./iterations/neb0_image04_iter62_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 17:02:06
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 0.300 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 1.59 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.345 0.536- 43 1.64 39 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 0.335 0.590 0.619- 39 1.62 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 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.354 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 0.657 0.650- 92 1.63 97 1.64 82 1.65 62 1.68
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.857 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.966 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.540 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.66
31 0.573 0.509 0.696- 95 1.63 92 1.63 94 1.66 100 1.66
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 0.300 0.185 0.551- 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 0.357 0.436 0.595- 10 1.62 7 1.64
40 0.463 0.310 0.184- 6 1.63 18 1.63
41 0.447 0.376 0.481- 19 1.62 7 1.67
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.513- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.149 0.071 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.232 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 0.386 0.688 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 0.859 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 0.539 0.680- 29 1.66 24 1.68
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.202 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 0.923 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 0.437 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.100 0.651- 17 1.65 30 1.66
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.392 0.148 0.662- 30 1.62 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.842 0.720 0.586- 28 1.64 24 1.65
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.885 0.980 0.594- 17 1.66 28 1.72
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.907 0.519- 28 1.64 26 1.67
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.675 0.575 0.648- 24 1.63 31 1.63
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.588 0.678- 31 1.66 10 1.67
95 0.562 0.342 0.691- 30 1.61 31 1.63
96 0.540 0.265 0.581- 110 0.98 30 1.65
97 0.830 0.778 0.699- 112 0.97 24 1.64
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.183 0.649 0.633- 114 0.97 10 1.63
100 0.647 0.529 0.760- 115 0.98 31 1.66
101 0.406 0.630 0.790- 116 0.97 117 0.99
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 0.078 0.013 0.619- 45 0.98
112 0.770 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.129 0.610 0.664- 99 0.97
115 0.746 0.537 0.760- 100 0.98
116 0.503 0.625 0.799- 101 0.97
117 0.404 0.656 0.749- 101 0.99
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
0.300423200 0.087047350 0.608198080
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343214940 0.345187470 0.536079210
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.335421170 0.590193450 0.618671190
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345583600 0.837129510 0.539377530
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812633830 0.123574290 0.617248880
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837194660 0.354069910 0.535989590
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820594660 0.656635290 0.650372320
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840522120 0.857023970 0.544793220
0.965881360 0.387843000 0.650941200
0.540396930 0.215062180 0.648697240
0.573272620 0.509196860 0.696078490
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.299953520 0.185156320 0.551385320
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.356921140 0.436061240 0.594587590
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196895430 0.406923930 0.513416630
0.265553040 0.071117070 0.356231120
0.148632540 0.071287610 0.636580500
0.012226590 0.145558030 0.336063180
0.895634070 0.232174770 0.658858250
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.385990750 0.688332520 0.565686290
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.374928530 0.944289360 0.591096460
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186319360 0.859011620 0.519340970
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.925103880 0.538726100 0.679629760
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784493910 0.201876950 0.556342240
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.922754570 0.429247290 0.585824150
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704619630 0.436593780 0.514398780
0.757023620 0.098367930 0.359767150
0.666577700 0.100074190 0.651151150
0.506479600 0.186823210 0.337860890
0.391580390 0.148030470 0.661509570
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.841979260 0.719909910 0.585512760
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.884733160 0.979861700 0.594141050
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691961590 0.907015650 0.519308400
0.774439330 0.622893030 0.359716800
0.675417960 0.574595640 0.647865340
0.518404930 0.682313640 0.334156250
0.428993620 0.588361220 0.678140320
0.562292490 0.342465480 0.691496370
0.540097620 0.265495520 0.581472980
0.829879930 0.777986890 0.698518690
0.122473130 0.365909790 0.672572020
0.182518290 0.649421560 0.633023950
0.646611850 0.528548290 0.759516530
0.405535460 0.630298880 0.789565020
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
0.615085550 0.225525250 0.558849830
0.078496960 0.013483350 0.618878430
0.770094320 0.857285350 0.695100850
0.149318690 0.269139880 0.674555480
0.129170320 0.610450810 0.664217730
0.746496020 0.537127600 0.759974390
0.502905100 0.625043950 0.798814110
0.404095350 0.656130500 0.748640230
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
0.30042320 0.08704735 0.60819808
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34321494 0.34518747 0.53607921
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33542117 0.59019345 0.61867119
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34558360 0.83712951 0.53937753
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81263383 0.12357429 0.61724888
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83719466 0.35406991 0.53598959
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82059466 0.65663529 0.65037232
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84052212 0.85702397 0.54479322
0.96588136 0.38784300 0.65094120
0.54039693 0.21506218 0.64869724
0.57327262 0.50919686 0.69607849
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.29995352 0.18515632 0.55138532
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35692114 0.43606124 0.59458759
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19689543 0.40692393 0.51341663
0.26555304 0.07111707 0.35623112
0.14863254 0.07128761 0.63658050
0.01222659 0.14555803 0.33606318
0.89563407 0.23217477 0.65885825
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38599075 0.68833252 0.56568629
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37492853 0.94428936 0.59109646
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18631936 0.85901162 0.51934097
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92510388 0.53872610 0.67962976
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78449391 0.20187695 0.55634224
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92275457 0.42924729 0.58582415
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70461963 0.43659378 0.51439878
0.75702362 0.09836793 0.35976715
0.66657770 0.10007419 0.65115115
0.50647960 0.18682321 0.33786089
0.39158039 0.14803047 0.66150957
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84197926 0.71990991 0.58551276
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88473316 0.97986170 0.59414105
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69196159 0.90701565 0.51930840
0.77443933 0.62289303 0.35971680
0.67541796 0.57459564 0.64786534
0.51840493 0.68231364 0.33415625
0.42899362 0.58836122 0.67814032
0.56229249 0.34246548 0.69149637
0.54009762 0.26549552 0.58147298
0.82987993 0.77798689 0.69851869
0.12247313 0.36590979 0.67257202
0.18251829 0.64942156 0.63302395
0.64661185 0.52854829 0.75951653
0.40553546 0.63029888 0.78956502
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
0.61508555 0.22552525 0.55884983
0.07849696 0.01348335 0.61887843
0.77009432 0.85728535 0.69510085
0.14931869 0.26913988 0.67455548
0.12917032 0.61045081 0.66421773
0.74649602 0.53712760 0.75997439
0.50290510 0.62504395 0.79881411
0.40409535 0.65613050 0.74864023
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.92741980 0.84821723 14.24866999
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34439620 3.36361717 12.55909219
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.26845122 5.75103384 14.49403066
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36747719 8.15725783 12.63636417
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.91856408 1.20414743 14.46070924
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15789267 3.45017051 12.55699260
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99613696 6.39846439 15.23671459
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.19031650 8.35111581 12.76324122
9.41185705 3.77926630 15.25004213
5.26580061 2.09563470 15.19747136
5.58615186 4.96177715 16.30750412
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.92284308 1.80422243 12.91767883
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.47795380 4.24912026 13.92980779
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91861208 3.96519699 12.02816051
2.58763380 0.69298749 8.34566869
1.44832303 0.69464928 14.91360425
0.11913981 1.41836402 7.87318064
8.72734498 2.26238525 15.43552025
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.76121739 6.70733234 13.25271738
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65342357 9.20145770 13.84801871
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81555547 8.37048411 12.16695406
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01450824 5.24951951 15.92214854
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64435970 1.96715360 13.03380797
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.99161581 4.18272295 13.72450072
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86603915 4.25430950 12.05117001
7.37668040 0.95852859 8.42850966
6.49534641 0.97515493 15.25496077
4.93529930 1.82046514 7.91529682
3.81568463 1.44245627 15.49763452
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.20451534 7.01503253 13.71720558
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62112303 9.54808596 13.91934639
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74269516 8.83825074 12.16619102
7.54638465 6.06966901 8.42733008
6.58148874 5.59904379 15.17798187
5.05150353 6.64868245 7.82850569
4.18025111 5.73318000 15.88725441
5.47915796 3.33709323 16.20015568
5.26288404 2.58707331 13.62256290
8.08661560 7.58095321 16.36467234
1.19341737 3.56554208 15.75680206
1.77851662 6.32817150 14.83028253
6.30079278 5.15034367 17.79371022
3.95166729 6.14183398 18.49767663
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
5.99359043 2.19759020 13.09255499
0.76489950 0.13138608 14.49888582
7.50404548 8.35366278 16.28460028
1.45500910 2.62258512 15.80326993
1.25867693 5.94842804 15.56108043
7.27409610 5.23394322 17.80443682
4.90046822 6.09062826 18.71436135
3.93763440 6.39354555 17.53890374
--------------------------------------------------------------------------------------------------------
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 426159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12093. 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) : 0.4237133E+04 (-0.2386682E+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 = 46133.54835039
-Hartree energ DENC = -76237.72128096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16831244
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00174456
eigenvalues EBANDS = -1931.92384810
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.13319474 eV
energy without entropy = 4237.13145018 energy(sigma->0) = 4237.13261322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4665891E+04 (-0.4569421E+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 = 46133.54835039
-Hartree energ DENC = -76237.72128096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16831244
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02572693
eigenvalues EBANDS = -6597.83844483
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.75741963 eV
energy without entropy = -428.78314656 energy(sigma->0) = -428.76599527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140479E+03 (-0.5117993E+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 = 46133.54835039
-Hartree energ DENC = -76237.72128096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16831244
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01180642
eigenvalues EBANDS = -7111.87242489
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.80532020 eV
energy without entropy = -942.81712662 energy(sigma->0) = -942.80925567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1231968E+02 (-0.1227331E+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 = 46133.54835039
-Hartree energ DENC = -76237.72128096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16831244
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01178095
eigenvalues EBANDS = -7124.19207756
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.12499833 eV
energy without entropy = -955.13677929 energy(sigma->0) = -955.12892532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4057292E+00 (-0.4051752E+00)
number of electron 559.9999828 magnetization
augmentation part 51.8918634 magnetization
Broyden mixing:
rms(total) = 0.81256E+01 rms(broyden)= 0.81199E+01
rms(prec ) = 0.84371E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.54835039
-Hartree energ DENC = -76237.72128096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16831244
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01177282
eigenvalues EBANDS = -7124.59779863
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.53072753 eV
energy without entropy = -955.54250035 energy(sigma->0) = -955.53465180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080829E+03 (-0.4705390E+02)
number of electron 559.9999860 magnetization
augmentation part 42.2517375 magnetization
Broyden mixing:
rms(total) = 0.37627E+01 rms(broyden)= 0.37604E+01
rms(prec ) = 0.37953E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
1.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.54835039
-Hartree energ DENC = -77541.10290087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.08127475
PAW double counting = 45914.37805565 -45517.74756998
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5773.33379880
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.44782203 eV
energy without entropy = -847.45941786 energy(sigma->0) = -847.45168731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4587097E+00 (-0.1441834E+01)
number of electron 559.9999862 magnetization
augmentation part 41.5718919 magnetization
Broyden mixing:
rms(total) = 0.14603E+01 rms(broyden)= 0.14601E+01
rms(prec ) = 0.14882E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
1.2785 1.2785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.54835039
-Hartree energ DENC = -77748.84666961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.23172807
PAW double counting = 65585.23496281 -65188.28221320
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5576.60403768
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98911237 eV
energy without entropy = -847.00070823 energy(sigma->0) = -846.99297766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3311937E+00 (-0.9558421E-01)
number of electron 559.9999861 magnetization
augmentation part 41.7825999 magnetization
Broyden mixing:
rms(total) = 0.59371E+00 rms(broyden)= 0.59369E+00
rms(prec ) = 0.61094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5576
1.0862 1.0862 2.5004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.54835039
-Hartree energ DENC = -77845.35499126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.18740811
PAW double counting = 75609.65500548 -75212.76617604
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5483.65628220
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65791868 eV
energy without entropy = -846.66951454 energy(sigma->0) = -846.66178397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4554908E-01 (-0.4066064E-01)
number of electron 559.9999862 magnetization
augmentation part 41.7090958 magnetization
Broyden mixing:
rms(total) = 0.85584E-01 rms(broyden)= 0.85538E-01
rms(prec ) = 0.96183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
2.5210 1.0381 1.0381 1.4114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.54835039
-Hartree energ DENC = -77969.09221447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07470681
PAW double counting = 83455.57079977 -83059.25164861
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5365.19113037
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61236961 eV
energy without entropy = -846.62396547 energy(sigma->0) = -846.61623489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.5593844E-02 (-0.7367509E-02)
number of electron 559.9999862 magnetization
augmentation part 41.6650579 magnetization
Broyden mixing:
rms(total) = 0.59636E-01 rms(broyden)= 0.59606E-01
rms(prec ) = 0.67836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3793
2.5539 1.6481 1.0255 1.0255 0.6434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.54835039
-Hartree energ DENC = -77992.62837812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63836345
PAW double counting = 83021.39871807 -82625.04332859
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5342.26045551
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61796345 eV
energy without entropy = -846.62955931 energy(sigma->0) = -846.62182874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.7538666E-03 (-0.6566252E-03)
number of electron 559.9999861 magnetization
augmentation part 41.6788025 magnetization
Broyden mixing:
rms(total) = 0.34504E-01 rms(broyden)= 0.34501E-01
rms(prec ) = 0.43313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4706
2.5058 2.2202 1.0346 1.0346 1.0143 1.0143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.54835039
-Hartree energ DENC = -78003.01000084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73675627
PAW double counting = 82819.90313926 -82423.46791581
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5332.05630572
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61720958 eV
energy without entropy = -846.62880545 energy(sigma->0) = -846.62107487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4780699E-03 (-0.7203086E-03)
number of electron 559.9999861 magnetization
augmentation part 41.6790637 magnetization
Broyden mixing:
rms(total) = 0.11992E-01 rms(broyden)= 0.11979E-01
rms(prec ) = 0.21156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4952
2.9234 2.5221 1.1413 1.1413 0.9010 0.9187 0.9187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.54835039
-Hartree energ DENC = -78020.28091707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88086306
PAW double counting = 82492.75464583 -82096.25311494
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5314.99628178
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61768765 eV
energy without entropy = -846.62928352 energy(sigma->0) = -846.62155294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.2989546E-02 (-0.4415362E-03)
number of electron 559.9999861 magnetization
augmentation part 41.6843698 magnetization
Broyden mixing:
rms(total) = 0.13723E-01 rms(broyden)= 0.13718E-01
rms(prec ) = 0.17935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4995
3.1193 2.5439 1.1314 1.1314 1.1428 1.1428 0.8922 0.8922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.54835039
-Hartree energ DENC = -78033.01323252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95082942
PAW double counting = 82387.99625704 -81991.44424440
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5302.38740399
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62067720 eV
energy without entropy = -846.63227306 energy(sigma->0) = -846.62454249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3976676E-02 (-0.3013233E-03)
number of electron 559.9999861 magnetization
augmentation part 41.6841714 magnetization
Broyden mixing:
rms(total) = 0.97171E-02 rms(broyden)= 0.97087E-02
rms(prec ) = 0.12609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5793
3.4317 2.4639 2.1020 1.1267 1.1267 1.0272 0.9215 1.0072 1.0072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.54835039
-Hartree energ DENC = -78040.56800537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97747612
PAW double counting = 82432.33210048 -82035.77693925
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5294.86640309
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62465388 eV
energy without entropy = -846.63624974 energy(sigma->0) = -846.62851916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4683690E-02 (-0.1132927E-03)
number of electron 559.9999861 magnetization
augmentation part 41.6819658 magnetization
Broyden mixing:
rms(total) = 0.34683E-02 rms(broyden)= 0.34623E-02
rms(prec ) = 0.55069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7036
4.7702 2.7561 2.4979 1.0834 1.0834 1.0749 1.0749 0.9077 0.9077 0.8800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.54835039
-Hartree energ DENC = -78049.02205014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01310032
PAW double counting = 82530.17418893 -82133.62739429
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5286.44429964
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62933757 eV
energy without entropy = -846.64093343 energy(sigma->0) = -846.63320285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2416137E-02 (-0.4697861E-04)
number of electron 559.9999861 magnetization
augmentation part 41.6805932 magnetization
Broyden mixing:
rms(total) = 0.38074E-02 rms(broyden)= 0.38060E-02
rms(prec ) = 0.44962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7149
5.3231 2.8150 2.4790 1.0260 1.0260 1.0295 1.0295 1.1793 1.1228 0.8975
0.9359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.54835039
-Hartree energ DENC = -78053.76224392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02045493
PAW double counting = 82552.96523475 -82156.42270045
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5281.70961626
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63175370 eV
energy without entropy = -846.64334957 energy(sigma->0) = -846.63561899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1107991E-02 (-0.2210696E-04)
number of electron 559.9999861 magnetization
augmentation part 41.6806485 magnetization
Broyden mixing:
rms(total) = 0.25248E-02 rms(broyden)= 0.25229E-02
rms(prec ) = 0.30051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7093
5.6102 2.7997 2.4622 1.2747 1.2747 1.0043 1.0043 1.2615 1.0524 1.0524
0.8573 0.8573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.54835039
-Hartree energ DENC = -78054.99537587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01550788
PAW double counting = 82536.12578381 -82139.58396765
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5280.47192710
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63286169 eV
energy without entropy = -846.64445756 energy(sigma->0) = -846.63672698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.6954949E-03 (-0.3073012E-05)
number of electron 559.9999861 magnetization
augmentation part 41.6809539 magnetization
Broyden mixing:
rms(total) = 0.13514E-02 rms(broyden)= 0.13512E-02
rms(prec ) = 0.17499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8596
6.8235 3.1612 2.5253 2.4739 0.9710 0.9710 1.1795 1.1795 0.8907 1.0276
1.0276 0.9718 0.9718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.54835039
-Hartree energ DENC = -78055.66356150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01203411
PAW double counting = 82525.04730475 -82128.50581005
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5279.80064174
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63355719 eV
energy without entropy = -846.64515305 energy(sigma->0) = -846.63742248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.6025004E-03 (-0.3941215E-05)
number of electron 559.9999861 magnetization
augmentation part 41.6812809 magnetization
Broyden mixing:
rms(total) = 0.72565E-03 rms(broyden)= 0.72498E-03
rms(prec ) = 0.88419E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8492
7.0579 3.3930 2.5642 2.5062 0.9911 0.9911 1.2124 1.2124 1.0239 1.0239
0.8735 0.8735 1.0831 1.0831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.54835039
-Hartree energ DENC = -78056.43453577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00922489
PAW double counting = 82518.55082618 -82122.01026697
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5279.02652526
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63415969 eV
energy without entropy = -846.64575555 energy(sigma->0) = -846.63802498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.1053497E-03 (-0.3016228E-05)
number of electron 559.9999861 magnetization
augmentation part 41.6810440 magnetization
Broyden mixing:
rms(total) = 0.61622E-03 rms(broyden)= 0.61511E-03
rms(prec ) = 0.69886E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8108
7.2941 3.5381 2.7839 2.4820 1.2550 1.2550 0.9882 0.9882 1.1671 1.0643
0.9281 0.9281 0.9597 0.8621 0.6682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.54835039
-Hartree energ DENC = -78056.58239935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01169475
PAW double counting = 82519.75607647 -82123.21560328
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5278.88115088
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63426504 eV
energy without entropy = -846.64586090 energy(sigma->0) = -846.63813033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4459464E-04 (-0.3117568E-06)
number of electron 559.9999861 magnetization
augmentation part 41.6811500 magnetization
Broyden mixing:
rms(total) = 0.55573E-03 rms(broyden)= 0.55569E-03
rms(prec ) = 0.60454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8324
7.4459 3.7922 2.8110 2.4592 1.7269 0.9733 0.9733 1.2211 1.2211 0.9822
0.9822 1.0586 1.0586 0.8645 0.8742 0.8742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.54835039
-Hartree energ DENC = -78056.64086522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01190023
PAW double counting = 82519.18204523 -82122.64052989
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5278.82397723
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63430963 eV
energy without entropy = -846.64590550 energy(sigma->0) = -846.63817492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2507951E-04 (-0.2163459E-06)
number of electron 559.9999861 magnetization
augmentation part 41.6811882 magnetization
Broyden mixing:
rms(total) = 0.25067E-03 rms(broyden)= 0.25057E-03
rms(prec ) = 0.28402E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9073
7.9272 4.6896 2.9331 2.4975 2.2220 0.9896 0.9896 1.1993 1.1993 1.0330
1.0330 1.0632 1.0198 0.8570 0.8570 0.9571 0.9571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.54835039
-Hartree energ DENC = -78056.69240462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01241724
PAW double counting = 82521.55637228 -82125.01418345
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5278.77365341
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63433471 eV
energy without entropy = -846.64593058 energy(sigma->0) = -846.63820000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7711773E-05 (-0.1592972E-06)
number of electron 559.9999861 magnetization
augmentation part 41.6811882 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46133.54835039
-Hartree energ DENC = -78056.74573001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01316943
PAW double counting = 82522.14907423 -82125.60666477
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5278.72130856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63434243 eV
energy without entropy = -846.64593829 energy(sigma->0) = -846.63820771
--------------------------------------------------------------------------------------------------------
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 -90.3264 2 -90.3076 3 -90.2422 4 -89.9558 5 -90.0762
6 -90.2251 7 -90.4260 8 -90.1865 9 -90.2471 10 -90.2462
11 -89.9304 12 -90.4576 13 -90.2132 14 -90.3546 15 -90.4628
16 -90.2892 17 -91.1946 18 -89.9695 19 -90.4042 20 -90.1965
21 -90.4787 22 -90.2476 23 -90.1774 24 -90.6729 25 -89.9509
26 -90.5911 27 -90.1913 28 -91.2268 29 -90.8105 30 -90.6063
31 -90.6506 32 -75.4449 33 -76.3528 34 -76.1576 35 -76.0463
36 -76.4555 37 -76.1336 38 -76.1485 39 -75.9128 40 -76.0639
41 -76.2586 42 -76.0728 43 -75.7622 44 -76.2063 45 -76.3461
46 -76.2093 47 -76.7590 48 -75.4706 49 -75.9929 50 -76.1079
51 -76.1772 52 -76.4268 53 -76.1980 54 -76.1656 55 -76.2167
56 -76.0531 57 -76.3335 58 -76.0541 59 -76.3667 60 -76.1263
61 -76.0772 62 -76.5692 63 -75.4747 64 -76.5174 65 -76.1395
66 -76.9440 67 -76.5076 68 -76.4363 69 -76.1222 70 -76.6132
71 -76.0750 72 -76.3759 73 -76.0591 74 -76.5523 75 -76.2805
76 -76.7881 77 -76.2973 78 -76.3816 79 -75.4958 80 -76.1148
81 -76.0938 82 -76.5681 83 -76.4933 84 -76.2503 85 -76.1666
86 -76.9372 87 -76.0521 88 -76.5469 89 -76.0428 90 -76.4945
91 -76.1848 92 -76.2347 93 -76.1944 94 -76.3717 95 -76.5407
96 -76.5205 97 -76.3788 98 -76.3641 99 -76.0320 100 -76.2878
101 -74.6683 102 -38.9318 103 -40.6635 104 -38.9667 105 -40.6230
106 -38.9455 107 -40.7108 108 -38.9716 109 -40.6952 110 -40.4696
111 -40.3387 112 -40.6455 113 -40.2402 114 -40.1003 115 -40.4811
116 -38.6974 117 -38.5900
E-fermi : -1.2368 XC(G=0): -6.1379 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4515 2.00000
2 -21.8777 2.00000
3 -21.8674 2.00000
4 -21.7521 2.00000
5 -21.6403 2.00000
6 -21.6184 2.00000
7 -21.5729 2.00000
8 -21.4884 2.00000
9 -21.4581 2.00000
10 -21.4176 2.00000
11 -21.3930 2.00000
12 -21.3653 2.00000
13 -21.3096 2.00000
14 -21.2365 2.00000
15 -21.1352 2.00000
16 -21.1092 2.00000
17 -21.0970 2.00000
18 -21.0871 2.00000
19 -21.0294 2.00000
20 -21.0253 2.00000
21 -20.9648 2.00000
22 -20.8889 2.00000
23 -20.8834 2.00000
24 -20.7899 2.00000
25 -20.7812 2.00000
26 -20.7174 2.00000
27 -20.6388 2.00000
28 -20.5829 2.00000
29 -20.5474 2.00000
30 -20.5150 2.00000
31 -20.4262 2.00000
32 -20.4239 2.00000
33 -20.3859 2.00000
34 -20.3684 2.00000
35 -20.3453 2.00000
36 -20.3362 2.00000
37 -20.3112 2.00000
38 -20.2615 2.00000
39 -20.2122 2.00000
40 -20.1686 2.00000
41 -20.1558 2.00000
42 -20.1411 2.00000
43 -20.1262 2.00000
44 -20.0837 2.00000
45 -20.0651 2.00000
46 -20.0274 2.00000
47 -20.0142 2.00000
48 -19.9853 2.00000
49 -19.9626 2.00000
50 -19.9425 2.00000
51 -19.9157 2.00000
52 -19.9066 2.00000
53 -19.8916 2.00000
54 -19.8666 2.00000
55 -19.8600 2.00000
56 -19.8203 2.00000
57 -19.8126 2.00000
58 -19.7872 2.00000
59 -19.7712 2.00000
60 -19.7506 2.00000
61 -19.7403 2.00000
62 -19.7005 2.00000
63 -19.6982 2.00000
64 -19.6853 2.00000
65 -19.6650 2.00000
66 -19.6575 2.00000
67 -19.5807 2.00000
68 -19.5516 2.00000
69 -19.5503 2.00000
70 -19.2772 2.00000
71 -11.7294 2.00000
72 -11.3068 2.00000
73 -11.1854 2.00000
74 -10.9976 2.00000
75 -10.9484 2.00000
76 -10.9213 2.00000
77 -10.8878 2.00000
78 -10.7895 2.00000
79 -10.7772 2.00000
80 -10.7513 2.00000
81 -10.5078 2.00000
82 -10.1232 2.00000
83 -10.0115 2.00000
84 -9.9879 2.00000
85 -9.9774 2.00000
86 -9.9570 2.00000
87 -9.9444 2.00000
88 -9.8838 2.00000
89 -9.8708 2.00000
90 -9.7267 2.00000
91 -9.6610 2.00000
92 -9.5113 2.00000
93 -9.1674 2.00000
94 -9.0854 2.00000
95 -8.9624 2.00000
96 -8.9337 2.00000
97 -8.8724 2.00000
98 -8.8377 2.00000
99 -8.7835 2.00000
100 -8.7449 2.00000
101 -8.7271 2.00000
102 -8.6317 2.00000
103 -8.6016 2.00000
104 -8.5288 2.00000
105 -8.4676 2.00000
106 -8.3823 2.00000
107 -8.3492 2.00000
108 -8.2845 2.00000
109 -8.1808 2.00000
110 -8.1264 2.00000
111 -8.1235 2.00000
112 -8.0552 2.00000
113 -8.0328 2.00000
114 -8.0008 2.00000
115 -7.9928 2.00000
116 -7.9618 2.00000
117 -7.9568 2.00000
118 -7.9199 2.00000
119 -7.9049 2.00000
120 -7.8936 2.00000
121 -7.8776 2.00000
122 -7.8452 2.00000
123 -7.8234 2.00000
124 -7.7878 2.00000
125 -7.7435 2.00000
126 -7.7048 2.00000
127 -7.6948 2.00000
128 -7.6609 2.00000
129 -7.6162 2.00000
130 -7.5987 2.00000
131 -7.5562 2.00000
132 -7.5303 2.00000
133 -7.4880 2.00000
134 -7.4811 2.00000
135 -7.4286 2.00000
136 -7.3787 2.00000
137 -7.2886 2.00000
138 -7.2821 2.00000
139 -7.2140 2.00000
140 -7.1335 2.00000
141 -6.9524 2.00000
142 -6.6535 2.00000
143 -6.2738 2.00000
144 -6.0079 2.00000
145 -5.9223 2.00000
146 -5.8136 2.00000
147 -5.7563 2.00000
148 -5.7381 2.00000
149 -5.6941 2.00000
150 -5.6737 2.00000
151 -5.6347 2.00000
152 -5.6217 2.00000
153 -5.5675 2.00000
154 -5.5278 2.00000
155 -5.5058 2.00000
156 -5.4744 2.00000
157 -5.4604 2.00000
158 -5.4502 2.00000
159 -5.4003 2.00000
160 -5.3968 2.00000
161 -5.3821 2.00000
162 -5.3617 2.00000
163 -5.3520 2.00000
164 -5.3170 2.00000
165 -5.2498 2.00000
166 -5.2431 2.00000
167 -5.2155 2.00000
168 -5.1770 2.00000
169 -5.1036 2.00000
170 -5.0740 2.00000
171 -5.0576 2.00000
172 -5.0422 2.00000
173 -5.0278 2.00000
174 -5.0093 2.00000
175 -4.9798 2.00000
176 -4.9428 2.00000
177 -4.9195 2.00000
178 -4.9082 2.00000
179 -4.8792 2.00000
180 -4.8587 2.00000
181 -4.8368 2.00000
182 -4.8206 2.00000
183 -4.8058 2.00000
184 -4.7815 2.00000
185 -4.7491 2.00000
186 -4.7378 2.00000
187 -4.7122 2.00000
188 -4.7098 2.00000
189 -4.6923 2.00000
190 -4.6637 2.00000
191 -4.6357 2.00000
192 -4.6156 2.00000
193 -4.5941 2.00000
194 -4.5833 2.00000
195 -4.5410 2.00000
196 -4.5171 2.00000
197 -4.5054 2.00000
198 -4.4672 2.00000
199 -4.4461 2.00000
200 -4.4279 2.00000
201 -4.4048 2.00000
202 -4.3888 2.00000
203 -4.3601 2.00000
204 -4.3344 2.00000
205 -4.3257 2.00000
206 -4.2963 2.00000
207 -4.2885 2.00000
208 -4.2523 2.00000
209 -4.2452 2.00000
210 -4.2179 2.00000
211 -4.1838 2.00000
212 -4.1503 2.00000
213 -4.1347 2.00000
214 -4.1039 2.00000
215 -4.0796 2.00000
216 -4.0389 2.00000
217 -4.0297 2.00000
218 -3.9830 2.00000
219 -3.9557 2.00000
220 -3.9381 2.00000
221 -3.9157 2.00000
222 -3.9078 2.00000
223 -3.8693 2.00000
224 -3.8532 2.00000
225 -3.8363 2.00000
226 -3.8287 2.00000
227 -3.8007 2.00000
228 -3.7834 2.00000
229 -3.7472 2.00000
230 -3.7389 2.00000
231 -3.7187 2.00000
232 -3.7038 2.00000
233 -3.6655 2.00000
234 -3.6526 2.00000
235 -3.6179 2.00000
236 -3.6097 2.00000
237 -3.5737 2.00000
238 -3.5558 2.00000
239 -3.5265 2.00000
240 -3.5040 2.00000
241 -3.4796 2.00000
242 -3.4591 2.00000
243 -3.4220 2.00000
244 -3.4086 2.00000
245 -3.3962 2.00000
246 -3.3790 2.00000
247 -3.3466 2.00000
248 -3.3221 2.00000
249 -3.3180 2.00000
250 -3.2895 2.00000
251 -3.2614 2.00000
252 -3.2501 2.00000
253 -3.2325 2.00000
254 -3.2067 2.00000
255 -3.1853 2.00000
256 -3.1473 2.00000
257 -3.1388 2.00000
258 -3.1179 2.00000
259 -3.0876 2.00000
260 -3.0854 2.00000
261 -3.0620 2.00000
262 -3.0373 2.00000
263 -3.0160 2.00000
264 -3.0024 2.00000
265 -2.9869 2.00000
266 -2.9662 2.00000
267 -2.9507 2.00000
268 -2.8820 2.00000
269 -2.8565 2.00000
270 -2.8422 2.00000
271 -2.8128 2.00000
272 -2.7455 2.00000
273 -2.7054 2.00000
274 -2.6844 2.00000
275 -2.6610 2.00000
276 -2.5646 2.00000
277 -2.5060 2.00000
278 -2.4962 2.00000
279 -2.4294 2.00000
280 -1.4051 1.99990
281 2.5281 -0.00000
282 3.1292 -0.00000
283 3.6229 -0.00000
284 4.0058 -0.00000
285 4.3462 0.00000
286 4.4603 0.00000
287 4.4939 0.00000
288 4.5346 0.00000
289 4.6185 0.00000
290 4.8366 0.00000
291 4.8787 0.00000
292 5.0265 0.00000
293 5.1560 0.00000
294 5.1848 0.00000
295 5.2301 0.00000
296 5.2861 0.00000
297 5.3544 0.00000
298 5.3892 0.00000
299 5.4597 0.00000
300 5.5094 0.00000
301 5.6204 0.00000
302 5.6494 0.00000
303 5.6908 0.00000
304 5.7561 0.00000
305 5.8544 0.00000
306 5.8754 0.00000
307 5.9758 0.00000
308 6.0144 0.00000
309 6.0720 0.00000
310 6.0976 0.00000
311 6.2064 0.00000
312 6.2165 0.00000
313 6.2353 0.00000
314 6.2572 0.00000
315 6.3227 0.00000
316 6.3379 0.00000
317 6.3635 0.00000
318 6.4039 0.00000
319 6.4187 0.00000
320 6.4743 0.00000
321 6.5308 0.00000
322 6.5675 0.00000
323 6.5981 0.00000
324 6.6270 0.00000
325 6.6350 0.00000
326 6.6533 0.00000
327 6.6709 0.00000
328 6.7563 0.00000
329 6.7638 0.00000
330 6.7933 0.00000
331 6.8171 0.00000
332 6.8411 0.00000
333 6.8728 0.00000
334 6.8860 0.00000
335 6.9046 0.00000
336 6.9346 0.00000
337 6.9822 0.00000
338 7.0206 0.00000
339 7.0624 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4342 2.00000
2 -21.9474 2.00000
3 -21.8065 2.00000
4 -21.7184 2.00000
5 -21.6989 2.00000
6 -21.5978 2.00000
7 -21.5545 2.00000
8 -21.5073 2.00000
9 -21.4392 2.00000
10 -21.3846 2.00000
11 -21.3428 2.00000
12 -21.3214 2.00000
13 -21.3037 2.00000
14 -21.2951 2.00000
15 -21.2671 2.00000
16 -21.2451 2.00000
17 -21.2062 2.00000
18 -21.1814 2.00000
19 -20.9764 2.00000
20 -20.9524 2.00000
21 -20.8582 2.00000
22 -20.8321 2.00000
23 -20.7967 2.00000
24 -20.7885 2.00000
25 -20.6969 2.00000
26 -20.6839 2.00000
27 -20.6498 2.00000
28 -20.6138 2.00000
29 -20.5918 2.00000
30 -20.5231 2.00000
31 -20.4747 2.00000
32 -20.4269 2.00000
33 -20.3852 2.00000
34 -20.3525 2.00000
35 -20.3152 2.00000
36 -20.3006 2.00000
37 -20.2583 2.00000
38 -20.2438 2.00000
39 -20.2089 2.00000
40 -20.2045 2.00000
41 -20.1714 2.00000
42 -20.1401 2.00000
43 -20.0815 2.00000
44 -20.0768 2.00000
45 -20.0353 2.00000
46 -20.0268 2.00000
47 -20.0149 2.00000
48 -19.9907 2.00000
49 -19.9791 2.00000
50 -19.9684 2.00000
51 -19.9236 2.00000
52 -19.9190 2.00000
53 -19.8922 2.00000
54 -19.8796 2.00000
55 -19.8591 2.00000
56 -19.8284 2.00000
57 -19.8211 2.00000
58 -19.7786 2.00000
59 -19.7666 2.00000
60 -19.7544 2.00000
61 -19.7481 2.00000
62 -19.7395 2.00000
63 -19.7310 2.00000
64 -19.6998 2.00000
65 -19.6724 2.00000
66 -19.6533 2.00000
67 -19.5711 2.00000
68 -19.5512 2.00000
69 -19.5489 2.00000
70 -19.2776 2.00000
71 -11.5155 2.00000
72 -11.3951 2.00000
73 -11.2302 2.00000
74 -11.0928 2.00000
75 -10.9961 2.00000
76 -10.9237 2.00000
77 -10.7081 2.00000
78 -10.6594 2.00000
79 -10.6125 2.00000
80 -10.5905 2.00000
81 -10.5705 2.00000
82 -10.5213 2.00000
83 -10.4351 2.00000
84 -10.3615 2.00000
85 -10.0516 2.00000
86 -9.9555 2.00000
87 -9.8848 2.00000
88 -9.7845 2.00000
89 -9.6182 2.00000
90 -9.3234 2.00000
91 -9.2809 2.00000
92 -9.2281 2.00000
93 -9.1942 2.00000
94 -9.1722 2.00000
95 -9.1664 2.00000
96 -9.1169 2.00000
97 -9.0817 2.00000
98 -8.9624 2.00000
99 -8.7856 2.00000
100 -8.7467 2.00000
101 -8.7122 2.00000
102 -8.6775 2.00000
103 -8.6310 2.00000
104 -8.5468 2.00000
105 -8.4856 2.00000
106 -8.3712 2.00000
107 -8.2850 2.00000
108 -8.2520 2.00000
109 -8.1702 2.00000
110 -8.1219 2.00000
111 -8.0838 2.00000
112 -8.0387 2.00000
113 -8.0353 2.00000
114 -8.0166 2.00000
115 -7.9912 2.00000
116 -7.9672 2.00000
117 -7.9258 2.00000
118 -7.9172 2.00000
119 -7.8829 2.00000
120 -7.8692 2.00000
121 -7.8397 2.00000
122 -7.8132 2.00000
123 -7.7823 2.00000
124 -7.7508 2.00000
125 -7.7393 2.00000
126 -7.7248 2.00000
127 -7.7116 2.00000
128 -7.6732 2.00000
129 -7.6603 2.00000
130 -7.6253 2.00000
131 -7.5718 2.00000
132 -7.5627 2.00000
133 -7.5150 2.00000
134 -7.4673 2.00000
135 -7.4382 2.00000
136 -7.4209 2.00000
137 -7.3391 2.00000
138 -7.2928 2.00000
139 -7.1799 2.00000
140 -7.1031 2.00000
141 -6.9394 2.00000
142 -6.6957 2.00000
143 -6.1958 2.00000
144 -6.0362 2.00000
145 -5.9269 2.00000
146 -5.8292 2.00000
147 -5.7648 2.00000
148 -5.7300 2.00000
149 -5.7070 2.00000
150 -5.6767 2.00000
151 -5.6544 2.00000
152 -5.6165 2.00000
153 -5.5741 2.00000
154 -5.5382 2.00000
155 -5.5188 2.00000
156 -5.4653 2.00000
157 -5.4191 2.00000
158 -5.3903 2.00000
159 -5.3615 2.00000
160 -5.3560 2.00000
161 -5.3375 2.00000
162 -5.3142 2.00000
163 -5.2970 2.00000
164 -5.2525 2.00000
165 -5.2498 2.00000
166 -5.2153 2.00000
167 -5.1948 2.00000
168 -5.1745 2.00000
169 -5.1459 2.00000
170 -5.1283 2.00000
171 -5.1137 2.00000
172 -5.0796 2.00000
173 -5.0539 2.00000
174 -5.0499 2.00000
175 -5.0147 2.00000
176 -4.9981 2.00000
177 -4.9881 2.00000
178 -4.9626 2.00000
179 -4.9266 2.00000
180 -4.8820 2.00000
181 -4.8456 2.00000
182 -4.8264 2.00000
183 -4.8001 2.00000
184 -4.7709 2.00000
185 -4.7554 2.00000
186 -4.7396 2.00000
187 -4.6956 2.00000
188 -4.6865 2.00000
189 -4.6584 2.00000
190 -4.6293 2.00000
191 -4.6228 2.00000
192 -4.5903 2.00000
193 -4.5423 2.00000
194 -4.5284 2.00000
195 -4.5153 2.00000
196 -4.4987 2.00000
197 -4.4748 2.00000
198 -4.4702 2.00000
199 -4.4477 2.00000
200 -4.4256 2.00000
201 -4.3918 2.00000
202 -4.3650 2.00000
203 -4.3510 2.00000
204 -4.3235 2.00000
205 -4.2983 2.00000
206 -4.2930 2.00000
207 -4.2728 2.00000
208 -4.2398 2.00000
209 -4.2376 2.00000
210 -4.2178 2.00000
211 -4.1616 2.00000
212 -4.1607 2.00000
213 -4.1345 2.00000
214 -4.1052 2.00000
215 -4.0833 2.00000
216 -4.0713 2.00000
217 -4.0657 2.00000
218 -4.0552 2.00000
219 -3.9738 2.00000
220 -3.9548 2.00000
221 -3.9178 2.00000
222 -3.8790 2.00000
223 -3.8701 2.00000
224 -3.8597 2.00000
225 -3.8381 2.00000
226 -3.8285 2.00000
227 -3.8164 2.00000
228 -3.8043 2.00000
229 -3.7893 2.00000
230 -3.7423 2.00000
231 -3.7234 2.00000
232 -3.7138 2.00000
233 -3.6830 2.00000
234 -3.6653 2.00000
235 -3.6615 2.00000
236 -3.6164 2.00000
237 -3.6038 2.00000
238 -3.5744 2.00000
239 -3.5475 2.00000
240 -3.5068 2.00000
241 -3.4926 2.00000
242 -3.4325 2.00000
243 -3.4176 2.00000
244 -3.3771 2.00000
245 -3.3694 2.00000
246 -3.3628 2.00000
247 -3.3329 2.00000
248 -3.3084 2.00000
249 -3.3026 2.00000
250 -3.2975 2.00000
251 -3.2793 2.00000
252 -3.2551 2.00000
253 -3.2020 2.00000
254 -3.1933 2.00000
255 -3.1707 2.00000
256 -3.1396 2.00000
257 -3.1178 2.00000
258 -3.0977 2.00000
259 -3.0843 2.00000
260 -3.0738 2.00000
261 -3.0672 2.00000
262 -3.0357 2.00000
263 -3.0230 2.00000
264 -2.9982 2.00000
265 -2.9868 2.00000
266 -2.9447 2.00000
267 -2.9317 2.00000
268 -2.8890 2.00000
269 -2.8846 2.00000
270 -2.8702 2.00000
271 -2.8099 2.00000
272 -2.7741 2.00000
273 -2.7139 2.00000
274 -2.6599 2.00000
275 -2.6360 2.00000
276 -2.5880 2.00000
277 -2.5184 2.00000
278 -2.5024 2.00000
279 -2.4703 2.00000
280 -1.4048 1.99930
281 2.8044 -0.00000
282 3.5614 -0.00000
283 3.6562 -0.00000
284 3.7174 -0.00000
285 3.9770 -0.00000
286 4.1816 0.00000
287 4.3556 0.00000
288 4.6971 0.00000
289 4.7491 0.00000
290 4.7614 0.00000
291 4.8212 0.00000
292 4.8530 0.00000
293 4.9273 0.00000
294 5.1211 0.00000
295 5.1829 0.00000
296 5.2602 0.00000
297 5.3803 0.00000
298 5.4590 0.00000
299 5.5411 0.00000
300 5.6227 0.00000
301 5.6713 0.00000
302 5.7407 0.00000
303 5.7640 0.00000
304 5.8033 0.00000
305 5.8473 0.00000
306 5.9285 0.00000
307 5.9886 0.00000
308 5.9983 0.00000
309 6.0797 0.00000
310 6.1230 0.00000
311 6.1420 0.00000
312 6.1723 0.00000
313 6.2581 0.00000
314 6.3020 0.00000
315 6.3543 0.00000
316 6.3688 0.00000
317 6.4094 0.00000
318 6.4378 0.00000
319 6.5133 0.00000
320 6.5379 0.00000
321 6.5419 0.00000
322 6.5832 0.00000
323 6.6242 0.00000
324 6.6447 0.00000
325 6.6614 0.00000
326 6.6844 0.00000
327 6.7350 0.00000
328 6.7613 0.00000
329 6.7745 0.00000
330 6.7932 0.00000
331 6.8201 0.00000
332 6.8453 0.00000
333 6.8692 0.00000
334 6.8985 0.00000
335 6.9096 0.00000
336 6.9392 0.00000
337 6.9475 0.00000
338 6.9844 0.00000
339 7.0217 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.4389 2.00000
2 -21.8921 2.00000
3 -21.8265 2.00000
4 -21.7553 2.00000
5 -21.7235 2.00000
6 -21.5778 2.00000
7 -21.5527 2.00000
8 -21.4923 2.00000
9 -21.4512 2.00000
10 -21.3729 2.00000
11 -21.3654 2.00000
12 -21.3359 2.00000
13 -21.2961 2.00000
14 -21.2931 2.00000
15 -21.2626 2.00000
16 -21.2327 2.00000
17 -21.2114 2.00000
18 -21.0894 2.00000
19 -21.0137 2.00000
20 -20.9785 2.00000
21 -20.8912 2.00000
22 -20.8702 2.00000
23 -20.7979 2.00000
24 -20.7607 2.00000
25 -20.7188 2.00000
26 -20.6917 2.00000
27 -20.6361 2.00000
28 -20.5799 2.00000
29 -20.5782 2.00000
30 -20.5440 2.00000
31 -20.4847 2.00000
32 -20.4212 2.00000
33 -20.3911 2.00000
34 -20.3710 2.00000
35 -20.3358 2.00000
36 -20.2817 2.00000
37 -20.2404 2.00000
38 -20.2363 2.00000
39 -20.2185 2.00000
40 -20.2162 2.00000
41 -20.1713 2.00000
42 -20.1361 2.00000
43 -20.0879 2.00000
44 -20.0583 2.00000
45 -20.0436 2.00000
46 -20.0229 2.00000
47 -20.0071 2.00000
48 -19.9727 2.00000
49 -19.9448 2.00000
50 -19.9285 2.00000
51 -19.9057 2.00000
52 -19.9007 2.00000
53 -19.8937 2.00000
54 -19.8765 2.00000
55 -19.8566 2.00000
56 -19.8502 2.00000
57 -19.8337 2.00000
58 -19.7972 2.00000
59 -19.7890 2.00000
60 -19.7782 2.00000
61 -19.7711 2.00000
62 -19.7526 2.00000
63 -19.6916 2.00000
64 -19.6701 2.00000
65 -19.6525 2.00000
66 -19.6334 2.00000
67 -19.6222 2.00000
68 -19.5963 2.00000
69 -19.5378 2.00000
70 -19.2771 2.00000
71 -11.5505 2.00000
72 -11.4474 2.00000
73 -11.2324 2.00000
74 -11.0621 2.00000
75 -10.8975 2.00000
76 -10.8920 2.00000
77 -10.7610 2.00000
78 -10.6730 2.00000
79 -10.6075 2.00000
80 -10.5337 2.00000
81 -10.5253 2.00000
82 -10.5011 2.00000
83 -10.4736 2.00000
84 -10.4613 2.00000
85 -9.9880 2.00000
86 -9.9500 2.00000
87 -9.9232 2.00000
88 -9.8639 2.00000
89 -9.4437 2.00000
90 -9.3401 2.00000
91 -9.3200 2.00000
92 -9.2755 2.00000
93 -9.2194 2.00000
94 -9.1930 2.00000
95 -9.1334 2.00000
96 -9.1148 2.00000
97 -9.1000 2.00000
98 -8.8917 2.00000
99 -8.8509 2.00000
100 -8.7041 2.00000
101 -8.6034 2.00000
102 -8.5652 2.00000
103 -8.4767 2.00000
104 -8.4504 2.00000
105 -8.4319 2.00000
106 -8.4012 2.00000
107 -8.3733 2.00000
108 -8.3689 2.00000
109 -8.3262 2.00000
110 -8.2815 2.00000
111 -8.1678 2.00000
112 -8.1531 2.00000
113 -8.0770 2.00000
114 -8.0283 2.00000
115 -8.0088 2.00000
116 -7.9600 2.00000
117 -7.9316 2.00000
118 -7.8817 2.00000
119 -7.8580 2.00000
120 -7.8327 2.00000
121 -7.8257 2.00000
122 -7.8034 2.00000
123 -7.7756 2.00000
124 -7.7544 2.00000
125 -7.7409 2.00000
126 -7.7261 2.00000
127 -7.6957 2.00000
128 -7.6636 2.00000
129 -7.6309 2.00000
130 -7.6155 2.00000
131 -7.5902 2.00000
132 -7.5721 2.00000
133 -7.5234 2.00000
134 -7.5032 2.00000
135 -7.3955 2.00000
136 -7.3813 2.00000
137 -7.3613 2.00000
138 -7.2851 2.00000
139 -7.2119 2.00000
140 -7.1373 2.00000
141 -6.9602 2.00000
142 -6.6464 2.00000
143 -6.2237 2.00000
144 -6.0300 2.00000
145 -5.9491 2.00000
146 -5.8481 2.00000
147 -5.7504 2.00000
148 -5.6715 2.00000
149 -5.6546 2.00000
150 -5.6051 2.00000
151 -5.6042 2.00000
152 -5.5756 2.00000
153 -5.5576 2.00000
154 -5.5406 2.00000
155 -5.5167 2.00000
156 -5.4806 2.00000
157 -5.4623 2.00000
158 -5.4160 2.00000
159 -5.4057 2.00000
160 -5.3886 2.00000
161 -5.3599 2.00000
162 -5.3287 2.00000
163 -5.3020 2.00000
164 -5.2454 2.00000
165 -5.2099 2.00000
166 -5.1847 2.00000
167 -5.1746 2.00000
168 -5.1593 2.00000
169 -5.1399 2.00000
170 -5.1066 2.00000
171 -5.0843 2.00000
172 -5.0715 2.00000
173 -5.0414 2.00000
174 -5.0200 2.00000
175 -5.0017 2.00000
176 -4.9700 2.00000
177 -4.9414 2.00000
178 -4.9248 2.00000
179 -4.9137 2.00000
180 -4.8581 2.00000
181 -4.8432 2.00000
182 -4.8175 2.00000
183 -4.8086 2.00000
184 -4.7857 2.00000
185 -4.7737 2.00000
186 -4.7554 2.00000
187 -4.7333 2.00000
188 -4.7071 2.00000
189 -4.6898 2.00000
190 -4.6534 2.00000
191 -4.6450 2.00000
192 -4.6165 2.00000
193 -4.6061 2.00000
194 -4.5793 2.00000
195 -4.5585 2.00000
196 -4.5243 2.00000
197 -4.4936 2.00000
198 -4.4677 2.00000
199 -4.4508 2.00000
200 -4.4146 2.00000
201 -4.3837 2.00000
202 -4.3593 2.00000
203 -4.3379 2.00000
204 -4.3196 2.00000
205 -4.2967 2.00000
206 -4.2697 2.00000
207 -4.2416 2.00000
208 -4.2200 2.00000
209 -4.2079 2.00000
210 -4.1576 2.00000
211 -4.1447 2.00000
212 -4.1352 2.00000
213 -4.1312 2.00000
214 -4.1069 2.00000
215 -4.0780 2.00000
216 -4.0544 2.00000
217 -4.0342 2.00000
218 -4.0049 2.00000
219 -4.0034 2.00000
220 -3.9829 2.00000
221 -3.9808 2.00000
222 -3.9390 2.00000
223 -3.9290 2.00000
224 -3.9039 2.00000
225 -3.8949 2.00000
226 -3.8428 2.00000
227 -3.8034 2.00000
228 -3.7956 2.00000
229 -3.7419 2.00000
230 -3.7245 2.00000
231 -3.7060 2.00000
232 -3.6951 2.00000
233 -3.6898 2.00000
234 -3.6667 2.00000
235 -3.6117 2.00000
236 -3.6049 2.00000
237 -3.5953 2.00000
238 -3.5764 2.00000
239 -3.5101 2.00000
240 -3.4704 2.00000
241 -3.4545 2.00000
242 -3.4398 2.00000
243 -3.4325 2.00000
244 -3.4188 2.00000
245 -3.4060 2.00000
246 -3.3364 2.00000
247 -3.3233 2.00000
248 -3.3100 2.00000
249 -3.2955 2.00000
250 -3.2772 2.00000
251 -3.2576 2.00000
252 -3.2444 2.00000
253 -3.2236 2.00000
254 -3.2124 2.00000
255 -3.1884 2.00000
256 -3.1761 2.00000
257 -3.1415 2.00000
258 -3.1322 2.00000
259 -3.1156 2.00000
260 -3.1043 2.00000
261 -3.0755 2.00000
262 -3.0442 2.00000
263 -3.0044 2.00000
264 -2.9920 2.00000
265 -2.9598 2.00000
266 -2.9385 2.00000
267 -2.9177 2.00000
268 -2.9106 2.00000
269 -2.8946 2.00000
270 -2.8684 2.00000
271 -2.8491 2.00000
272 -2.7555 2.00000
273 -2.6852 2.00000
274 -2.6791 2.00000
275 -2.6256 2.00000
276 -2.6178 2.00000
277 -2.5286 2.00000
278 -2.4827 2.00000
279 -2.4521 2.00000
280 -1.4054 2.00063
281 3.0093 -0.00000
282 3.2650 -0.00000
283 3.6234 -0.00000
284 3.6613 -0.00000
285 4.0797 -0.00000
286 4.0860 -0.00000
287 4.3969 0.00000
288 4.6134 0.00000
289 4.7461 0.00000
290 4.7738 0.00000
291 4.8148 0.00000
292 4.8672 0.00000
293 5.0644 0.00000
294 5.1921 0.00000
295 5.2790 0.00000
296 5.3395 0.00000
297 5.4026 0.00000
298 5.5004 0.00000
299 5.5372 0.00000
300 5.5917 0.00000
301 5.6489 0.00000
302 5.6577 0.00000
303 5.7051 0.00000
304 5.7259 0.00000
305 5.8957 0.00000
306 5.9104 0.00000
307 5.9264 0.00000
308 5.9616 0.00000
309 6.0283 0.00000
310 6.0498 0.00000
311 6.1793 0.00000
312 6.2395 0.00000
313 6.2691 0.00000
314 6.2988 0.00000
315 6.3825 0.00000
316 6.4043 0.00000
317 6.4400 0.00000
318 6.4493 0.00000
319 6.4612 0.00000
320 6.4981 0.00000
321 6.5238 0.00000
322 6.5366 0.00000
323 6.6100 0.00000
324 6.6247 0.00000
325 6.6618 0.00000
326 6.6885 0.00000
327 6.7155 0.00000
328 6.7420 0.00000
329 6.7619 0.00000
330 6.7952 0.00000
331 6.8130 0.00000
332 6.8479 0.00000
333 6.8625 0.00000
334 6.9052 0.00000
335 6.9378 0.00000
336 6.9624 0.00000
337 6.9976 0.00000
338 7.0414 0.00000
339 7.0762 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.4227 2.00000
2 -21.9192 2.00000
3 -21.8104 2.00000
4 -21.7298 2.00000
5 -21.6672 2.00000
6 -21.6394 2.00000
7 -21.5693 2.00000
8 -21.5033 2.00000
9 -21.4787 2.00000
10 -21.4422 2.00000
11 -21.3932 2.00000
12 -21.3657 2.00000
13 -21.3038 2.00000
14 -21.2768 2.00000
15 -21.2203 2.00000
16 -21.1846 2.00000
17 -21.1379 2.00000
18 -21.0954 2.00000
19 -21.0720 2.00000
20 -20.9633 2.00000
21 -20.9362 2.00000
22 -20.9118 2.00000
23 -20.8083 2.00000
24 -20.7628 2.00000
25 -20.7147 2.00000
26 -20.6665 2.00000
27 -20.6326 2.00000
28 -20.5545 2.00000
29 -20.5136 2.00000
30 -20.4833 2.00000
31 -20.4529 2.00000
32 -20.4115 2.00000
33 -20.3999 2.00000
34 -20.3819 2.00000
35 -20.3508 2.00000
36 -20.3078 2.00000
37 -20.2454 2.00000
38 -20.1985 2.00000
39 -20.1847 2.00000
40 -20.1347 2.00000
41 -20.1171 2.00000
42 -20.1028 2.00000
43 -20.0984 2.00000
44 -20.0769 2.00000
45 -20.0589 2.00000
46 -20.0504 2.00000
47 -20.0263 2.00000
48 -20.0073 2.00000
49 -19.9824 2.00000
50 -19.9431 2.00000
51 -19.9360 2.00000
52 -19.9114 2.00000
53 -19.8916 2.00000
54 -19.8801 2.00000
55 -19.8594 2.00000
56 -19.8457 2.00000
57 -19.8354 2.00000
58 -19.8028 2.00000
59 -19.7885 2.00000
60 -19.7687 2.00000
61 -19.7590 2.00000
62 -19.7485 2.00000
63 -19.7447 2.00000
64 -19.7288 2.00000
65 -19.6387 2.00000
66 -19.6232 2.00000
67 -19.6174 2.00000
68 -19.5944 2.00000
69 -19.5360 2.00000
70 -19.2776 2.00000
71 -11.4074 2.00000
72 -11.2226 2.00000
73 -11.1629 2.00000
74 -11.1121 2.00000
75 -11.0794 2.00000
76 -10.9009 2.00000
77 -10.8553 2.00000
78 -10.8345 2.00000
79 -10.7723 2.00000
80 -10.7047 2.00000
81 -10.5145 2.00000
82 -10.4286 2.00000
83 -10.3358 2.00000
84 -10.2933 2.00000
85 -10.0189 2.00000
86 -9.9895 2.00000
87 -9.8551 2.00000
88 -9.7323 2.00000
89 -9.5358 2.00000
90 -9.4721 2.00000
91 -9.4324 2.00000
92 -9.2751 2.00000
93 -9.2415 2.00000
94 -9.1303 2.00000
95 -9.0997 2.00000
96 -8.9875 2.00000
97 -8.9115 2.00000
98 -8.8111 2.00000
99 -8.7969 2.00000
100 -8.7729 2.00000
101 -8.7175 2.00000
102 -8.6578 2.00000
103 -8.6489 2.00000
104 -8.4774 2.00000
105 -8.4517 2.00000
106 -8.4305 2.00000
107 -8.3615 2.00000
108 -8.3474 2.00000
109 -8.3261 2.00000
110 -8.2334 2.00000
111 -8.1345 2.00000
112 -8.1096 2.00000
113 -7.9930 2.00000
114 -7.9832 2.00000
115 -7.9725 2.00000
116 -7.9587 2.00000
117 -7.9270 2.00000
118 -7.9020 2.00000
119 -7.8825 2.00000
120 -7.8547 2.00000
121 -7.8260 2.00000
122 -7.8149 2.00000
123 -7.7856 2.00000
124 -7.7783 2.00000
125 -7.7424 2.00000
126 -7.7165 2.00000
127 -7.6902 2.00000
128 -7.6569 2.00000
129 -7.6444 2.00000
130 -7.6273 2.00000
131 -7.5916 2.00000
132 -7.5698 2.00000
133 -7.5160 2.00000
134 -7.5105 2.00000
135 -7.4589 2.00000
136 -7.3992 2.00000
137 -7.3865 2.00000
138 -7.2866 2.00000
139 -7.1563 2.00000
140 -7.1290 2.00000
141 -6.9556 2.00000
142 -6.6942 2.00000
143 -6.1449 2.00000
144 -6.0316 2.00000
145 -5.9294 2.00000
146 -5.8341 2.00000
147 -5.7486 2.00000
148 -5.7300 2.00000
149 -5.6690 2.00000
150 -5.6248 2.00000
151 -5.6026 2.00000
152 -5.5692 2.00000
153 -5.5613 2.00000
154 -5.5105 2.00000
155 -5.5079 2.00000
156 -5.4816 2.00000
157 -5.4456 2.00000
158 -5.4088 2.00000
159 -5.3757 2.00000
160 -5.3411 2.00000
161 -5.3166 2.00000
162 -5.3128 2.00000
163 -5.2659 2.00000
164 -5.2623 2.00000
165 -5.2333 2.00000
166 -5.2298 2.00000
167 -5.2084 2.00000
168 -5.1835 2.00000
169 -5.1605 2.00000
170 -5.1399 2.00000
171 -5.1188 2.00000
172 -5.0845 2.00000
173 -5.0476 2.00000
174 -5.0197 2.00000
175 -5.0008 2.00000
176 -4.9416 2.00000
177 -4.9247 2.00000
178 -4.9151 2.00000
179 -4.8872 2.00000
180 -4.8601 2.00000
181 -4.8492 2.00000
182 -4.8230 2.00000
183 -4.8177 2.00000
184 -4.8052 2.00000
185 -4.7769 2.00000
186 -4.7620 2.00000
187 -4.7481 2.00000
188 -4.7297 2.00000
189 -4.6907 2.00000
190 -4.6618 2.00000
191 -4.6475 2.00000
192 -4.6170 2.00000
193 -4.5754 2.00000
194 -4.5557 2.00000
195 -4.5162 2.00000
196 -4.4773 2.00000
197 -4.4559 2.00000
198 -4.4354 2.00000
199 -4.4157 2.00000
200 -4.4045 2.00000
201 -4.3736 2.00000
202 -4.3503 2.00000
203 -4.3362 2.00000
204 -4.3074 2.00000
205 -4.2733 2.00000
206 -4.2641 2.00000
207 -4.2320 2.00000
208 -4.2161 2.00000
209 -4.2083 2.00000
210 -4.1948 2.00000
211 -4.1861 2.00000
212 -4.1572 2.00000
213 -4.1454 2.00000
214 -4.1355 2.00000
215 -4.1114 2.00000
216 -4.0613 2.00000
217 -4.0281 2.00000
218 -3.9981 2.00000
219 -3.9780 2.00000
220 -3.9657 2.00000
221 -3.9564 2.00000
222 -3.9271 2.00000
223 -3.9018 2.00000
224 -3.8944 2.00000
225 -3.8744 2.00000
226 -3.8650 2.00000
227 -3.8206 2.00000
228 -3.8110 2.00000
229 -3.7818 2.00000
230 -3.7802 2.00000
231 -3.7229 2.00000
232 -3.7102 2.00000
233 -3.7000 2.00000
234 -3.6745 2.00000
235 -3.6645 2.00000
236 -3.6192 2.00000
237 -3.6097 2.00000
238 -3.5669 2.00000
239 -3.5538 2.00000
240 -3.5232 2.00000
241 -3.5043 2.00000
242 -3.4669 2.00000
243 -3.4201 2.00000
244 -3.3935 2.00000
245 -3.3769 2.00000
246 -3.3427 2.00000
247 -3.3220 2.00000
248 -3.2812 2.00000
249 -3.2585 2.00000
250 -3.2447 2.00000
251 -3.2376 2.00000
252 -3.2198 2.00000
253 -3.2077 2.00000
254 -3.1871 2.00000
255 -3.1779 2.00000
256 -3.1528 2.00000
257 -3.1407 2.00000
258 -3.1189 2.00000
259 -3.1117 2.00000
260 -3.0779 2.00000
261 -3.0679 2.00000
262 -3.0412 2.00000
263 -3.0039 2.00000
264 -2.9802 2.00000
265 -2.9599 2.00000
266 -2.9410 2.00000
267 -2.9359 2.00000
268 -2.8948 2.00000
269 -2.8910 2.00000
270 -2.8814 2.00000
271 -2.8678 2.00000
272 -2.7870 2.00000
273 -2.7258 2.00000
274 -2.7006 2.00000
275 -2.5758 2.00000
276 -2.5621 2.00000
277 -2.5398 2.00000
278 -2.5316 2.00000
279 -2.5056 2.00000
280 -1.4052 2.00017
281 3.2144 -0.00000
282 3.5038 -0.00000
283 4.0101 -0.00000
284 4.0441 -0.00000
285 4.0886 0.00000
286 4.1041 0.00000
287 4.1145 0.00000
288 4.1834 0.00000
289 4.4109 0.00000
290 4.4999 0.00000
291 4.6503 0.00000
292 4.7035 0.00000
293 4.8498 0.00000
294 4.9972 0.00000
295 5.1163 0.00000
296 5.2194 0.00000
297 5.3258 0.00000
298 5.3847 0.00000
299 5.5104 0.00000
300 5.6206 0.00000
301 5.6459 0.00000
302 5.6645 0.00000
303 5.7295 0.00000
304 5.8395 0.00000
305 5.9531 0.00000
306 6.0107 0.00000
307 6.0572 0.00000
308 6.1058 0.00000
309 6.1467 0.00000
310 6.2224 0.00000
311 6.2900 0.00000
312 6.3002 0.00000
313 6.3651 0.00000
314 6.3831 0.00000
315 6.4124 0.00000
316 6.4577 0.00000
317 6.4803 0.00000
318 6.5089 0.00000
319 6.5492 0.00000
320 6.5669 0.00000
321 6.5794 0.00000
322 6.6373 0.00000
323 6.6593 0.00000
324 6.7066 0.00000
325 6.7246 0.00000
326 6.7526 0.00000
327 6.7692 0.00000
328 6.7815 0.00000
329 6.8217 0.00000
330 6.8528 0.00000
331 6.8793 0.00000
332 6.8889 0.00000
333 6.9102 0.00000
334 6.9182 0.00000
335 6.9503 0.00000
336 6.9606 0.00000
337 6.9902 0.00000
338 7.0098 0.00000
339 7.0485 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
19.212 26.810 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.810 37.416 -0.003 -0.000 -0.002 -0.006 -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 4.283 -0.000 -0.000 7.989 -0.000
-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.989
-0.004 -0.006 7.989 -0.000 0.000 14.909 -0.001 0.000
-0.000 -0.001 -0.000 7.989 -0.000 -0.001 14.909 -0.001
-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.909
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.197 0.018 0.076 -0.081 -0.008 -0.034
-7.077 3.881 -0.116 -0.012 -0.042 0.046 0.005 0.019
0.197 -0.116 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 57760.97231 57591.09796-69218.71044 -26.32030 394.95414 -188.16791
Hartree 67681.15339 67294.03404-56918.34507 19.31211 443.34988 -123.60301
E(xc) -2610.97942 -2609.71869 -2611.11612 0.76950 -0.19194 -0.51479
Local ************************118229.57831 25.77469 -862.42870 276.75328
n-local -800.31703 -794.32724 -782.08408 -10.57000 -4.85682 1.41397
augment 335.01060 332.13444 330.08638 0.00793 2.03966 2.01972
Kinetic 10526.64147 10479.78670 10446.28704 -1.03519 30.43912 28.77190
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.3190368 -23.4831639 -40.7067984 7.9387395 3.3053339 -3.3268382
in kB -12.4738914 -16.9135524 -29.3187311 5.7178107 2.3806391 -2.3961274
external PRESSURE = -19.5687250 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
-----------------------------------------------------------------------------------------------
0.488E+01 0.113E+02 0.736E+02 -.438E+01 -.104E+02 -.736E+02 -.469E+00 -.768E+00 -.137E-01 -.422E-04 -.968E-04 -.180E-03
0.235E+01 0.783E+01 0.232E+03 -.250E+01 -.762E+01 -.231E+03 0.802E-01 -.260E+00 -.306E+00 -.552E-05 -.664E-04 0.213E-03
0.461E+02 0.565E+02 -.456E+03 -.457E+02 -.577E+02 0.456E+03 -.369E+00 0.120E+01 -.305E-01 0.564E-05 -.168E-03 0.342E-03
0.239E+01 -.910E+01 0.508E+03 -.272E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.147E+01 0.746E-04 -.627E-04 0.156E-03
0.182E+02 -.108E+01 -.763E+02 -.154E+02 0.231E+01 0.769E+02 -.300E+01 -.741E+00 -.132E+01 -.131E-03 -.711E-04 -.376E-03
0.817E+01 0.285E+00 0.375E+03 -.799E+01 -.101E+00 -.376E+03 -.195E+00 -.162E+00 0.293E+00 -.517E-04 -.485E-04 0.414E-03
-.647E+01 0.594E+01 -.214E+03 0.388E-01 -.317E+01 0.215E+03 0.651E+01 -.272E+01 -.842E+00 0.415E-04 -.134E-03 -.123E-03
-.319E+00 -.967E-02 0.745E+02 0.202E+00 -.145E+00 -.743E+02 0.130E-01 -.341E-01 0.148E-01 -.203E-04 0.574E-04 -.147E-03
-.283E+00 0.559E+01 0.228E+03 0.157E+00 -.524E+01 -.228E+03 0.993E-01 -.351E+00 -.262E+00 0.465E-05 0.720E-05 0.255E-03
0.265E+02 -.668E+02 -.456E+03 -.288E+02 0.657E+02 0.454E+03 0.230E+01 0.111E+01 0.182E+01 0.411E-04 0.273E-03 0.761E-03
0.318E+01 -.145E+02 0.509E+03 -.341E+01 0.171E+02 -.511E+03 0.230E+00 -.262E+01 0.161E+01 0.634E-04 0.199E-03 0.490E-04
0.964E+01 0.453E+00 -.105E+03 -.917E+01 -.124E+01 0.104E+03 -.220E-01 0.472E+00 0.108E+01 -.177E-03 0.638E-04 -.212E-03
0.664E+01 -.219E+01 0.374E+03 -.658E+01 0.217E+01 -.374E+03 -.734E-01 -.206E-01 0.374E+00 -.661E-04 0.130E-03 0.387E-03
0.624E+01 0.237E+02 -.271E+03 -.537E+01 -.221E+02 0.272E+03 -.837E+00 -.159E+01 -.134E+01 -.257E-06 0.666E-04 -.233E-04
-.405E+01 -.157E+01 0.817E+02 0.411E+01 0.112E+01 -.822E+02 -.431E-01 0.414E+00 0.257E+00 0.786E-04 -.886E-04 -.122E-03
-.654E+01 0.637E+01 0.227E+03 0.652E+01 -.609E+01 -.228E+03 0.834E-01 -.311E+00 0.251E+00 -.274E-05 -.394E-04 0.247E-03
-.469E+02 0.866E+02 -.495E+03 0.439E+02 -.830E+02 0.493E+03 0.303E+01 -.366E+01 0.255E+01 0.125E-04 -.911E-04 0.290E-03
-.593E+01 -.430E+01 0.511E+03 0.553E+01 0.710E+01 -.513E+03 0.429E+00 -.282E+01 0.157E+01 0.267E-04 -.124E-03 0.258E-03
0.130E+01 -.163E+02 -.641E+02 -.196E+01 0.176E+02 0.637E+02 0.400E+00 -.385E+00 0.267E+00 0.116E-03 -.116E-03 -.387E-03
-.128E+01 0.721E+00 0.381E+03 0.131E+01 -.688E+00 -.381E+03 -.180E-01 0.280E-01 -.333E+00 -.727E-05 -.553E-04 0.446E-03
-.117E+02 -.239E+02 -.228E+03 0.144E+02 0.235E+02 0.226E+03 -.267E+01 0.456E+00 0.169E+01 0.314E-04 -.522E-04 -.935E-04
-.273E+01 -.863E+01 0.750E+02 0.255E+01 0.763E+01 -.747E+02 0.122E+00 0.917E+00 -.204E+00 0.801E-04 0.993E-04 -.183E-03
-.460E-01 0.448E+01 0.233E+03 0.423E+00 -.426E+01 -.233E+03 -.316E+00 -.196E+00 0.246E+00 -.326E-04 0.339E-04 0.264E-03
-.390E+02 -.771E+02 -.477E+03 0.347E+02 0.783E+02 0.480E+03 0.435E+01 -.127E+01 -.334E+01 0.221E-04 0.120E-03 0.657E-03
-.666E+01 -.681E+01 0.512E+03 0.613E+01 0.960E+01 -.514E+03 0.567E+00 -.279E+01 0.159E+01 0.207E-04 0.162E-03 0.175E-03
-.413E+01 0.423E+01 -.103E+03 0.299E+01 -.573E+01 0.101E+03 0.152E+01 0.839E+00 0.251E+01 0.122E-03 0.643E-04 -.273E-03
-.267E+01 -.644E+01 0.385E+03 0.246E+01 0.607E+01 -.385E+03 0.216E+00 0.367E+00 -.694E-01 -.207E-04 0.141E-03 0.448E-03
-.238E+02 0.127E+02 -.280E+03 0.214E+02 -.137E+02 0.279E+03 0.247E+01 0.117E+01 0.809E+00 -.625E-05 0.582E-04 -.882E-04
-.266E+02 0.225E+02 -.555E+03 0.303E+02 -.220E+02 0.553E+03 -.364E+01 -.479E+00 0.236E+01 -.378E-04 0.857E-04 0.743E-03
-.297E+01 0.708E+02 -.571E+03 0.769E+00 -.693E+02 0.568E+03 0.221E+01 -.145E+01 0.272E+01 0.497E-04 -.131E-03 0.588E-03
0.263E+02 -.213E+02 -.566E+03 -.218E+02 0.212E+02 0.563E+03 -.414E+01 0.531E-01 0.251E+01 -.635E-04 0.237E-03 0.984E-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 0.483E-04 -.281E-03 -.933E-04
0.515E+02 -.240E+02 -.116E+03 -.619E+02 0.362E+02 0.129E+03 0.104E+02 -.122E+02 -.126E+02 -.291E-03 -.185E-03 -.352E-03
0.108E+03 0.539E+01 0.458E+03 -.132E+03 -.710E+01 -.458E+03 0.240E+02 0.172E+01 -.248E+00 0.236E-04 -.116E-03 0.531E-03
0.874E+02 0.981E+02 -.340E+03 -.961E+02 -.108E+03 0.321E+03 0.868E+01 0.104E+02 0.190E+02 -.120E-03 -.481E-03 0.270E-03
-.378E+02 0.795E+02 0.863E+03 0.313E+02 -.109E+03 -.849E+03 0.656E+01 0.291E+02 -.144E+02 0.103E-03 -.190E-03 -.315E-03
-.616E+02 -.288E+02 0.706E+02 0.800E+02 0.384E+02 -.796E+02 -.184E+02 -.979E+01 0.891E+01 -.203E-03 -.218E-03 -.458E-03
-.857E+02 0.649E+01 0.448E+03 0.107E+03 -.906E+01 -.448E+03 -.211E+02 0.250E+01 -.701E-01 -.165E-04 -.116E-03 0.571E-03
0.356E+02 -.263E+02 -.617E+03 -.291E+02 0.132E+02 0.632E+03 -.643E+01 0.131E+02 -.151E+02 -.486E-04 0.251E-03 0.645E-03
0.167E+02 0.975E+02 0.709E+03 -.204E+02 -.121E+03 -.713E+03 0.369E+01 0.230E+02 0.437E+01 -.764E-04 -.192E-04 0.608E-03
0.635E+02 -.101E+02 -.913E+02 -.773E+02 0.747E+01 0.759E+02 0.133E+02 0.191E+01 0.166E+02 0.253E-03 -.917E-04 -.703E-03
0.167E+02 -.936E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.175E+01 -.212E+02 -.443E+01 -.739E-04 -.114E-03 0.524E-03
0.477E+02 -.912E+02 -.327E+03 -.526E+02 0.109E+03 0.343E+03 0.493E+01 -.176E+02 -.163E+02 -.258E-03 -.160E-03 -.410E-03
-.212E+02 0.979E+02 0.160E+03 0.280E+02 -.120E+03 -.151E+03 -.681E+01 0.217E+02 -.898E+01 -.509E-05 -.773E-04 -.100E-03
0.779E+02 0.882E+02 -.860E+03 -.811E+02 -.716E+02 0.891E+03 0.323E+01 -.167E+02 -.304E+02 0.115E-03 -.310E-03 0.597E-03
-.255E+02 -.453E+02 0.303E+03 0.320E+02 0.585E+02 -.314E+03 -.654E+01 -.132E+02 0.107E+02 -.821E-04 -.223E-03 0.143E-03
-.571E+02 0.111E+03 -.952E+03 0.607E+02 -.118E+03 0.974E+03 -.368E+01 0.711E+01 -.225E+02 0.526E-04 0.183E-03 0.807E-03
0.899E+02 -.467E+02 0.892E+03 -.116E+03 0.423E+02 -.913E+03 0.262E+02 0.445E+01 0.204E+02 0.241E-03 -.328E-03 0.204E-03
0.724E+02 -.458E+02 -.694E+02 -.878E+02 0.550E+02 0.787E+02 0.151E+02 -.901E+01 -.975E+01 -.158E-03 0.185E-03 -.440E-03
0.103E+03 -.281E+00 0.456E+03 -.127E+03 -.118E+01 -.455E+03 0.241E+02 0.151E+01 -.445E+00 0.593E-04 0.140E-03 0.565E-03
-.670E+02 -.146E+02 -.444E+03 0.849E+02 0.296E+01 0.432E+03 -.180E+02 0.117E+02 0.119E+02 0.246E-04 0.535E-03 0.348E-03
-.458E+02 0.851E+02 0.860E+03 0.399E+02 -.114E+03 -.845E+03 0.583E+01 0.288E+02 -.159E+02 0.154E-03 0.300E-03 -.430E-03
-.515E+02 -.411E+02 0.591E+02 0.661E+02 0.516E+02 -.700E+02 -.146E+02 -.104E+02 0.108E+02 -.234E-03 0.212E-03 -.185E-03
-.892E+02 0.391E+01 0.447E+03 0.111E+03 -.564E+01 -.447E+03 -.219E+02 0.170E+01 -.193E+00 -.209E-04 0.565E-04 0.613E-03
-.643E+02 0.775E+02 -.700E+03 0.849E+02 -.851E+02 0.717E+03 -.206E+02 0.762E+01 -.168E+02 -.563E-04 -.697E-04 0.494E-03
0.994E+01 0.949E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.224E+01 0.232E+02 0.247E+01 -.836E-04 0.289E-03 0.563E-03
0.483E+02 0.299E+02 -.143E+03 -.602E+02 -.333E+02 0.126E+03 0.122E+02 0.336E+01 0.172E+02 0.163E-03 0.141E-03 -.253E-03
0.183E+02 -.985E+02 0.647E+03 -.200E+02 0.120E+03 -.644E+03 0.163E+01 -.211E+02 -.377E+01 -.130E-03 0.153E-03 0.449E-03
0.579E+02 0.178E+02 -.404E+03 -.695E+02 -.173E+02 0.420E+03 0.116E+02 -.587E+00 -.163E+02 -.176E-03 0.158E-03 -.168E-03
-.355E+02 0.764E+02 0.131E+03 0.449E+02 -.955E+02 -.118E+03 -.934E+01 0.191E+02 -.132E+02 0.198E-04 0.109E-03 -.138E-03
-.412E+02 -.395E+02 0.345E+03 0.521E+02 0.500E+02 -.361E+03 -.109E+02 -.104E+02 0.159E+02 -.628E-04 0.568E-04 0.276E-03
-.107E+03 -.614E+02 -.948E+03 0.117E+03 0.686E+02 0.972E+03 -.104E+02 -.730E+01 -.242E+02 0.816E-04 0.136E-03 0.143E-02
0.684E+02 -.480E+02 0.909E+03 -.898E+02 0.413E+02 -.934E+03 0.214E+02 0.664E+01 0.249E+02 0.508E-05 -.239E-03 0.212E-04
0.528E+02 -.169E+02 -.116E+03 -.659E+02 0.306E+02 0.131E+03 0.132E+02 -.138E+02 -.144E+02 0.294E-03 -.208E-03 -.468E-03
0.599E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.108E+02 0.121E+02 0.101E-03 -.101E-03 0.706E-03
-.217E+02 0.111E+03 -.350E+03 0.118E+02 -.125E+03 0.331E+03 0.992E+01 0.145E+02 0.188E+02 0.293E-03 -.340E-03 -.156E-04
-.578E+02 0.823E+02 0.856E+03 0.545E+02 -.111E+03 -.840E+03 0.331E+01 0.289E+02 -.166E+02 0.246E-03 -.229E-03 -.153E-03
-.788E+02 -.454E+02 0.118E+03 0.969E+02 0.569E+02 -.131E+03 -.180E+02 -.115E+02 0.136E+02 0.106E-03 -.185E-03 -.435E-03
-.328E+02 0.437E+02 0.345E+03 0.399E+02 -.561E+02 -.329E+03 -.715E+01 0.124E+02 -.156E+02 -.189E-04 -.112E-03 0.418E-03
-.811E+02 -.105E+03 -.494E+03 0.911E+02 0.128E+03 0.488E+03 -.995E+01 -.235E+02 0.609E+01 -.172E-03 -.147E-03 0.510E-03
0.701E-01 0.701E+02 0.696E+03 0.356E+00 -.869E+02 -.700E+03 -.376E+00 0.168E+02 0.367E+01 0.813E-04 -.105E-03 0.568E-03
0.723E+01 0.629E+02 -.127E+03 -.115E+02 -.792E+02 0.113E+03 0.541E+01 0.159E+02 0.124E+02 -.275E-03 -.249E-03 -.128E-03
0.543E+01 -.823E+02 0.643E+03 -.825E+01 0.102E+03 -.638E+03 0.278E+01 -.197E+02 -.488E+01 0.392E-04 -.171E-03 0.673E-03
-.934E+01 -.144E+03 -.317E+03 0.193E+01 0.165E+03 0.331E+03 0.742E+01 -.212E+02 -.137E+02 0.342E-03 -.425E-04 -.331E-03
-.313E+02 0.592E+02 0.147E+03 0.365E+02 -.743E+02 -.135E+03 -.526E+01 0.152E+02 -.118E+02 -.161E-04 -.485E-04 0.618E-04
0.118E+02 0.212E+03 -.910E+03 -.174E+02 -.236E+03 0.926E+03 0.570E+01 0.238E+02 -.158E+02 -.485E-04 -.380E-03 0.786E-03
-.146E+02 -.615E+02 0.291E+03 0.180E+02 0.778E+02 -.300E+03 -.333E+01 -.163E+02 0.906E+01 0.882E-04 -.177E-03 0.137E-03
0.759E+02 0.118E+03 -.100E+04 -.889E+02 -.121E+03 0.103E+04 0.129E+02 0.242E+01 -.299E+02 0.119E-03 -.421E-03 0.114E-02
0.704E+02 -.468E+02 0.905E+03 -.926E+02 0.409E+02 -.929E+03 0.222E+02 0.589E+01 0.240E+02 -.797E-04 -.363E-03 0.261E-03
0.465E+02 -.593E+02 -.110E+03 -.577E+02 0.715E+02 0.125E+03 0.109E+02 -.121E+02 -.154E+02 0.322E-03 0.200E-03 -.619E-03
0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.140E+02 0.731E-04 0.101E-03 0.772E-03
-.320E+02 0.269E+01 -.494E+03 0.358E+02 -.178E+02 0.483E+03 -.371E+01 0.151E+02 0.105E+02 -.111E-03 0.361E-03 0.594E-03
-.554E+02 0.821E+02 0.857E+03 0.510E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.166E+02 0.152E-03 0.304E-03 -.171E-03
-.603E+02 -.363E+02 0.810E+02 0.754E+02 0.483E+02 -.940E+02 -.151E+02 -.119E+02 0.130E+02 0.460E-04 0.175E-03 -.109E-03
-.509E+02 0.348E+02 0.359E+03 0.615E+02 -.466E+02 -.346E+03 -.106E+02 0.118E+02 -.133E+02 0.162E-04 0.137E-03 0.482E-03
-.106E+03 0.593E+02 -.651E+03 0.124E+03 -.674E+02 0.659E+03 -.178E+02 0.812E+01 -.780E+01 -.935E-04 -.205E-03 0.225E-03
0.457E+01 0.491E+02 0.702E+03 -.463E+01 -.641E+02 -.706E+03 0.119E+00 0.150E+02 0.388E+01 0.948E-04 0.368E-03 0.454E-03
0.436E+02 0.622E+02 -.179E+03 -.573E+02 -.765E+02 0.163E+03 0.131E+02 0.148E+02 0.173E+02 -.467E-04 0.256E-03 -.418E-03
0.111E+01 -.922E+02 0.655E+03 -.328E+01 0.113E+03 -.651E+03 0.212E+01 -.205E+02 -.389E+01 0.696E-04 0.165E-03 0.542E-03
0.252E+02 0.176E+02 -.389E+03 -.355E+02 -.112E+02 0.401E+03 0.104E+02 -.642E+01 -.122E+02 0.174E-03 0.418E-04 -.145E-03
-.362E+02 0.226E+02 0.128E+03 0.460E+02 -.300E+02 -.113E+03 -.977E+01 0.743E+01 -.144E+02 -.653E-04 0.130E-03 0.307E-04
0.351E+02 -.874E+02 -.617E+03 -.448E+02 0.847E+02 0.594E+03 0.981E+01 0.269E+01 0.232E+02 0.238E-03 0.513E-03 0.124E-02
-.231E+02 -.528E+02 0.302E+03 0.287E+02 0.659E+02 -.313E+03 -.563E+01 -.131E+02 0.114E+02 0.750E-04 0.105E-03 0.266E-03
0.904E+02 -.150E+03 -.843E+03 -.100E+03 0.163E+03 0.858E+03 0.101E+02 -.130E+02 -.148E+02 -.194E-03 0.584E-03 0.147E-02
0.837E+01 0.103E+03 -.956E+03 -.594E+01 -.109E+03 0.977E+03 -.238E+01 0.589E+01 -.203E+02 0.427E-04 0.129E-04 0.138E-02
0.509E+01 0.765E+01 -.482E+03 -.267E+02 0.148E+02 0.474E+03 0.215E+02 -.225E+02 0.779E+01 0.265E-03 -.333E-03 0.452E-03
-.782E+02 -.164E+03 -.949E+03 0.104E+03 0.157E+03 0.976E+03 -.263E+02 0.746E+01 -.275E+02 -.339E-03 -.341E-03 0.480E-03
-.921E+02 0.895E+01 -.923E+03 0.114E+03 0.220E+02 0.933E+03 -.222E+02 -.309E+02 -.989E+01 -.324E-03 0.555E-04 0.173E-02
0.949E+02 -.159E+03 -.730E+03 -.105E+03 0.186E+03 0.707E+03 0.103E+02 -.272E+02 0.226E+02 0.500E-04 0.219E-03 0.138E-02
-.585E+02 -.342E+01 -.929E+03 0.350E+02 0.135E+01 0.958E+03 0.232E+02 0.239E+01 -.290E+02 -.220E-04 0.980E-04 0.112E-02
0.148E+03 -.756E+02 -.759E+03 -.185E+03 0.679E+02 0.786E+03 0.365E+02 0.810E+01 -.270E+02 -.756E-03 0.549E-04 0.972E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.533E+00 -.601E-05 -.590E-04 -.261E-04
-.436E+02 -.176E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.198E-04 -.468E-04 -.605E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.188E-04 -.759E-05 -.373E-05
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.157E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.885E-05 0.419E-04 -.115E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.588E-05 -.328E-04 -.568E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.997E-05 -.645E-04 0.106E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.111E-04 0.809E-05 0.202E-04
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.926E-05 0.483E-04 -.434E-04
-.331E+02 0.390E+02 -.272E+02 0.389E+02 -.420E+02 0.227E+02 -.572E+01 0.301E+01 0.439E+01 0.932E-05 -.433E-04 0.215E-04
0.447E+02 0.550E+02 -.968E+02 -.505E+02 -.597E+02 0.935E+02 0.578E+01 0.468E+01 0.325E+01 -.330E-04 -.751E-04 0.381E-04
0.466E+02 -.770E+02 -.147E+03 -.515E+02 0.837E+02 0.146E+03 0.490E+01 -.671E+01 0.427E+00 -.665E-04 -.590E-04 0.945E-04
-.240E+02 0.753E+02 -.163E+03 0.264E+02 -.830E+02 0.163E+03 -.235E+01 0.778E+01 -.505E+00 0.909E-05 -.180E-04 0.256E-03
0.348E+02 0.162E+01 -.196E+03 -.392E+02 -.468E+01 0.203E+03 0.457E+01 0.307E+01 -.617E+01 -.436E-04 -.113E-04 0.351E-03
-.916E+02 -.655E+01 -.154E+03 0.995E+02 0.733E+01 0.154E+03 -.811E+01 -.700E+00 -.398E+00 -.220E-04 0.122E-04 0.137E-03
-.616E+02 -.153E+02 -.144E+03 0.696E+02 0.147E+02 0.147E+03 -.799E+01 0.544E+00 -.206E+01 -.182E-03 0.130E-04 0.861E-04
0.246E+02 -.498E+02 -.755E+02 -.253E+02 0.517E+02 0.689E+02 0.442E+00 -.196E+01 0.744E+01 -.876E-04 0.282E-04 0.303E-03
-----------------------------------------------------------------------------------------------
-.134E+03 -.551E+02 0.960E+02 0.711E-13 0.853E-13 0.213E-12 0.134E+03 0.551E+02 -.960E+02 -.316E-03 -.406E-03 0.280E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.024976 0.104111 0.048899
3.62532 1.19678 7.19420 -0.073054 -0.051749 -0.083462
2.92742 0.84822 14.24867 -0.017118 0.004808 -0.044479
0.96230 3.86229 3.50492 -0.005594 -0.034509 -0.029192
0.89405 3.71081 10.83523 -0.157803 0.493692 -0.667205
3.40850 3.60253 5.35461 -0.014743 0.020311 -0.087220
3.34440 3.36362 12.55909 0.081402 0.054342 0.071573
1.23929 6.13935 8.94711 -0.103774 -0.189219 0.220202
3.68274 6.07182 7.18273 -0.027232 -0.001023 0.033894
3.26845 5.75103 14.49403 0.049451 -0.040965 0.020340
1.08982 8.71998 3.43246 -0.000921 -0.011561 -0.044580
0.84398 8.52481 10.85858 0.447519 -0.315890 -0.017427
3.48793 8.48349 5.35145 -0.014528 -0.033513 -0.092556
3.36748 8.15726 12.63636 0.030028 -0.013484 -0.001132
6.07189 1.67656 9.05853 0.022398 -0.042763 -0.217133
8.45604 0.95268 7.21879 0.068741 -0.032284 -0.116376
7.91856 1.20415 14.46071 0.074580 -0.011375 -0.009534
5.79779 3.58460 3.47826 0.035595 -0.017873 -0.021627
5.83046 4.12716 10.79817 -0.261533 0.860737 -0.197693
8.23616 3.37556 5.37470 0.018246 0.060901 -0.091635
8.15789 3.45017 12.55699 0.021491 0.034604 0.034850
6.14379 6.60354 9.02142 -0.061655 -0.085726 0.107411
8.51838 5.88055 7.14556 0.060010 0.022509 0.021700
7.99614 6.39846 15.23671 -0.011582 -0.075008 -0.048033
5.86898 8.46188 3.45629 0.038094 -0.001564 -0.002766
5.73321 9.00119 10.85066 0.387714 -0.666038 0.611304
8.33456 8.27454 5.30321 0.004561 0.003005 -0.115985
8.19032 8.35112 12.76324 0.023184 0.101476 -0.043076
9.41186 3.77927 15.25004 0.045235 -0.056195 -0.052668
5.26580 2.09563 15.19747 0.011440 -0.018100 -0.030456
5.58615 4.96178 16.30750 0.288192 -0.034109 -0.167702
0.68013 0.15666 2.41968 -0.010175 -0.017341 0.019811
0.77674 0.28839 10.27115 -0.088448 -0.039394 0.033060
2.92021 2.35439 6.28671 0.005128 0.004222 0.039737
2.92284 1.80422 12.91768 -0.027475 0.057019 -0.017190
1.48725 2.62644 2.51923 0.005698 0.039261 0.012474
1.50449 2.70336 9.72062 -0.027639 -0.175917 -0.082908
4.05737 4.77897 6.27447 0.024067 -0.072390 -0.006714
3.47795 4.24912 13.92981 0.034836 -0.034372 0.063518
4.51547 3.01862 4.31122 0.029254 -0.022332 0.013873
4.35234 3.66185 11.25916 -0.480215 -0.689316 1.174953
2.15280 4.25210 4.55288 -0.037248 0.019832 0.021698
1.91861 3.96520 12.02816 0.006146 0.008710 0.020469
2.58763 0.69299 8.34567 0.018039 -0.005121 -0.008426
1.44832 0.69465 14.91360 -0.009298 -0.037408 -0.032124
0.11914 1.41836 7.87318 -0.028685 0.022180 -0.011674
8.72734 2.26239 15.43552 -0.045367 0.017781 0.010375
0.47749 5.07869 2.56876 -0.005324 -0.015732 0.026379
0.67346 5.14452 10.10211 -0.274273 0.154830 -0.452491
2.98699 7.24018 6.28258 -0.013407 0.048555 -0.006449
3.76122 6.70733 13.25272 -0.042357 0.046262 0.024774
1.59822 7.43957 2.49717 0.003167 0.001409 0.021711
1.38621 7.59228 9.65365 -0.055500 0.123235 -0.028219
4.09230 9.67716 6.28416 0.020094 -0.023732 0.027044
3.65342 9.20146 13.84802 -0.034293 -0.065528 -0.005504
4.62673 7.89546 4.34654 0.012128 0.003977 0.032555
4.26854 8.48829 11.32903 0.219934 -0.025021 -0.111038
2.25809 9.11915 4.50065 -0.016473 0.026388 0.033263
1.81556 8.37048 12.16695 0.009963 0.000093 0.027095
2.68258 5.63446 8.39551 0.063341 0.018756 -0.067395
0.26254 6.26723 7.65904 -0.014170 0.058762 -0.079792
9.01451 5.24952 15.92215 0.068323 -0.065851 0.047579
5.41966 9.63397 2.44706 0.011300 -0.015677 0.013014
5.59094 0.79048 10.34187 0.075776 -0.056673 0.252769
7.94797 1.90773 6.00750 -0.025273 0.021429 0.044845
7.64436 1.96715 13.03381 -0.006514 0.030263 0.010231
6.32127 2.31611 2.53522 -0.017009 0.023123 0.010656
6.40232 3.17232 9.60885 0.083011 -0.056559 0.197440
8.54868 4.34355 6.64167 -0.013279 -0.088793 -0.031825
8.99162 4.18272 13.72450 0.025538 0.011243 0.023661
9.48451 3.21744 4.35364 0.049619 -0.033739 0.003704
9.20524 3.18990 11.41077 1.095549 -0.324541 -1.752577
6.96219 3.95791 4.55639 -0.039880 0.012412 0.017369
6.86604 4.25431 12.05117 0.008893 -0.011134 -0.002561
7.37668 0.95853 8.42851 -0.090212 0.026333 0.085003
6.49535 0.97515 15.25496 0.053369 -0.110691 -0.014022
4.93530 1.82047 7.91530 0.075565 0.015740 0.091331
3.81568 1.44246 15.49763 -0.067850 0.037660 -0.000342
5.38295 4.77343 2.47535 -0.004993 -0.003657 -0.004414
5.71103 5.65066 10.26152 -0.202894 0.063207 -0.341808
8.03299 6.78748 5.88898 -0.032846 0.039677 0.004751
8.20452 7.01503 13.71721 0.057289 -0.011274 -0.097684
6.36138 7.17899 2.51733 0.011561 0.020115 0.014369
6.30128 8.10329 9.62575 -0.004163 0.128767 -0.040881
8.65088 9.21306 6.59520 0.011206 -0.021482 0.024314
8.62112 9.54809 13.91935 0.051317 -0.026076 -0.030774
9.58184 8.14126 4.28272 0.059534 -0.026436 0.018668
9.10970 8.08260 11.38462 -0.705161 0.489634 1.676595
7.06457 8.87128 4.48811 -0.054391 0.041432 0.001047
6.74270 8.83825 12.16619 -0.007763 -0.026931 -0.022688
7.54638 6.06967 8.42733 -0.025758 -0.007009 -0.000891
6.58149 5.59904 15.17798 0.071788 -0.029765 -0.297152
5.05150 6.64868 7.82851 0.009669 0.023054 -0.042041
4.18025 5.73318 15.88725 0.128126 -0.063768 0.070480
5.47916 3.33709 16.20016 0.054705 0.006870 -0.089224
5.26288 2.58707 13.62256 -0.098755 -0.032386 -0.085905
8.08662 7.58095 16.36467 -0.056712 -0.057886 0.038082
1.19342 3.56554 15.75680 0.002156 -0.002961 -0.011101
1.77852 6.32817 14.83028 0.146954 -0.053831 0.031989
6.30079 5.15034 17.79371 -0.255187 0.323652 -0.159414
3.95167 6.14183 18.49768 -0.363878 0.371374 -0.121567
0.98784 1.10046 2.51593 0.003536 -0.014484 -0.014119
1.92887 2.91052 1.70251 0.007706 -0.014856 -0.006797
0.91756 5.97300 2.56970 0.010121 0.009089 -0.012044
2.02938 7.68826 1.66312 0.000559 -0.016547 0.004107
5.75480 0.82636 2.53414 0.003882 -0.012916 -0.028605
6.69750 2.58163 1.68004 0.000187 -0.010806 0.000749
5.75744 5.69562 2.54052 0.013306 0.015948 -0.012058
6.75099 7.43171 1.66419 0.004681 -0.020378 0.004064
5.99359 2.19759 13.09255 0.004839 -0.011478 -0.045272
0.76490 0.13139 14.49889 -0.010830 0.010420 0.013875
7.50405 8.35366 16.28460 0.000729 0.008407 -0.025238
1.45501 2.62259 15.80327 0.011965 0.016814 0.005396
1.25868 5.94843 15.56108 0.099196 0.004326 0.122978
7.27410 5.23394 17.80444 -0.188119 0.083043 -0.105549
4.90047 6.09063 18.71436 -0.024604 -0.005958 0.073280
3.93763 6.39355 17.53890 -0.240655 -0.054702 0.813101
-----------------------------------------------------------------------------------
total drift: 0.036142 0.066076 0.048216
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.6343424252 eV
energy without entropy= -846.6459382887 energy(sigma->0) = -846.63820771
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.988 0.505 2.124
4 0.627 0.982 0.503 2.113
5 0.625 0.999 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.605 0.927 0.474 2.005
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.962 0.487 2.070
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.117
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.519 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.948 0.472 2.040
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.438 1.937
29 0.624 0.958 0.475 2.056
30 0.629 0.984 0.501 2.115
31 0.619 0.951 0.475 2.045
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 1.236 2.978 0.006 4.220
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 4.234
39 1.235 3.004 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.233 2.979 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.008 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.985 0.006 4.226
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 4.238
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 2.991 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.949 0.006 4.197
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.240 2.957 0.007 4.204
77 1.231 3.005 0.005 4.241
78 1.244 2.972 0.008 4.224
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.977 0.005 4.211
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.239 2.959 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.239 2.989 0.006 4.235
93 1.231 3.007 0.005 4.242
94 1.235 2.971 0.005 4.212
95 1.234 2.997 0.005 4.236
96 1.245 2.985 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.958 0.011 4.214
99 1.242 2.962 0.010 4.215
100 1.241 2.955 0.010 4.207
101 1.250 2.935 0.015 4.200
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 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.150 0.006 0.000 0.156
116 0.155 0.006 0.000 0.161
117 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 108.12 239.33 16.12 363.56
total amount of memory used by VASP MPI-rank0 426159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12093. 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): 1073.878
User time (sec): 889.570
System time (sec): 184.308
Elapsed time (sec): 1074.076
Maximum memory used (kb): 943508.
Average memory used (kb): N/A
Minor page faults: 300946
Major page faults: 0
Voluntary context switches: 21484