56854.71541 10.26003 443.46243 -102.20653
E(xc) -2611.19749 -2609.91738 -2611.26122 0.70021 -0.15143 -0.47192
Local ************************118091.97924 48.75622 -862.43716 227.97118
n-local -800.96659 -794.63830 -782.29199 -10.28586 -5.15116 1.23656
augment 335.28331 332.25268 329.88427 0.21369 1.93403 1.97847
Kinetic 10530.11922 10481.84456 10443.75259 2.19569 29.50259 27.76702
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.1638797 -22.4453212 -39.2540282 8.6301847 4.6803084 -3.9762132
in kB -12.3621408 -16.1660549 -28.2723855 6.2158183 3.3709530 -2.8638343
external PRESSURE = -18.9335271 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
-----------------------------------------------------------------------------------------------
0.471E+01 0.111E+02 0.734E+02 -.422E+01 -.103E+02 -.733E+02 -.464E+00 -.752E+00 -.128E-01 -.572E-04 -.107E-03 -.204E-03
0.241E+01 0.782E+01 0.231E+03 -.256E+01 -.761E+01 -.231E+03 0.791E-01 -.260E+00 -.305E+00 0.844E-05 -.400E-04 0.203E-03
0.464E+02 0.573E+02 -.453E+03 -.460E+02 -.584E+02 0.453E+03 -.458E+00 0.113E+01 -.226E+00 0.483E-04 -.201E-03 0.415E-03
0.237E+01 -.912E+01 0.508E+03 -.270E+01 0.118E+02 -.509E+03 0.321E+00 -.271E+01 0.147E+01 -.159E-04 -.307E-04 0.183E-03
0.172E+02 -.114E+01 -.770E+02 -.144E+02 0.236E+01 0.776E+02 -.282E+01 -.712E+00 -.113E+01 -.940E-04 -.309E-04 -.332E-03
0.819E+01 0.276E+00 0.375E+03 -.801E+01 -.945E-01 -.376E+03 -.195E+00 -.162E+00 0.294E+00 -.319E-04 -.606E-04 0.466E-03
-.467E+01 0.374E+01 -.211E+03 -.162E+01 -.118E+01 0.213E+03 0.627E+01 -.260E+01 -.116E+01 -.992E-05 -.200E-04 -.860E-04
-.408E+00 -.237E-01 0.741E+02 0.296E+00 -.143E+00 -.739E+02 0.108E-01 -.305E-01 0.232E-01 -.240E-04 0.925E-04 -.156E-03
-.216E+00 0.559E+01 0.228E+03 0.983E-01 -.524E+01 -.227E+03 0.953E-01 -.352E+00 -.258E+00 0.168E-05 0.249E-04 0.236E-03
0.275E+02 -.684E+02 -.456E+03 -.296E+02 0.669E+02 0.455E+03 0.236E+01 0.146E+01 0.208E+01 -.251E-04 0.260E-03 0.657E-03
0.316E+01 -.145E+02 0.509E+03 -.339E+01 0.171E+02 -.511E+03 0.230E+00 -.262E+01 0.161E+01 -.410E-04 0.218E-03 0.588E-04
0.918E+01 0.187E+01 -.105E+03 -.868E+01 -.250E+01 0.104E+03 0.291E-02 0.364E+00 0.113E+01 -.112E-03 0.461E-04 -.280E-03
0.666E+01 -.217E+01 0.374E+03 -.660E+01 0.217E+01 -.374E+03 -.736E-01 -.223E-01 0.376E+00 -.484E-04 0.808E-04 0.449E-03
0.666E+01 0.246E+02 -.269E+03 -.581E+01 -.230E+02 0.271E+03 -.838E+00 -.170E+01 -.151E+01 0.442E-04 0.186E-04 -.191E-04
-.391E+01 -.159E+01 0.818E+02 0.396E+01 0.113E+01 -.822E+02 -.399E-01 0.419E+00 0.251E+00 0.638E-04 -.104E-03 -.198E-03
-.659E+01 0.636E+01 0.227E+03 0.658E+01 -.608E+01 -.227E+03 0.854E-01 -.311E+00 0.251E+00 0.385E-05 -.240E-04 0.225E-03
-.471E+02 0.874E+02 -.493E+03 0.441E+02 -.836E+02 0.490E+03 0.296E+01 -.380E+01 0.239E+01 -.676E-05 -.124E-03 0.235E-03
-.590E+01 -.432E+01 0.511E+03 0.551E+01 0.712E+01 -.513E+03 0.429E+00 -.282E+01 0.157E+01 -.534E-05 -.746E-04 0.268E-03
0.169E+01 -.167E+02 -.634E+02 -.231E+01 0.179E+02 0.630E+02 0.341E+00 -.375E+00 0.181E+00 0.986E-04 0.116E-07 -.386E-03
-.130E+01 0.711E+00 0.381E+03 0.133E+01 -.680E+00 -.381E+03 -.180E-01 0.291E-01 -.330E+00 0.459E-04 -.867E-04 0.459E-03
-.125E+02 -.231E+02 -.228E+03 0.151E+02 0.229E+02 0.226E+03 -.265E+01 0.256E+00 0.171E+01 0.505E-04 0.785E-06 -.105E-03
-.264E+01 -.856E+01 0.750E+02 0.246E+01 0.758E+01 -.747E+02 0.121E+00 0.908E+00 -.205E+00 0.350E-04 0.721E-04 -.133E-03
-.111E+00 0.448E+01 0.232E+03 0.478E+00 -.427E+01 -.233E+03 -.312E+00 -.195E+00 0.249E+00 0.248E-06 0.293E-04 0.246E-03
-.431E+02 -.766E+02 -.477E+03 0.385E+02 0.778E+02 0.480E+03 0.458E+01 -.135E+01 -.345E+01 -.472E-04 0.139E-03 0.578E-03
-.665E+01 -.679E+01 0.512E+03 0.612E+01 0.958E+01 -.514E+03 0.567E+00 -.279E+01 0.160E+01 -.124E-04 0.207E-03 0.176E-03
-.312E+01 0.400E+01 -.102E+03 0.207E+01 -.551E+01 0.101E+03 0.137E+01 0.861E+00 0.232E+01 0.830E-04 -.565E-05 -.292E-03
-.268E+01 -.643E+01 0.385E+03 0.247E+01 0.607E+01 -.385E+03 0.216E+00 0.366E+00 -.671E-01 0.465E-04 0.102E-03 0.445E-03
-.253E+02 0.130E+02 -.280E+03 0.228E+02 -.140E+02 0.279E+03 0.251E+01 0.986E+00 0.898E+00 -.205E-04 -.302E-05 -.624E-04
-.267E+02 0.213E+02 -.553E+03 0.304E+02 -.210E+02 0.550E+03 -.373E+01 -.200E+00 0.235E+01 0.410E-04 0.136E-03 0.653E-03
-.600E+01 0.740E+02 -.568E+03 0.353E+01 -.723E+02 0.565E+03 0.253E+01 -.174E+01 0.245E+01 -.485E-04 -.965E-04 0.692E-03
0.194E+02 -.233E+02 -.567E+03 -.153E+02 0.226E+02 0.564E+03 -.424E+01 0.752E+00 0.268E+01 -.346E-04 0.184E-03 0.963E-03
0.766E+02 -.483E+02 0.903E+03 -.964E+02 0.414E+02 -.928E+03 0.198E+02 0.690E+01 0.256E+02 0.150E-04 -.272E-03 -.238E-03
0.511E+02 -.243E+02 -.116E+03 -.615E+02 0.365E+02 0.129E+03 0.103E+02 -.122E+02 -.127E+02 -.276E-03 -.211E-03 -.356E-03
0.108E+03 0.538E+01 0.458E+03 -.132E+03 -.709E+01 -.457E+03 0.240E+02 0.172E+01 -.244E+00 -.119E-04 -.107E-03 0.553E-03
0.878E+02 0.992E+02 -.341E+03 -.962E+02 -.109E+03 0.322E+03 0.830E+01 0.997E+01 0.185E+02 -.118E-03 -.468E-03 0.226E-03
-.378E+02 0.794E+02 0.863E+03 0.313E+02 -.109E+03 -.849E+03 0.656E+01 0.291E+02 -.144E+02 0.622E-04 -.143E-03 -.415E-03
-.620E+02 -.289E+02 0.698E+02 0.804E+02 0.385E+02 -.788E+02 -.184E+02 -.976E+01 0.894E+01 -.204E-03 -.204E-03 -.471E-03
-.856E+02 0.648E+01 0.447E+03 0.107E+03 -.905E+01 -.447E+03 -.211E+02 0.250E+01 -.642E-01 0.105E-04 -.113E-03 0.605E-03
0.377E+02 -.270E+02 -.615E+03 -.305E+02 0.134E+02 0.631E+03 -.721E+01 0.136E+02 -.159E+02 -.210E-04 0.207E-03 0.614E-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 -.798E-04 -.405E-04 0.598E-03
0.645E+02 -.967E+01 -.899E+02 -.784E+02 0.679E+01 0.743E+02 0.134E+02 0.223E+01 0.168E+02 0.228E-03 -.523E-04 -.722E-03
0.167E+02 -.936E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.176E+01 -.212E+02 -.442E+01 -.899E-04 -.124E-03 0.537E-03
0.487E+02 -.905E+02 -.327E+03 -.539E+02 0.108E+03 0.343E+03 0.516E+01 -.173E+02 -.163E+02 -.266E-03 -.816E-04 -.402E-03
-.212E+02 0.978E+02 0.159E+03 0.280E+02 -.119E+03 -.150E+03 -.681E+01 0.217E+02 -.898E+01 -.341E-05 -.985E-04 -.908E-04
0.805E+02 0.889E+02 -.860E+03 -.835E+02 -.722E+02 0.890E+03 0.299E+01 -.167E+02 -.307E+02 0.118E-03 -.387E-03 0.615E-03
-.257E+02 -.453E+02 0.303E+03 0.322E+02 0.585E+02 -.314E+03 -.654E+01 -.131E+02 0.107E+02 -.680E-04 -.201E-03 0.132E-03
-.576E+02 0.110E+03 -.950E+03 0.609E+02 -.117E+03 0.973E+03 -.335E+01 0.708E+01 -.227E+02 0.105E-05 0.156E-03 0.682E-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 0.196E-03 -.336E-03 0.914E-04
0.720E+02 -.458E+02 -.699E+02 -.874E+02 0.550E+02 0.792E+02 0.151E+02 -.902E+01 -.973E+01 -.151E-03 0.200E-03 -.430E-03
0.103E+03 -.266E+00 0.455E+03 -.127E+03 -.120E+01 -.455E+03 0.241E+02 0.151E+01 -.436E+00 0.466E-05 0.130E-03 0.598E-03
-.658E+02 -.162E+02 -.445E+03 0.836E+02 0.506E+01 0.433E+03 -.177E+02 0.112E+02 0.111E+02 0.481E-04 0.510E-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 0.113E-03 0.347E-03 -.522E-03
-.517E+02 -.409E+02 0.582E+02 0.663E+02 0.514E+02 -.691E+02 -.146E+02 -.104E+02 0.109E+02 -.185E-03 0.219E-03 -.212E-03
-.891E+02 0.392E+01 0.447E+03 0.111E+03 -.564E+01 -.447E+03 -.219E+02 0.170E+01 -.191E+00 -.547E-06 0.525E-04 0.647E-03
-.640E+02 0.774E+02 -.699E+03 0.846E+02 -.854E+02 0.716E+03 -.205E+02 0.792E+01 -.171E+02 -.318E-04 -.843E-04 0.512E-03
0.997E+01 0.949E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.223E+01 0.232E+02 0.248E+01 -.861E-04 0.268E-03 0.561E-03
0.494E+02 0.305E+02 -.143E+03 -.614E+02 -.339E+02 0.126E+03 0.122E+02 0.333E+01 0.172E+02 0.141E-03 0.975E-04 -.327E-03
0.183E+02 -.985E+02 0.647E+03 -.200E+02 0.120E+03 -.643E+03 0.163E+01 -.211E+02 -.376E+01 -.146E-03 0.125E-03 0.458E-03
0.583E+02 0.167E+02 -.404E+03 -.698E+02 -.153E+02 0.420E+03 0.115E+02 -.144E+01 -.164E+02 -.176E-03 0.124E-03 -.219E-03
-.354E+02 0.764E+02 0.131E+03 0.448E+02 -.955E+02 -.117E+03 -.935E+01 0.191E+02 -.132E+02 0.237E-04 0.114E-03 -.108E-03
-.413E+02 -.395E+02 0.345E+03 0.522E+02 0.500E+02 -.361E+03 -.109E+02 -.104E+02 0.159E+02 -.232E-04 0.772E-04 0.263E-03
-.105E+03 -.626E+02 -.945E+03 0.115E+03 0.695E+02 0.970E+03 -.101E+02 -.673E+01 -.242E+02 0.774E-04 0.170E-03 0.135E-02
0.685E+02 -.480E+02 0.909E+03 -.899E+02 0.413E+02 -.934E+03 0.214E+02 0.664E+01 0.249E+02 0.359E-04 -.224E-03 -.111E-03
0.535E+02 -.171E+02 -.116E+03 -.666E+02 0.308E+02 0.131E+03 0.132E+02 -.138E+02 -.144E+02 0.292E-03 -.247E-03 -.494E-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 0.857E-04 -.104E-03 0.679E-03
-.217E+02 0.111E+03 -.348E+03 0.117E+02 -.126E+03 0.329E+03 0.101E+02 0.146E+02 0.189E+02 0.279E-03 -.344E-03 -.383E-04
-.578E+02 0.823E+02 0.856E+03 0.545E+02 -.111E+03 -.840E+03 0.331E+01 0.289E+02 -.166E+02 0.274E-03 -.182E-03 -.267E-03
-.786E+02 -.455E+02 0.118E+03 0.967E+02 0.569E+02 -.131E+03 -.180E+02 -.115E+02 0.136E+02 0.904E-04 -.171E-03 -.441E-03
-.328E+02 0.437E+02 0.345E+03 0.400E+02 -.561E+02 -.329E+03 -.714E+01 0.124E+02 -.156E+02 0.132E-04 -.130E-03 0.453E-03
-.799E+02 -.106E+03 -.494E+03 0.894E+02 0.130E+03 0.488E+03 -.949E+01 -.238E+02 0.593E+01 -.151E-03 -.802E-04 0.443E-03
0.385E-01 0.701E+02 0.696E+03 0.387E+00 -.869E+02 -.700E+03 -.377E+00 0.168E+02 0.367E+01 0.623E-04 -.134E-03 0.537E-03
0.599E+01 0.624E+02 -.127E+03 -.102E+02 -.785E+02 0.113E+03 0.534E+01 0.158E+02 0.123E+02 -.274E-03 -.228E-03 -.164E-03
0.543E+01 -.823E+02 0.643E+03 -.825E+01 0.102E+03 -.638E+03 0.278E+01 -.197E+02 -.488E+01 0.644E-04 -.183E-03 0.661E-03
-.102E+02 -.145E+03 -.316E+03 0.275E+01 0.166E+03 0.330E+03 0.742E+01 -.211E+02 -.138E+02 0.344E-03 0.269E-05 -.354E-03
-.314E+02 0.592E+02 0.147E+03 0.365E+02 -.743E+02 -.135E+03 -.525E+01 0.152E+02 -.118E+02 -.129E-04 -.648E-04 0.683E-04
0.112E+02 0.210E+03 -.909E+03 -.167E+02 -.233E+03 0.925E+03 0.543E+01 0.232E+02 -.163E+02 -.650E-04 -.377E-03 0.779E-03
-.144E+02 -.615E+02 0.291E+03 0.178E+02 0.778E+02 -.299E+03 -.333E+01 -.163E+02 0.905E+01 0.841E-04 -.146E-03 0.126E-03
0.750E+02 0.121E+03 -.100E+04 -.880E+02 -.124E+03 0.103E+04 0.130E+02 0.274E+01 -.305E+02 0.122E-03 -.459E-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 -.448E-04 -.370E-03 0.171E-03
0.468E+02 -.594E+02 -.110E+03 -.580E+02 0.716E+02 0.125E+03 0.109E+02 -.121E+02 -.154E+02 0.257E-03 0.234E-03 -.553E-03
0.622E+02 0.447E+02 0.564E+03 -.781E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.140E+02 0.695E-04 0.942E-04 0.747E-03
-.304E+02 0.453E+01 -.492E+03 0.330E+02 -.201E+02 0.481E+03 -.242E+01 0.156E+02 0.110E+02 -.925E-04 0.368E-03 0.513E-03
-.553E+02 0.821E+02 0.856E+03 0.510E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.165E+02 0.180E-03 0.363E-03 -.278E-03
-.601E+02 -.361E+02 0.814E+02 0.752E+02 0.482E+02 -.944E+02 -.151E+02 -.119E+02 0.130E+02 0.374E-04 0.174E-03 -.116E-03
-.509E+02 0.348E+02 0.359E+03 0.615E+02 -.466E+02 -.346E+03 -.106E+02 0.118E+02 -.133E+02 0.416E-04 0.119E-03 0.512E-03
-.107E+03 0.594E+02 -.651E+03 0.125E+03 -.676E+02 0.659E+03 -.180E+02 0.825E+01 -.809E+01 -.992E-04 -.226E-03 0.193E-03
0.454E+01 0.491E+02 0.702E+03 -.460E+01 -.641E+02 -.706E+03 0.119E+00 0.150E+02 0.389E+01 0.770E-04 0.322E-03 0.426E-03
0.421E+02 0.630E+02 -.179E+03 -.558E+02 -.775E+02 0.163E+03 0.129E+02 0.150E+02 0.172E+02 -.416E-04 0.252E-03 -.380E-03
0.111E+01 -.922E+02 0.655E+03 -.328E+01 0.113E+03 -.651E+03 0.212E+01 -.205E+02 -.389E+01 0.921E-04 0.152E-03 0.525E-03
0.248E+02 0.171E+02 -.389E+03 -.351E+02 -.109E+02 0.401E+03 0.104E+02 -.614E+01 -.124E+02 0.199E-03 0.450E-05 -.162E-03
-.363E+02 0.226E+02 0.128E+03 0.461E+02 -.301E+02 -.113E+03 -.976E+01 0.742E+01 -.144E+02 -.493E-04 0.124E-03 0.532E-04
0.324E+02 -.918E+02 -.621E+03 -.432E+02 0.910E+02 0.598E+03 0.112E+02 0.668E+00 0.232E+02 0.194E-03 0.520E-03 0.114E-02
-.229E+02 -.528E+02 0.302E+03 0.286E+02 0.659E+02 -.313E+03 -.563E+01 -.131E+02 0.114E+02 0.578E-04 0.119E-03 0.268E-03
0.933E+02 -.146E+03 -.839E+03 -.103E+03 0.158E+03 0.853E+03 0.944E+01 -.118E+02 -.138E+02 -.161E-03 0.574E-03 0.149E-02
0.128E+02 0.104E+03 -.955E+03 -.133E+02 -.110E+03 0.975E+03 0.756E+00 0.589E+01 -.203E+02 0.580E-05 -.585E-04 0.146E-02
0.213E+01 0.615E+01 -.484E+03 -.232E+02 0.177E+02 0.476E+03 0.210E+02 -.240E+02 0.765E+01 0.276E-03 -.317E-03 0.453E-03
-.808E+02 -.162E+03 -.948E+03 0.107E+03 0.155E+03 0.976E+03 -.263E+02 0.709E+01 -.281E+02 -.358E-03 -.240E-03 0.608E-03
-.916E+02 0.772E+01 -.924E+03 0.114E+03 0.234E+02 0.934E+03 -.221E+02 -.311E+02 -.105E+02 -.232E-03 0.123E-03 0.167E-02
0.959E+02 -.157E+03 -.728E+03 -.104E+03 0.184E+03 0.706E+03 0.831E+01 -.262E+02 0.223E+02 -.646E-04 0.352E-03 0.126E-02
-.608E+02 0.112E+02 -.929E+03 0.375E+02 -.175E+02 0.957E+03 0.230E+02 0.668E+01 -.290E+02 -.613E-04 0.136E-03 0.129E-02
0.142E+03 -.106E+03 -.774E+03 -.178E+03 0.112E+03 0.803E+03 0.350E+02 -.589E+01 -.260E+02 -.674E-03 0.224E-03 0.114E-02
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.533E+00 -.224E-04 -.837E-04 -.450E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.503E-05 -.254E-04 -.136E-03
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 -.158E-06 -.279E-04 -.154E-04
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.132E-04 0.642E-04 -.187E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.616E-07 -.552E-04 -.245E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.262E-04 -.438E-04 -.846E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.176E-04 -.189E-04 0.712E-05
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.252E-04 0.733E-04 -.129E-03
-.326E+02 0.403E+02 -.278E+02 0.382E+02 -.435E+02 0.234E+02 -.566E+01 0.315E+01 0.438E+01 0.301E-04 -.549E-04 0.232E-05
0.454E+02 0.553E+02 -.960E+02 -.513E+02 -.600E+02 0.927E+02 0.581E+01 0.471E+01 0.332E+01 -.213E-04 -.807E-04 0.435E-04
0.470E+02 -.761E+02 -.146E+03 -.519E+02 0.827E+02 0.145E+03 0.497E+01 -.662E+01 0.522E+00 -.848E-04 -.360E-04 0.114E-03
-.240E+02 0.750E+02 -.162E+03 0.264E+02 -.828E+02 0.163E+03 -.238E+01 0.778E+01 -.473E+00 0.169E-04 0.185E-04 0.253E-03
0.377E+02 -.117E+01 -.193E+03 -.425E+02 -.170E+01 0.199E+03 0.502E+01 0.280E+01 -.597E+01 0.653E-06 0.379E-04 0.274E-03
-.920E+02 -.114E+02 -.153E+03 0.100E+03 0.127E+02 0.153E+03 -.815E+01 -.121E+01 -.355E+00 -.307E-04 0.241E-04 0.159E-03
-.556E+02 0.601E+00 -.152E+03 0.623E+02 -.238E+01 0.155E+03 -.723E+01 0.199E+01 -.286E+01 -.140E-03 0.324E-04 0.118E-03
0.254E+02 -.383E+02 -.736E+02 -.259E+02 0.393E+02 0.638E+02 0.589E+00 -.825E+00 0.881E+01 -.867E-04 0.663E-04 0.299E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.464E+02 0.990E+02 0.444E-12 0.497E-13 -.909E-12 0.137E+03 0.465E+02 -.990E+02 -.394E-03 0.338E-03 0.264E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.022311 0.091614 0.049425
3.62532 1.19678 7.19420 -0.070643 -0.052013 -0.084012
2.93610 0.84907 14.25142 -0.033249 0.013781 0.051661
0.96230 3.86229 3.50492 -0.005641 -0.035244 -0.031896
0.89405 3.71081 10.83523 -0.062595 0.507403 -0.564674
3.40850 3.60253 5.35461 -0.014743 0.018831 -0.089942
3.35142 3.37525 12.56415 -0.009557 -0.041700 0.049759
1.23929 6.13935 8.94711 -0.101365 -0.197810 0.206425
3.68274 6.07182 7.18273 -0.023059 -0.000138 0.028534
3.26936 5.74143 14.49691 0.189849 0.051854 0.347024
1.08982 8.71998 3.43246 -0.000905 -0.010989 -0.048482
0.84398 8.52481 10.85858 0.499553 -0.268108 0.030581
3.48793 8.48349 5.35145 -0.013774 -0.032204 -0.095950
3.36834 8.15894 12.63901 0.017271 -0.026633 0.033558
6.07189 1.67656 9.05853 0.017319 -0.048505 -0.211365
8.45604 0.95268 7.21879 0.067356 -0.032409 -0.117529
7.92384 1.19930 14.45635 -0.088434 0.000762 0.003108
5.79779 3.58460 3.47826 0.036076 -0.019397 -0.024072
5.83046 4.12716 10.79817 -0.279213 0.853252 -0.247084
8.23616 3.37556 5.37470 0.017912 0.059509 -0.094879
8.15503 3.44621 12.55435 0.011741 -0.030081 0.044222
6.14379 6.60354 9.02142 -0.061615 -0.075753 0.107686
8.51838 5.88055 7.14556 0.054878 0.021297 0.017150
7.99705 6.40992 15.24305 -0.076551 -0.155127 -0.099494
5.86898 8.46188 3.45629 0.038056 -0.000900 -0.006681
5.73321 9.00119 10.85066 0.314479 -0.650734 0.528549
8.33456 8.27454 5.30321 0.004303 0.004213 -0.119629
8.18743 8.35577 12.75773 0.004534 -0.079509 0.044229
9.41009 3.77137 15.24339 0.016443 0.074873 0.064211
5.26120 2.09456 15.20172 0.052315 -0.019377 0.025929
5.60682 4.94805 16.33209 -0.217420 0.038429 -0.386757
0.68013 0.15666 2.41968 -0.009905 -0.017920 0.021658
0.77674 0.28839 10.27115 -0.101022 -0.027866 0.010950
2.92021 2.35439 6.28671 0.004719 0.004198 0.040503
2.94050 1.81847 12.93419 -0.073859 -0.054383 -0.109799
1.48725 2.62644 2.51923 0.005836 0.039922 0.013465
1.50449 2.70336 9.72062 -0.026904 -0.161237 -0.068100
4.05737 4.77897 6.27447 0.023598 -0.071447 -0.004760
3.49226 4.24371 13.94082 -0.063875 -0.053920 -0.111027
4.51547 3.01862 4.31122 0.028630 -0.022229 0.015105
4.35234 3.66185 11.25916 -0.454692 -0.648267 1.154442
2.15280 4.25210 4.55288 -0.036513 0.019787 0.023129
1.91874 3.96570 12.03322 -0.017333 0.000338 -0.037106
2.58763 0.69299 8.34567 0.016568 -0.004434 -0.007752
1.45842 0.70009 14.91905 -0.055056 -0.015875 -0.035402
0.11914 1.41836 7.87318 -0.027400 0.024144 -0.011535
8.72492 2.25878 15.43089 0.027989 0.023472 0.023301
0.47749 5.07869 2.56876 -0.005126 -0.016450 0.027069
0.67346 5.14452 10.10211 -0.269665 0.149473 -0.442890
2.98699 7.24018 6.28258 -0.014084 0.046488 -0.003943
3.75613 6.71297 13.26756 0.019400 0.032911 -0.124252
1.59822 7.43957 2.49717 0.003205 0.000943 0.022871
1.38621 7.59228 9.65365 -0.051696 0.124566 0.001996
4.09230 9.67716 6.28416 0.019770 -0.024090 0.027802
3.65610 9.20065 13.85205 -0.008555 -0.045568 -0.063213
4.62673 7.89546 4.34654 0.011176 0.003245 0.034480
4.26854 8.48829 11.32903 0.189967 -0.056227 -0.073722
2.25809 9.11915 4.50065 -0.015637 0.025715 0.035020
1.81716 8.38809 12.17007 -0.023662 -0.063280 -0.033051
2.68258 5.63446 8.39551 0.058931 0.019162 -0.062452
0.26254 6.26723 7.65904 -0.009714 0.059853 -0.073714
9.01116 5.24308 15.91992 -0.007978 0.100564 -0.025943
5.41966 9.63397 2.44706 0.011479 -0.016378 0.015046
5.59094 0.79048 10.34187 0.074263 -0.050092 0.241621
7.94797 1.90773 6.00750 -0.024991 0.021161 0.045461
7.64271 1.95942 13.02787 0.044842 0.050813 0.013579
6.32127 2.31611 2.53522 -0.017218 0.024076 0.011811
6.40232 3.17232 9.60885 0.078958 -0.056122 0.193117
8.54868 4.34355 6.64167 -0.012235 -0.087306 -0.029624
8.98057 4.18179 13.72467 0.037489 0.006433 -0.023035
9.48451 3.21744 4.35364 0.049079 -0.033904 0.005106
9.20524 3.18990 11.41077 1.123001 -0.326426 -1.763143
6.96219 3.95791 4.55639 -0.039113 0.012375 0.018786
6.86494 4.25010 12.04986 -0.000636 0.028969 -0.000493
7.37668 0.95853 8.42851 -0.087840 0.026207 0.084212
6.50429 0.98137 15.26247 -0.074780 -0.071530 -0.091391
4.93530 1.82047 7.91530 0.074526 0.016257 0.089440
3.81582 1.43053 15.51039 0.078429 0.055653 -0.100873
5.38295 4.77343 2.47535 -0.005304 -0.004090 -0.004045
5.71103 5.65066 10.26152 -0.200824 0.059241 -0.335712
8.03299 6.78748 5.88898 -0.031974 0.037993 0.006816
8.17988 7.01141 13.70752 0.131091 0.025297 0.081796
6.36138 7.17899 2.51733 0.011383 0.019601 0.015449
6.30128 8.10329 9.62575 -0.003484 0.119545 -0.053835
8.65088 9.21306 6.59520 0.011804 -0.021759 0.025424
8.62437 9.54168 13.91677 0.044304 0.033210 -0.019207
9.58184 8.14126 4.28272 0.058699 -0.027303 0.020511
9.10970 8.08260 11.38462 -0.684209 0.484010 1.641111
7.06457 8.87128 4.48811 -0.053218 0.040764 0.002834
6.73945 8.83732 12.16191 0.055612 0.010378 0.042748
7.54638 6.06967 8.42733 -0.023743 -0.008478 -0.000394
6.56509 5.63396 15.20429 0.341602 -0.112969 -0.229177
5.05150 6.64868 7.82851 0.008217 0.020867 -0.041918
4.18654 5.70957 15.88945 0.147006 -0.078181 0.046922
5.43010 3.33528 16.21195 0.276784 -0.101947 -0.127367
5.27418 2.61422 13.63236 -0.031944 -0.171907 0.035584
8.08715 7.59156 16.37622 -0.008376 -0.109694 -0.089584
1.18620 3.56331 15.76077 0.060938 -0.014816 -0.027586
1.77934 6.31155 14.81512 -0.012251 0.074389 0.015985
6.32248 5.06078 17.82720 -0.324069 0.340389 -0.246737
4.01457 6.25238 18.41640 -0.265986 0.084030 2.423458
0.98784 1.10046 2.51593 0.003457 -0.015328 -0.014631
1.92887 2.91052 1.70251 0.007540 -0.015657 -0.006984
0.91756 5.97300 2.56970 0.010233 0.009406 -0.012315
2.02938 7.68826 1.66312 0.000470 -0.016314 0.003459
5.75480 0.82636 2.53414 0.003864 -0.013704 -0.029184
6.69750 2.58163 1.68004 0.000431 -0.011662 0.000227
5.75744 5.69562 2.54052 0.013636 0.016442 -0.012213
6.75099 7.43171 1.66419 0.004768 -0.020212 0.003292
5.99609 2.20560 13.10502 0.005209 -0.023130 -0.071704
0.77907 0.13865 14.50033 -0.075797 -0.044208 -0.009124
7.49522 8.35720 16.28443 0.015346 0.000172 0.006286
1.45083 2.62139 15.80296 0.031823 -0.014685 0.007628
1.20725 5.96351 15.52080 0.190079 -0.073043 0.172271
7.28525 5.20724 17.83401 -0.035922 0.132430 -0.058987
4.91408 6.01133 18.73067 -0.449376 0.207778 -0.472411
4.00119 6.32785 17.46770 0.014186 0.232184 -0.971044
-----------------------------------------------------------------------------------
total drift: 0.029396 0.098599 0.052110
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4023368742 eV
energy without entropy= -846.4139327875 energy(sigma->0) = -846.40620218
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.508 2.133
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.150
6 0.619 0.975 0.509 2.103
7 0.606 0.930 0.476 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.965 0.492 2.077
11 0.627 0.983 0.505 2.115
12 0.619 0.978 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.622 0.981 0.512 2.114
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 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.032 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.941 0.464 2.024
25 0.629 0.982 0.500 2.112
26 0.616 0.967 0.503 2.085
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 0.497 2.107
31 0.619 0.949 0.473 2.040
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 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.240 2.972 0.010 4.222
46 1.230 3.004 0.005 4.240
47 1.237 2.962 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 4.228
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.239
56 1.235 2.991 0.006 4.231
57 1.233 2.999 0.005 4.237
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 2.946 0.006 4.193
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 2.990 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 4.261
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 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.245 2.970 0.008 4.223
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 4.206
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.959 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 2.987 0.006 4.234
93 1.231 3.007 0.005 4.242
94 1.234 2.971 0.005 4.211
95 1.234 3.000 0.005 4.239
96 1.246 2.982 0.010 4.238
97 1.244 2.953 0.011 4.207
98 1.246 2.959 0.011 4.215
99 1.240 2.969 0.010 4.219
100 1.242 2.955 0.010 4.207
101 1.244 2.964 0.015 4.223
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
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 0.156
115 0.151 0.006 0.000 0.157
116 0.151 0.006 0.000 0.157
117 0.161 0.007 0.000 0.168
--------------------------------------------------
tot 108.13 239.36 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): 1057.282
User time (sec): 870.288
System time (sec): 186.994
Elapsed time (sec): 1057.953
Maximum memory used (kb): 943764.
Average memory used (kb): N/A
Minor page faults: 299870
Major page faults: 0
Voluntary context switches: 23267