./iterations/neb0_image04_iter14_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 23:57:36
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
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 0.347 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 0.328 0.592 0.617- 39 1.62 51 1.65 99 1.65 94 1.69
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.840 0.539- 57 1.62 51 1.62 55 1.63 59 1.63
15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 0.536- 72 1.58 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 0.818 0.657 0.651- 92 1.64 97 1.64 82 1.66 62 1.68
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.840 0.856 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.68
30 0.543 0.214 0.650- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.574 0.510 0.702- 92 1.65 95 1.66 100 1.72 94 1.82
32 0.070 0.016 0.103- 102 1.00 11 1.61
33 0.080 0.030 0.438- 12 1.62 1 1.63
34 0.300 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.187 0.552- 3 1.64 7 1.65
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.357 0.438 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 0.196 0.407 0.514- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.152 0.071 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 17 1.65 29 1.68
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.377 0.687 0.563- 14 1.62 10 1.65
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.63
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 14 1.62 26 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.865 0.520- 12 1.63 14 1.63
60 0.275 0.578 0.358- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.924 0.538 0.679- 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 0.200 0.556- 21 1.64 17 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.921 0.428 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.58 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.704 0.436 0.515- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.149 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 0.835 0.718 0.585- 28 1.64 24 1.66
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.594- 17 1.66 28 1.72
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.670 0.578 0.651- 24 1.64 31 1.65
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.418 0.596 0.679- 10 1.69 31 1.82
95 0.566 0.341 0.694- 30 1.62 31 1.66
96 0.542 0.269 0.583- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.169 0.645 0.627- 114 0.98 10 1.65
100 0.670 0.498 0.763- 115 0.98 31 1.72
101 0.415 0.654 0.784- 116 0.93 117 1.05
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.227 0.560- 96 0.98
111 0.082 0.014 0.619- 45 0.98
112 0.768 0.857 0.695- 97 0.97
113 0.149 0.270 0.675- 98 0.98
114 0.120 0.613 0.661- 99 0.98
115 0.766 0.525 0.769- 100 0.98
116 0.490 0.612 0.801- 101 0.93
117 0.378 0.677 0.743- 101 1.05
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
0.302890750 0.088290840 0.608864440
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343377310 0.347016490 0.536398860
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.327896000 0.592169150 0.617461480
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.343821880 0.839520100 0.538982110
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813977150 0.121462440 0.616684610
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836482540 0.352866220 0.535883420
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.818414290 0.656590770 0.651056410
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839557160 0.855680810 0.544642280
0.965008440 0.386950790 0.650749280
0.543294860 0.214326700 0.649622800
0.573828490 0.509657190 0.701954730
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.301925360 0.186790360 0.552247800
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357166440 0.437881000 0.594946430
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196348690 0.406758640 0.513640640
0.265553040 0.071117070 0.356231120
0.151514400 0.071236870 0.637472240
0.012226590 0.145558030 0.336063180
0.896598030 0.230138710 0.658255700
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.377205570 0.687258700 0.563097800
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375398980 0.944220260 0.591484830
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.184959170 0.864693890 0.519608160
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924353190 0.538346910 0.679018700
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.783976150 0.200342060 0.556008950
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920843740 0.428182210 0.585872680
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704066370 0.435815130 0.514502260
0.757023620 0.098367930 0.359767150
0.668220880 0.097236220 0.650904800
0.506479600 0.186823210 0.337860890
0.392932760 0.149486520 0.662293200
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.834748880 0.718429910 0.585328140
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886378460 0.977966610 0.593572040
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691387520 0.906775230 0.519202560
0.774439330 0.622893030 0.359716800
0.670035050 0.578007380 0.651494520
0.518404930 0.682313640 0.334156250
0.418020840 0.596377700 0.679224980
0.565775980 0.340679800 0.693742670
0.541666000 0.268676570 0.582927760
0.828968850 0.779145270 0.698763750
0.121222030 0.366158070 0.673358100
0.168955190 0.645126400 0.626865160
0.670017110 0.498290180 0.763299060
0.415151000 0.654125240 0.783535280
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
0.614908710 0.227451320 0.559781270
0.081834290 0.014267840 0.619154140
0.767745320 0.857242960 0.694749700
0.148698290 0.269504120 0.674935160
0.120283620 0.612840790 0.660676440
0.766087300 0.525248170 0.769350160
0.489617670 0.612017510 0.801062790
0.377802600 0.677434310 0.742830560
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
0.30289075 0.08829084 0.60886444
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34337731 0.34701649 0.53639886
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.32789600 0.59216915 0.61746148
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34382188 0.83952010 0.53898211
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81397715 0.12146244 0.61668461
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83648254 0.35286622 0.53588342
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81841429 0.65659077 0.65105641
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83955716 0.85568081 0.54464228
0.96500844 0.38695079 0.65074928
0.54329486 0.21432670 0.64962280
0.57382849 0.50965719 0.70195473
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30192536 0.18679036 0.55224780
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35716644 0.43788100 0.59494643
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19634869 0.40675864 0.51364064
0.26555304 0.07111707 0.35623112
0.15151440 0.07123687 0.63747224
0.01222659 0.14555803 0.33606318
0.89659803 0.23013871 0.65825570
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37720557 0.68725870 0.56309780
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37539898 0.94422026 0.59148483
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18495917 0.86469389 0.51960816
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92435319 0.53834691 0.67901870
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78397615 0.20034206 0.55600895
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92084374 0.42818221 0.58587268
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70406637 0.43581513 0.51450226
0.75702362 0.09836793 0.35976715
0.66822088 0.09723622 0.65090480
0.50647960 0.18682321 0.33786089
0.39293276 0.14948652 0.66229320
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83474888 0.71842991 0.58532814
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88637846 0.97796661 0.59357204
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69138752 0.90677523 0.51920256
0.77443933 0.62289303 0.35971680
0.67003505 0.57800738 0.65149452
0.51840493 0.68231364 0.33415625
0.41802084 0.59637770 0.67922498
0.56577598 0.34067980 0.69374267
0.54166600 0.26867657 0.58292776
0.82896885 0.77914527 0.69876375
0.12122203 0.36615807 0.67335810
0.16895519 0.64512640 0.62686516
0.67001711 0.49829018 0.76329906
0.41515100 0.65412524 0.78353528
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
0.61490871 0.22745132 0.55978127
0.08183429 0.01426784 0.61915414
0.76774532 0.85724296 0.69474970
0.14869829 0.26950412 0.67493516
0.12028362 0.61284079 0.66067644
0.76608730 0.52524817 0.76935016
0.48961767 0.61201751 0.80106279
0.37780260 0.67743431 0.74283056
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.95146439 0.86033420 14.26428126
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34597839 3.38143972 12.56658084
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.19512355 5.77028569 14.46568997
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35031042 8.18055250 12.62710040
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.93165382 1.18356888 14.44748970
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15095354 3.43844136 12.55450528
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.97489073 6.39803057 15.25274124
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18091363 8.33802763 12.75970505
9.40335104 3.77057232 15.24554589
5.29403897 2.08846795 15.21915508
5.59156843 4.96626275 16.44517079
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94205732 1.82014504 12.93788474
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48034408 4.26685259 13.93821458
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91328447 3.96358635 12.03340855
2.58763380 0.69298749 8.34566869
1.47640480 0.69415486 14.93449565
0.11913981 1.41836402 7.87318064
8.73673812 2.24254523 15.42140390
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.67561178 6.69686870 13.19207507
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65800779 9.20078436 13.85711732
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80230134 8.42585397 12.17321370
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.00719328 5.24582456 15.90783282
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.63931448 1.95219714 13.02599976
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97299607 4.17234447 13.72563767
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86064801 4.24672209 12.05359431
7.37668040 0.95852859 8.42850966
6.51135809 0.94750084 15.24918936
4.93529930 1.82046514 7.91529682
3.82886255 1.45664449 15.51599316
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.13406021 7.00061094 13.71288036
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63715536 9.52961960 13.90601581
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73710124 8.83590801 12.16371143
7.54638465 6.06966901 8.42733008
6.52903594 5.63228887 15.26300514
5.05150353 6.64868245 7.82850569
4.07332883 5.81129515 15.91266548
5.51310220 3.31969299 16.25278128
5.27816684 2.61807047 13.65664502
8.07773774 7.59224084 16.37041353
1.18122625 3.56796140 15.77521809
1.64635344 6.28631808 14.68599637
6.52886113 4.85549897 17.88232612
4.04536419 6.37400566 18.35641381
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
5.99186724 2.21635845 13.11437646
0.79741951 0.13903040 14.50534506
7.48115608 8.35324972 16.27637365
1.44896372 2.62613439 15.81216495
1.17208208 5.97171677 15.47811622
7.46499980 5.11818625 18.02408936
4.77099125 5.96369446 18.76704270
3.68142943 6.60113670 17.40279665
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1354
Maximum index for augmentation-charges 1360 (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) : 0.4227972E+04 (-0.2385602E+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 = 45930.44764369
-Hartree energ DENC = -76048.83445284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.34842079
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02700126
eigenvalues EBANDS = -1926.07614410
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.97238521 eV
energy without entropy = 4227.94538395 energy(sigma->0) = 4227.96338479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4656192E+04 (-0.4561284E+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 = 45930.44764369
-Hartree energ DENC = -76048.83445284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.34842079
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00672222
eigenvalues EBANDS = -6582.24750850
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.21925823 eV
energy without entropy = -428.22598044 energy(sigma->0) = -428.22149897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5131681E+03 (-0.5108994E+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 = 45930.44764369
-Hartree energ DENC = -76048.83445284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.34842079
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02459988
eigenvalues EBANDS = -7095.43349365
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.38736572 eV
energy without entropy = -941.41196560 energy(sigma->0) = -941.39556568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1231290E+02 (-0.1226523E+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 = 45930.44764369
-Hartree energ DENC = -76048.83445284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.34842079
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02494157
eigenvalues EBANDS = -7107.74673214
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.70026253 eV
energy without entropy = -953.72520409 energy(sigma->0) = -953.70857638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4057144E+00 (-0.4051437E+00)
number of electron 560.0000006 magnetization
augmentation part 51.9045321 magnetization
Broyden mixing:
rms(total) = 0.81042E+01 rms(broyden)= 0.80986E+01
rms(prec ) = 0.84176E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.44764369
-Hartree energ DENC = -76048.83445284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.34842079
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02479414
eigenvalues EBANDS = -7108.15229913
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.10597694 eV
energy without entropy = -954.13077108 energy(sigma->0) = -954.11424165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1083850E+03 (-0.4724571E+02)
number of electron 560.0000008 magnetization
augmentation part 42.2270343 magnetization
Broyden mixing:
rms(total) = 0.37494E+01 rms(broyden)= 0.37471E+01
rms(prec ) = 0.37822E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1301
1.1301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.44764369
-Hartree energ DENC = -77357.01515054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.27596984
PAW double counting = 45757.92303901 -45361.28206785
entropy T*S EENTRO = 0.01833602
eigenvalues EBANDS = -5751.80594614
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.72100498 eV
energy without entropy = -845.73934100 energy(sigma->0) = -845.72711698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4379011E+00 (-0.1446229E+01)
number of electron 560.0000009 magnetization
augmentation part 41.5588315 magnetization
Broyden mixing:
rms(total) = 0.14591E+01 rms(broyden)= 0.14588E+01
rms(prec ) = 0.14872E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
1.2744 1.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.44764369
-Hartree energ DENC = -77564.22028879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.15930686
PAW double counting = 65143.77145805 -64746.76439790
entropy T*S EENTRO = 0.01333405
eigenvalues EBANDS = -5555.40733086
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.28310390 eV
energy without entropy = -845.29643795 energy(sigma->0) = -845.28754859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3225213E+00 (-0.9803366E-01)
number of electron 560.0000009 magnetization
augmentation part 41.7678203 magnetization
Broyden mixing:
rms(total) = 0.59718E+00 rms(broyden)= 0.59716E+00
rms(prec ) = 0.61451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5567
1.0852 1.0852 2.4997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.44764369
-Hartree energ DENC = -77663.23496865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.06116134
PAW double counting = 75026.51446605 -74629.57231426
entropy T*S EENTRO = 0.01327774
eigenvalues EBANDS = -5459.90701952
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.96058261 eV
energy without entropy = -844.97386035 energy(sigma->0) = -844.96500852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4229078E-01 (-0.4211764E-01)
number of electron 560.0000009 magnetization
augmentation part 41.6916615 magnetization
Broyden mixing:
rms(total) = 0.85744E-01 rms(broyden)= 0.85699E-01
rms(prec ) = 0.96552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4827
2.5198 1.3504 1.0303 1.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.44764369
-Hartree energ DENC = -77790.42018288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.92631663
PAW double counting = 82806.82160425 -82410.45615491
entropy T*S EENTRO = 0.01304469
eigenvalues EBANDS = -5337.96773428
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.91829183 eV
energy without entropy = -844.93133651 energy(sigma->0) = -844.92264006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.3914350E-02 (-0.6708571E-02)
number of electron 560.0000009 magnetization
augmentation part 41.6537936 magnetization
Broyden mixing:
rms(total) = 0.59932E-01 rms(broyden)= 0.59905E-01
rms(prec ) = 0.68552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3765
2.5557 1.6039 1.0158 1.0158 0.6913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.44764369
-Hartree energ DENC = -77813.76111862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.44465660
PAW double counting = 82410.77512877 -82014.37325449
entropy T*S EENTRO = 0.01299236
eigenvalues EBANDS = -5315.18542548
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.92220618 eV
energy without entropy = -844.93519853 energy(sigma->0) = -844.92653696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1749619E-02 (-0.6373613E-03)
number of electron 560.0000009 magnetization
augmentation part 41.6649988 magnetization
Broyden mixing:
rms(total) = 0.33339E-01 rms(broyden)= 0.33336E-01
rms(prec ) = 0.42682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
2.5115 2.2763 1.0170 1.0170 1.0137 1.0137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.44764369
-Hartree energ DENC = -77826.28425973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.57715300
PAW double counting = 82198.88984590 -81802.40666024
entropy T*S EENTRO = 0.01304498
eigenvalues EBANDS = -5302.87439514
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.92045656 eV
energy without entropy = -844.93350154 energy(sigma->0) = -844.92480488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1400438E-02 (-0.6751203E-03)
number of electron 560.0000009 magnetization
augmentation part 41.6654695 magnetization
Broyden mixing:
rms(total) = 0.11544E-01 rms(broyden)= 0.11532E-01
rms(prec ) = 0.21194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
2.9494 2.5113 1.1476 1.1476 0.9252 0.9168 0.9168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.44764369
-Hartree energ DENC = -77845.55241950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.73327246
PAW double counting = 81858.52462154 -81461.96892970
entropy T*S EENTRO = 0.01315496
eigenvalues EBANDS = -5283.83357057
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.91905612 eV
energy without entropy = -844.93221108 energy(sigma->0) = -844.92344111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1365493E-02 (-0.4312528E-03)
number of electron 560.0000009 magnetization
augmentation part 41.6700962 magnetization
Broyden mixing:
rms(total) = 0.13350E-01 rms(broyden)= 0.13344E-01
rms(prec ) = 0.17822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4961
3.0970 2.5430 1.1418 1.1418 1.1501 1.1501 0.8725 0.8725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.44764369
-Hartree energ DENC = -77859.56191828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.81309839
PAW double counting = 81769.01215315 -81372.41141391
entropy T*S EENTRO = 0.01320751
eigenvalues EBANDS = -5269.95036315
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.92042161 eV
energy without entropy = -844.93362913 energy(sigma->0) = -844.92482412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3124483E-02 (-0.2688934E-03)
number of electron 560.0000009 magnetization
augmentation part 41.6684252 magnetization
Broyden mixing:
rms(total) = 0.93077E-02 rms(broyden)= 0.92993E-02
rms(prec ) = 0.12463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5974
3.4350 2.4061 2.2650 1.1613 1.1613 1.0171 0.9353 0.9979 0.9979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.44764369
-Hartree energ DENC = -77867.87860650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84553347
PAW double counting = 81814.08533546 -81417.48656084
entropy T*S EENTRO = 0.01322754
eigenvalues EBANDS = -5261.66728990
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.92354610 eV
energy without entropy = -844.93677364 energy(sigma->0) = -844.92795528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.4593486E-02 (-0.1313039E-03)
number of electron 560.0000009 magnetization
augmentation part 41.6676042 magnetization
Broyden mixing:
rms(total) = 0.41070E-02 rms(broyden)= 0.41006E-02
rms(prec ) = 0.58187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7179
4.8310 2.7782 2.4690 1.0725 1.0725 1.1023 1.1023 0.8954 0.9281 0.9281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.44764369
-Hartree energ DENC = -77877.93561737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.87918399
PAW double counting = 81911.07761349 -81514.48342658
entropy T*S EENTRO = 0.01330317
eigenvalues EBANDS = -5251.64401096
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.92813958 eV
energy without entropy = -844.94144275 energy(sigma->0) = -844.93257397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2147814E-02 (-0.4464137E-04)
number of electron 560.0000009 magnetization
augmentation part 41.6659355 magnetization
Broyden mixing:
rms(total) = 0.37496E-02 rms(broyden)= 0.37482E-02
rms(prec ) = 0.44074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7162
5.3689 2.7981 2.4645 1.0236 1.0236 1.2565 1.0203 1.0203 1.0765 0.9592
0.8661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.44764369
-Hartree energ DENC = -77882.56403541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88879278
PAW double counting = 81921.20042183 -81524.61159813
entropy T*S EENTRO = 0.01331276
eigenvalues EBANDS = -5247.02199590
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.93028740 eV
energy without entropy = -844.94360016 energy(sigma->0) = -844.93472498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.9951469E-03 (-0.2227258E-04)
number of electron 560.0000009 magnetization
augmentation part 41.6660890 magnetization
Broyden mixing:
rms(total) = 0.26219E-02 rms(broyden)= 0.26201E-02
rms(prec ) = 0.30849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7217
5.6374 2.7886 2.4441 1.3825 1.3825 1.1486 1.0637 1.0637 0.8855 0.8855
0.9891 0.9891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.44764369
-Hartree energ DENC = -77883.69500625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88579626
PAW double counting = 81908.48780608 -81511.89932121
entropy T*S EENTRO = 0.01330844
eigenvalues EBANDS = -5245.88868055
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.93128254 eV
energy without entropy = -844.94459099 energy(sigma->0) = -844.93571869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.7627432E-03 (-0.3348274E-05)
number of electron 560.0000009 magnetization
augmentation part 41.6664330 magnetization
Broyden mixing:
rms(total) = 0.12230E-02 rms(broyden)= 0.12227E-02
rms(prec ) = 0.16096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8738
7.0210 3.2016 2.5293 2.4541 0.9683 0.9683 1.1623 1.1623 1.0620 1.0620
0.8722 0.9478 0.9478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.44764369
-Hartree energ DENC = -77884.32788583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88148947
PAW double counting = 81897.71931812 -81501.13161913
entropy T*S EENTRO = 0.01331244
eigenvalues EBANDS = -5245.25147504
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.93204529 eV
energy without entropy = -844.94535773 energy(sigma->0) = -844.93648277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.5632932E-03 (-0.3770410E-05)
number of electron 560.0000009 magnetization
augmentation part 41.6666474 magnetization
Broyden mixing:
rms(total) = 0.68413E-03 rms(broyden)= 0.68344E-03
rms(prec ) = 0.83010E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8667
7.2141 3.3376 2.5707 2.4723 1.2727 1.2727 0.9819 0.9819 1.0369 1.0369
0.8915 0.8915 1.0865 1.0865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.44764369
-Hartree energ DENC = -77885.03667569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.87911954
PAW double counting = 81892.88750168 -81496.30091037
entropy T*S EENTRO = 0.01331742
eigenvalues EBANDS = -5244.53977584
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.93260858 eV
energy without entropy = -844.94592600 energy(sigma->0) = -844.93704772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.1090805E-03 (-0.3100605E-05)
number of electron 560.0000009 magnetization
augmentation part 41.6664452 magnetization
Broyden mixing:
rms(total) = 0.66871E-03 rms(broyden)= 0.66758E-03
rms(prec ) = 0.74112E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8181
7.4423 3.4456 2.7714 2.4662 1.2165 1.2165 0.9775 0.9775 1.1400 1.1400
0.9385 0.9385 0.9522 0.8242 0.8242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.44764369
-Hartree energ DENC = -77885.11031616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88122476
PAW double counting = 81894.35724206 -81497.77007980
entropy T*S EENTRO = 0.01332072
eigenvalues EBANDS = -5244.46892392
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.93271766 eV
energy without entropy = -844.94603838 energy(sigma->0) = -844.93715790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.3757541E-04 (-0.3365782E-06)
number of electron 560.0000009 magnetization
augmentation part 41.6665946 magnetization
Broyden mixing:
rms(total) = 0.55611E-03 rms(broyden)= 0.55606E-03
rms(prec ) = 0.60244E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8024
7.4395 3.5440 2.7523 2.4221 1.3487 1.3094 1.3094 1.0532 1.0532 0.8681
0.9066 0.9066 1.0064 1.0064 0.9562 0.9562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.44764369
-Hartree energ DENC = -77885.13067121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88071357
PAW double counting = 81893.39866242 -81496.81062045
entropy T*S EENTRO = 0.01332160
eigenvalues EBANDS = -5244.44897585
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.93275524 eV
energy without entropy = -844.94607683 energy(sigma->0) = -844.93719577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2236139E-04 (-0.2030787E-06)
number of electron 560.0000009 magnetization
augmentation part 41.6666096 magnetization
Broyden mixing:
rms(total) = 0.24878E-03 rms(broyden)= 0.24862E-03
rms(prec ) = 0.28711E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9066
7.8524 4.6568 2.9310 2.5057 2.1978 0.9958 0.9958 0.9893 0.9893 1.2503
1.2503 1.0921 0.9943 0.9943 0.9845 0.8666 0.8666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.44764369
-Hartree energ DENC = -77885.13842119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88118434
PAW double counting = 81894.99981533 -81498.41138876
entropy T*S EENTRO = 0.01332270
eigenvalues EBANDS = -5244.44210470
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.93277760 eV
energy without entropy = -844.94610030 energy(sigma->0) = -844.93721850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1720966E-04 (-0.1549480E-06)
number of electron 560.0000009 magnetization
augmentation part 41.6665709 magnetization
Broyden mixing:
rms(total) = 0.93496E-04 rms(broyden)= 0.93313E-04
rms(prec ) = 0.11394E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8806
8.0723 4.5935 2.8806 2.5086 2.2671 1.0347 1.0347 0.9856 0.9856 1.2688
1.2688 1.2395 1.0545 1.0545 0.9776 0.8879 0.8879 0.8488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.44764369
-Hartree energ DENC = -77885.17737997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88200288
PAW double counting = 81895.29179766 -81498.70295821
entropy T*S EENTRO = 0.01332472
eigenvalues EBANDS = -5244.40439658
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.93279481 eV
energy without entropy = -844.94611952 energy(sigma->0) = -844.93723638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1523251E-05 (-0.5766527E-07)
number of electron 560.0000009 magnetization
augmentation part 41.6665709 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.44764369
-Hartree energ DENC = -77885.19435695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88212899
PAW double counting = 81895.54843424 -81498.95972736
entropy T*S EENTRO = 0.01332535
eigenvalues EBANDS = -5244.38741528
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.93279633 eV
energy without entropy = -844.94612168 energy(sigma->0) = -844.93723811
--------------------------------------------------------------------------------------------------------
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 -90.2602 2 -90.2726 3 -90.1619 4 -89.9638 5 -90.0154
6 -90.2128 7 -90.3299 8 -90.1498 9 -90.2178 10 -90.1219
11 -89.9380 12 -90.3669 13 -90.2008 14 -90.2347 15 -90.4059
16 -90.2527 17 -91.1126 18 -89.9771 19 -90.3295 20 -90.1837
21 -90.3963 22 -90.1965 23 -90.1488 24 -90.6194 25 -89.9573
26 -90.5062 27 -90.1787 28 -91.1342 29 -90.7461 30 -90.5406
31 -91.1626 32 -75.4604 33 -76.2477 34 -76.1338 35 -75.9656
36 -76.4745 37 -76.0726 38 -76.1275 39 -75.7432 40 -76.0618
41 -76.1847 42 -76.0703 43 -75.6982 44 -76.1579 45 -76.2723
46 -76.1597 47 -76.6693 48 -75.4883 49 -75.9423 50 -76.0872
51 -76.0283 52 -76.4466 53 -76.1733 54 -76.1420 55 -76.1610
56 -76.0505 57 -76.2570 58 -76.0510 59 -76.3062 60 -76.0895
61 -76.0461 62 -76.4899 63 -75.4889 64 -76.4430 65 -76.1161
66 -76.8576 67 -76.5241 68 -76.3748 69 -76.0991 70 -76.5369
71 -76.0725 72 -76.2988 73 -76.0558 74 -76.4823 75 -76.2322
76 -76.7212 77 -76.2527 78 -76.3008 79 -75.5145 80 -76.0538
81 -76.0746 82 -76.4786 83 -76.5108 84 -76.1871 85 -76.1409
86 -76.8659 87 -76.0500 88 -76.4642 89 -76.0390 90 -76.4113
91 -76.1435 92 -76.1181 93 -76.1554 94 -75.9666 95 -76.3385
96 -76.4009 97 -76.2841 98 -76.2884 99 -76.0066 100 -76.0267
101 -74.9358 102 -38.9483 103 -40.6890 104 -38.9854 105 -40.6490
106 -38.9604 107 -40.7320 108 -38.9904 109 -40.7176 110 -40.3745
111 -40.2902 112 -40.5413 113 -40.1562 114 -40.0579 115 -40.2402
116 -40.1027 117 -38.6935
E-fermi : -1.5699 XC(G=0): -6.1495 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.3581 2.00000
2 -21.8248 2.00000
3 -21.7585 2.00000
4 -21.6353 2.00000
5 -21.5984 2.00000
6 -21.5069 2.00000
7 -21.4925 2.00000
8 -21.4417 2.00000
9 -21.3953 2.00000
10 -21.3928 2.00000
11 -21.3579 2.00000
12 -21.3225 2.00000
13 -21.2852 2.00000
14 -21.1231 2.00000
15 -21.0873 2.00000
16 -21.0530 2.00000
17 -21.0344 2.00000
18 -20.9752 2.00000
19 -20.9735 2.00000
20 -20.9316 2.00000
21 -20.8698 2.00000
22 -20.8326 2.00000
23 -20.7926 2.00000
24 -20.7698 2.00000
25 -20.6976 2.00000
26 -20.5992 2.00000
27 -20.5631 2.00000
28 -20.5091 2.00000
29 -20.4809 2.00000
30 -20.4533 2.00000
31 -20.4001 2.00000
32 -20.3446 2.00000
33 -20.3433 2.00000
34 -20.2947 2.00000
35 -20.2380 2.00000
36 -20.2316 2.00000
37 -20.1833 2.00000
38 -20.1582 2.00000
39 -20.1365 2.00000
40 -20.0932 2.00000
41 -20.0775 2.00000
42 -20.0284 2.00000
43 -20.0229 2.00000
44 -19.9802 2.00000
45 -19.9568 2.00000
46 -19.9159 2.00000
47 -19.9112 2.00000
48 -19.8876 2.00000
49 -19.8851 2.00000
50 -19.8750 2.00000
51 -19.8559 2.00000
52 -19.8497 2.00000
53 -19.8242 2.00000
54 -19.8034 2.00000
55 -19.7984 2.00000
56 -19.7893 2.00000
57 -19.7716 2.00000
58 -19.7411 2.00000
59 -19.7176 2.00000
60 -19.7036 2.00000
61 -19.6908 2.00000
62 -19.6856 2.00000
63 -19.6825 2.00000
64 -19.6679 2.00000
65 -19.6608 2.00000
66 -19.5944 2.00000
67 -19.5798 2.00000
68 -19.5658 2.00000
69 -19.4709 2.00000
70 -19.0821 2.00000
71 -11.6704 2.00000
72 -11.2347 2.00000
73 -11.1215 2.00000
74 -10.9053 2.00000
75 -10.8868 2.00000
76 -10.8434 2.00000
77 -10.8101 2.00000
78 -10.7679 2.00000
79 -10.7553 2.00000
80 -10.6295 2.00000
81 -10.4535 2.00000
82 -10.0155 2.00000
83 -10.0095 2.00000
84 -9.9843 2.00000
85 -9.9159 2.00000
86 -9.8922 2.00000
87 -9.8852 2.00000
88 -9.8280 2.00000
89 -9.7763 2.00000
90 -9.6517 2.00000
91 -9.6416 2.00000
92 -9.4286 2.00000
93 -9.1251 2.00000
94 -9.0040 2.00000
95 -8.9625 2.00000
96 -8.9497 2.00000
97 -8.8635 2.00000
98 -8.8369 2.00000
99 -8.7739 2.00000
100 -8.7564 2.00000
101 -8.7056 2.00000
102 -8.6403 2.00000
103 -8.5882 2.00000
104 -8.4788 2.00000
105 -8.4479 2.00000
106 -8.3819 2.00000
107 -8.2798 2.00000
108 -8.1928 2.00000
109 -8.1446 2.00000
110 -8.1077 2.00000
111 -8.0726 2.00000
112 -8.0482 2.00000
113 -8.0351 2.00000
114 -8.0100 2.00000
115 -7.9623 2.00000
116 -7.9463 2.00000
117 -7.9260 2.00000
118 -7.9016 2.00000
119 -7.8969 2.00000
120 -7.8700 2.00000
121 -7.8482 2.00000
122 -7.8108 2.00000
123 -7.7729 2.00000
124 -7.7490 2.00000
125 -7.7247 2.00000
126 -7.6794 2.00000
127 -7.6611 2.00000
128 -7.6315 2.00000
129 -7.5661 2.00000
130 -7.5556 2.00000
131 -7.5292 2.00000
132 -7.4781 2.00000
133 -7.4583 2.00000
134 -7.4236 2.00000
135 -7.3777 2.00000
136 -7.3131 2.00000
137 -7.2738 2.00000
138 -7.1996 2.00000
139 -7.0995 2.00000
140 -7.0209 2.00000
141 -6.8579 2.00000
142 -6.5380 2.00000
143 -6.1651 2.00000
144 -5.9081 2.00000
145 -5.7754 2.00000
146 -5.7644 2.00000
147 -5.6845 2.00000
148 -5.6734 2.00000
149 -5.6311 2.00000
150 -5.5932 2.00000
151 -5.5650 2.00000
152 -5.5380 2.00000
153 -5.5140 2.00000
154 -5.4649 2.00000
155 -5.4154 2.00000
156 -5.4117 2.00000
157 -5.4040 2.00000
158 -5.3900 2.00000
159 -5.3796 2.00000
160 -5.3457 2.00000
161 -5.3198 2.00000
162 -5.2845 2.00000
163 -5.2702 2.00000
164 -5.2307 2.00000
165 -5.2163 2.00000
166 -5.1855 2.00000
167 -5.1433 2.00000
168 -5.0659 2.00000
169 -5.0543 2.00000
170 -5.0410 2.00000
171 -4.9982 2.00000
172 -4.9852 2.00000
173 -4.9613 2.00000
174 -4.9395 2.00000
175 -4.9182 2.00000
176 -4.9115 2.00000
177 -4.8693 2.00000
178 -4.8314 2.00000
179 -4.8250 2.00000
180 -4.8030 2.00000
181 -4.7834 2.00000
182 -4.7606 2.00000
183 -4.7577 2.00000
184 -4.6998 2.00000
185 -4.6855 2.00000
186 -4.6618 2.00000
187 -4.6595 2.00000
188 -4.6539 2.00000
189 -4.6109 2.00000
190 -4.6009 2.00000
191 -4.5566 2.00000
192 -4.5352 2.00000
193 -4.5258 2.00000
194 -4.4997 2.00000
195 -4.4936 2.00000
196 -4.4643 2.00000
197 -4.4104 2.00000
198 -4.4042 2.00000
199 -4.3782 2.00000
200 -4.3614 2.00000
201 -4.3372 2.00000
202 -4.3039 2.00000
203 -4.2785 2.00000
204 -4.2756 2.00000
205 -4.2632 2.00000
206 -4.2297 2.00000
207 -4.2021 2.00000
208 -4.1882 2.00000
209 -4.1660 2.00000
210 -4.1605 2.00000
211 -4.1199 2.00000
212 -4.0985 2.00000
213 -4.0780 2.00000
214 -3.9906 2.00000
215 -3.9782 2.00000
216 -3.9764 2.00000
217 -3.9356 2.00000
218 -3.9084 2.00000
219 -3.9028 2.00000
220 -3.8802 2.00000
221 -3.8613 2.00000
222 -3.8539 2.00000
223 -3.7980 2.00000
224 -3.7854 2.00000
225 -3.7548 2.00000
226 -3.7472 2.00000
227 -3.7286 2.00000
228 -3.7155 2.00000
229 -3.6953 2.00000
230 -3.6783 2.00000
231 -3.6621 2.00000
232 -3.6468 2.00000
233 -3.6139 2.00000
234 -3.5949 2.00000
235 -3.5611 2.00000
236 -3.5296 2.00000
237 -3.5189 2.00000
238 -3.4925 2.00000
239 -3.4818 2.00000
240 -3.4669 2.00000
241 -3.4424 2.00000
242 -3.3986 2.00000
243 -3.3788 2.00000
244 -3.3433 2.00000
245 -3.3273 2.00000
246 -3.3070 2.00000
247 -3.2981 2.00000
248 -3.2734 2.00000
249 -3.2346 2.00000
250 -3.2247 2.00000
251 -3.2041 2.00000
252 -3.1912 2.00000
253 -3.1590 2.00000
254 -3.1246 2.00000
255 -3.1102 2.00000
256 -3.0783 2.00000
257 -3.0635 2.00000
258 -3.0454 2.00000
259 -3.0366 2.00000
260 -3.0258 2.00000
261 -3.0049 2.00000
262 -2.9988 2.00000
263 -2.9630 2.00000
264 -2.9541 2.00000
265 -2.8990 2.00000
266 -2.8662 2.00000
267 -2.8357 2.00000
268 -2.8181 2.00000
269 -2.7960 2.00000
270 -2.7588 2.00000
271 -2.7073 2.00000
272 -2.6617 2.00000
273 -2.6367 2.00000
274 -2.6138 2.00000
275 -2.5759 2.00000
276 -2.5099 2.00000
277 -2.4369 2.00000
278 -2.4306 2.00000
279 -2.0319 2.00519
280 -1.7363 1.99550
281 2.3846 -0.00000
282 3.0777 -0.00000
283 3.1923 -0.00000
284 3.7133 -0.00000
285 4.3707 0.00000
286 4.4170 0.00000
287 4.4275 0.00000
288 4.4558 0.00000
289 4.6033 0.00000
290 4.6681 0.00000
291 4.8124 0.00000
292 4.8997 0.00000
293 5.1469 0.00000
294 5.2104 0.00000
295 5.2475 0.00000
296 5.3091 0.00000
297 5.3516 0.00000
298 5.3808 0.00000
299 5.4163 0.00000
300 5.4690 0.00000
301 5.5692 0.00000
302 5.6134 0.00000
303 5.7033 0.00000
304 5.7273 0.00000
305 5.8020 0.00000
306 5.8547 0.00000
307 5.9259 0.00000
308 5.9997 0.00000
309 6.0504 0.00000
310 6.0914 0.00000
311 6.1900 0.00000
312 6.2273 0.00000
313 6.2410 0.00000
314 6.2636 0.00000
315 6.3016 0.00000
316 6.3389 0.00000
317 6.3665 0.00000
318 6.4005 0.00000
319 6.4064 0.00000
320 6.4384 0.00000
321 6.5474 0.00000
322 6.5613 0.00000
323 6.5740 0.00000
324 6.6216 0.00000
325 6.6502 0.00000
326 6.6679 0.00000
327 6.7149 0.00000
328 6.7393 0.00000
329 6.7755 0.00000
330 6.8179 0.00000
331 6.8225 0.00000
332 6.8355 0.00000
333 6.8748 0.00000
334 6.9034 0.00000
335 6.9100 0.00000
336 6.9443 0.00000
337 6.9602 0.00000
338 6.9864 0.00000
339 7.0377 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.3418 2.00000
2 -21.8415 2.00000
3 -21.7470 2.00000
4 -21.6544 2.00000
5 -21.5569 2.00000
6 -21.5392 2.00000
7 -21.5249 2.00000
8 -21.4294 2.00000
9 -21.3738 2.00000
10 -21.3320 2.00000
11 -21.3028 2.00000
12 -21.2903 2.00000
13 -21.2742 2.00000
14 -21.2671 2.00000
15 -21.2153 2.00000
16 -21.1670 2.00000
17 -21.1155 2.00000
18 -21.0258 2.00000
19 -20.8922 2.00000
20 -20.8333 2.00000
21 -20.8038 2.00000
22 -20.7926 2.00000
23 -20.7778 2.00000
24 -20.6652 2.00000
25 -20.6408 2.00000
26 -20.6093 2.00000
27 -20.5792 2.00000
28 -20.5662 2.00000
29 -20.5189 2.00000
30 -20.4412 2.00000
31 -20.3822 2.00000
32 -20.3594 2.00000
33 -20.2817 2.00000
34 -20.2670 2.00000
35 -20.2443 2.00000
36 -20.2091 2.00000
37 -20.1908 2.00000
38 -20.1628 2.00000
39 -20.1457 2.00000
40 -20.0929 2.00000
41 -20.0312 2.00000
42 -20.0100 2.00000
43 -19.9990 2.00000
44 -19.9750 2.00000
45 -19.9566 2.00000
46 -19.9383 2.00000
47 -19.9256 2.00000
48 -19.8970 2.00000
49 -19.8855 2.00000
50 -19.8794 2.00000
51 -19.8670 2.00000
52 -19.8559 2.00000
53 -19.8445 2.00000
54 -19.8185 2.00000
55 -19.7996 2.00000
56 -19.7834 2.00000
57 -19.7644 2.00000
58 -19.7536 2.00000
59 -19.7395 2.00000
60 -19.7280 2.00000
61 -19.7137 2.00000
62 -19.6942 2.00000
63 -19.6858 2.00000
64 -19.6798 2.00000
65 -19.6622 2.00000
66 -19.5846 2.00000
67 -19.5816 2.00000
68 -19.5645 2.00000
69 -19.4695 2.00000
70 -19.0845 2.00000
71 -11.4524 2.00000
72 -11.3343 2.00000
73 -11.1541 2.00000
74 -11.0191 2.00000
75 -10.9325 2.00000
76 -10.8268 2.00000
77 -10.6619 2.00000
78 -10.5895 2.00000
79 -10.5851 2.00000
80 -10.5216 2.00000
81 -10.4974 2.00000
82 -10.4595 2.00000
83 -10.4294 2.00000
84 -10.3007 2.00000
85 -9.9517 2.00000
86 -9.9070 2.00000
87 -9.8428 2.00000
88 -9.7010 2.00000
89 -9.5116 2.00000
90 -9.2362 2.00000
91 -9.2197 2.00000
92 -9.1905 2.00000
93 -9.1791 2.00000
94 -9.1487 2.00000
95 -9.1381 2.00000
96 -9.0747 2.00000
97 -9.0195 2.00000
98 -8.9591 2.00000
99 -8.8796 2.00000
100 -8.7713 2.00000
101 -8.7403 2.00000
102 -8.6416 2.00000
103 -8.5540 2.00000
104 -8.4931 2.00000
105 -8.4286 2.00000
106 -8.4081 2.00000
107 -8.3085 2.00000
108 -8.1943 2.00000
109 -8.1645 2.00000
110 -8.0906 2.00000
111 -8.0465 2.00000
112 -8.0365 2.00000
113 -8.0291 2.00000
114 -7.9859 2.00000
115 -7.9594 2.00000
116 -7.9135 2.00000
117 -7.9058 2.00000
118 -7.8888 2.00000
119 -7.8725 2.00000
120 -7.8705 2.00000
121 -7.8232 2.00000
122 -7.7900 2.00000
123 -7.7252 2.00000
124 -7.7224 2.00000
125 -7.7138 2.00000
126 -7.6713 2.00000
127 -7.6590 2.00000
128 -7.6424 2.00000
129 -7.6249 2.00000
130 -7.5399 2.00000
131 -7.5363 2.00000
132 -7.4895 2.00000
133 -7.4538 2.00000
134 -7.4343 2.00000
135 -7.4056 2.00000
136 -7.3739 2.00000
137 -7.3305 2.00000
138 -7.2032 2.00000
139 -7.0893 2.00000
140 -6.9937 2.00000
141 -6.8393 2.00000
142 -6.5822 2.00000
143 -6.0827 2.00000
144 -5.9297 2.00000
145 -5.7618 2.00000
146 -5.7410 2.00000
147 -5.7306 2.00000
148 -5.7148 2.00000
149 -5.6449 2.00000
150 -5.5935 2.00000
151 -5.5707 2.00000
152 -5.5516 2.00000
153 -5.5148 2.00000
154 -5.4749 2.00000
155 -5.4497 2.00000
156 -5.3787 2.00000
157 -5.3386 2.00000
158 -5.3287 2.00000
159 -5.3174 2.00000
160 -5.3042 2.00000
161 -5.2923 2.00000
162 -5.2523 2.00000
163 -5.2194 2.00000
164 -5.1943 2.00000
165 -5.1869 2.00000
166 -5.1641 2.00000
167 -5.1328 2.00000
168 -5.1251 2.00000
169 -5.0894 2.00000
170 -5.0756 2.00000
171 -5.0491 2.00000
172 -5.0163 2.00000
173 -5.0131 2.00000
174 -4.9729 2.00000
175 -4.9644 2.00000
176 -4.9253 2.00000
177 -4.9077 2.00000
178 -4.8899 2.00000
179 -4.8724 2.00000
180 -4.8158 2.00000
181 -4.7972 2.00000
182 -4.7764 2.00000
183 -4.7261 2.00000
184 -4.7051 2.00000
185 -4.6917 2.00000
186 -4.6572 2.00000
187 -4.6449 2.00000
188 -4.6078 2.00000
189 -4.5842 2.00000
190 -4.5626 2.00000
191 -4.5435 2.00000
192 -4.5231 2.00000
193 -4.5145 2.00000
194 -4.4789 2.00000
195 -4.4603 2.00000
196 -4.4261 2.00000
197 -4.4159 2.00000
198 -4.3857 2.00000
199 -4.3693 2.00000
200 -4.3299 2.00000
201 -4.3211 2.00000
202 -4.3117 2.00000
203 -4.2914 2.00000
204 -4.2367 2.00000
205 -4.2254 2.00000
206 -4.1976 2.00000
207 -4.1952 2.00000
208 -4.1695 2.00000
209 -4.1499 2.00000
210 -4.1270 2.00000
211 -4.0985 2.00000
212 -4.0786 2.00000
213 -4.0608 2.00000
214 -4.0543 2.00000
215 -4.0103 2.00000
216 -4.0064 2.00000
217 -3.9523 2.00000
218 -3.9058 2.00000
219 -3.8971 2.00000
220 -3.8859 2.00000
221 -3.8590 2.00000
222 -3.8413 2.00000
223 -3.8389 2.00000
224 -3.8276 2.00000
225 -3.8142 2.00000
226 -3.7753 2.00000
227 -3.7537 2.00000
228 -3.7199 2.00000
229 -3.7115 2.00000
230 -3.7065 2.00000
231 -3.6778 2.00000
232 -3.6459 2.00000
233 -3.6296 2.00000
234 -3.6138 2.00000
235 -3.5914 2.00000
236 -3.5622 2.00000
237 -3.5432 2.00000
238 -3.5268 2.00000
239 -3.5149 2.00000
240 -3.4739 2.00000
241 -3.4000 2.00000
242 -3.3624 2.00000
243 -3.3403 2.00000
244 -3.3238 2.00000
245 -3.3009 2.00000
246 -3.2970 2.00000
247 -3.2860 2.00000
248 -3.2791 2.00000
249 -3.2515 2.00000
250 -3.2363 2.00000
251 -3.1825 2.00000
252 -3.1395 2.00000
253 -3.1248 2.00000
254 -3.1133 2.00000
255 -3.1050 2.00000
256 -3.0843 2.00000
257 -3.0685 2.00000
258 -3.0452 2.00000
259 -3.0369 2.00000
260 -3.0147 2.00000
261 -2.9941 2.00000
262 -2.9704 2.00000
263 -2.9560 2.00000
264 -2.9437 2.00000
265 -2.9190 2.00000
266 -2.8649 2.00000
267 -2.8538 2.00000
268 -2.8507 2.00000
269 -2.7881 2.00000
270 -2.7413 2.00000
271 -2.7112 2.00000
272 -2.6568 2.00000
273 -2.6443 2.00000
274 -2.6123 2.00000
275 -2.5914 2.00000
276 -2.5287 2.00000
277 -2.4789 2.00000
278 -2.4348 2.00000
279 -2.0331 2.00506
280 -1.7354 1.99349
281 2.6330 -0.00000
282 3.0822 -0.00000
283 3.5880 -0.00000
284 3.6441 -0.00000
285 3.9128 0.00000
286 4.1329 0.00000
287 4.2480 0.00000
288 4.5855 0.00000
289 4.7119 0.00000
290 4.7611 0.00000
291 4.7842 0.00000
292 4.8123 0.00000
293 4.9509 0.00000
294 4.9717 0.00000
295 5.1004 0.00000
296 5.1836 0.00000
297 5.3397 0.00000
298 5.4544 0.00000
299 5.5657 0.00000
300 5.6092 0.00000
301 5.6695 0.00000
302 5.6825 0.00000
303 5.7531 0.00000
304 5.7728 0.00000
305 5.8393 0.00000
306 5.9258 0.00000
307 5.9469 0.00000
308 6.0343 0.00000
309 6.0485 0.00000
310 6.1316 0.00000
311 6.1451 0.00000
312 6.1758 0.00000
313 6.2311 0.00000
314 6.2869 0.00000
315 6.3362 0.00000
316 6.3626 0.00000
317 6.3938 0.00000
318 6.4426 0.00000
319 6.4711 0.00000
320 6.4980 0.00000
321 6.5577 0.00000
322 6.5685 0.00000
323 6.6034 0.00000
324 6.6153 0.00000
325 6.6966 0.00000
326 6.7197 0.00000
327 6.7379 0.00000
328 6.7591 0.00000
329 6.7798 0.00000
330 6.8157 0.00000
331 6.8279 0.00000
332 6.8636 0.00000
333 6.8811 0.00000
334 6.9068 0.00000
335 6.9225 0.00000
336 6.9514 0.00000
337 6.9648 0.00000
338 6.9914 0.00000
339 7.0216 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.3463 2.00000
2 -21.8066 2.00000
3 -21.7333 2.00000
4 -21.6733 2.00000
5 -21.6047 2.00000
6 -21.5400 2.00000
7 -21.5204 2.00000
8 -21.4251 2.00000
9 -21.3546 2.00000
10 -21.3360 2.00000
11 -21.3092 2.00000
12 -21.2692 2.00000
13 -21.2489 2.00000
14 -21.2389 2.00000
15 -21.2273 2.00000
16 -21.1971 2.00000
17 -21.1869 2.00000
18 -20.9640 2.00000
19 -20.9267 2.00000
20 -20.8562 2.00000
21 -20.8277 2.00000
22 -20.7544 2.00000
23 -20.7262 2.00000
24 -20.6739 2.00000
25 -20.6403 2.00000
26 -20.6230 2.00000
27 -20.5598 2.00000
28 -20.5489 2.00000
29 -20.5224 2.00000
30 -20.4959 2.00000
31 -20.4233 2.00000
32 -20.3440 2.00000
33 -20.3059 2.00000
34 -20.2444 2.00000
35 -20.2385 2.00000
36 -20.2234 2.00000
37 -20.1819 2.00000
38 -20.1521 2.00000
39 -20.1287 2.00000
40 -20.0875 2.00000
41 -20.0417 2.00000
42 -20.0143 2.00000
43 -19.9935 2.00000
44 -19.9849 2.00000
45 -19.9476 2.00000
46 -19.9184 2.00000
47 -19.8962 2.00000
48 -19.8883 2.00000
49 -19.8811 2.00000
50 -19.8691 2.00000
51 -19.8625 2.00000
52 -19.8415 2.00000
53 -19.8354 2.00000
54 -19.8217 2.00000
55 -19.8054 2.00000
56 -19.7833 2.00000
57 -19.7754 2.00000
58 -19.7622 2.00000
59 -19.7382 2.00000
60 -19.7278 2.00000
61 -19.7172 2.00000
62 -19.6878 2.00000
63 -19.6694 2.00000
64 -19.6608 2.00000
65 -19.6416 2.00000
66 -19.6356 2.00000
67 -19.6111 2.00000
68 -19.6080 2.00000
69 -19.4593 2.00000
70 -19.0819 2.00000
71 -11.4806 2.00000
72 -11.3926 2.00000
73 -11.1672 2.00000
74 -11.0134 2.00000
75 -10.8222 2.00000
76 -10.7971 2.00000
77 -10.6575 2.00000
78 -10.6082 2.00000
79 -10.5543 2.00000
80 -10.4985 2.00000
81 -10.4787 2.00000
82 -10.4711 2.00000
83 -10.4260 2.00000
84 -10.3438 2.00000
85 -9.9569 2.00000
86 -9.9296 2.00000
87 -9.8463 2.00000
88 -9.7871 2.00000
89 -9.3561 2.00000
90 -9.2746 2.00000
91 -9.2645 2.00000
92 -9.2099 2.00000
93 -9.1713 2.00000
94 -9.1352 2.00000
95 -9.1077 2.00000
96 -9.0865 2.00000
97 -9.0649 2.00000
98 -8.9462 2.00000
99 -8.8277 2.00000
100 -8.7481 2.00000
101 -8.5936 2.00000
102 -8.5397 2.00000
103 -8.5002 2.00000
104 -8.4442 2.00000
105 -8.4201 2.00000
106 -8.3852 2.00000
107 -8.3708 2.00000
108 -8.3381 2.00000
109 -8.2970 2.00000
110 -8.2137 2.00000
111 -8.1286 2.00000
112 -8.0890 2.00000
113 -8.0730 2.00000
114 -8.0032 2.00000
115 -7.9870 2.00000
116 -7.9208 2.00000
117 -7.9102 2.00000
118 -7.8930 2.00000
119 -7.8357 2.00000
120 -7.8304 2.00000
121 -7.7898 2.00000
122 -7.7850 2.00000
123 -7.7406 2.00000
124 -7.7021 2.00000
125 -7.6994 2.00000
126 -7.6782 2.00000
127 -7.6532 2.00000
128 -7.6455 2.00000
129 -7.5857 2.00000
130 -7.5661 2.00000
131 -7.5249 2.00000
132 -7.5027 2.00000
133 -7.4885 2.00000
134 -7.4502 2.00000
135 -7.3803 2.00000
136 -7.3517 2.00000
137 -7.3332 2.00000
138 -7.1547 2.00000
139 -7.1106 2.00000
140 -7.0436 2.00000
141 -6.8728 2.00000
142 -6.5330 2.00000
143 -6.1116 2.00000
144 -5.9304 2.00000
145 -5.8282 2.00000
146 -5.6657 2.00000
147 -5.6383 2.00000
148 -5.6034 2.00000
149 -5.5912 2.00000
150 -5.5581 2.00000
151 -5.5479 2.00000
152 -5.5336 2.00000
153 -5.5022 2.00000
154 -5.4809 2.00000
155 -5.4526 2.00000
156 -5.4307 2.00000
157 -5.4093 2.00000
158 -5.3900 2.00000
159 -5.3461 2.00000
160 -5.3290 2.00000
161 -5.3006 2.00000
162 -5.2537 2.00000
163 -5.2269 2.00000
164 -5.1838 2.00000
165 -5.1493 2.00000
166 -5.1338 2.00000
167 -5.1246 2.00000
168 -5.0943 2.00000
169 -5.0640 2.00000
170 -5.0499 2.00000
171 -5.0445 2.00000
172 -5.0277 2.00000
173 -4.9952 2.00000
174 -4.9385 2.00000
175 -4.9346 2.00000
176 -4.9171 2.00000
177 -4.8748 2.00000
178 -4.8612 2.00000
179 -4.8444 2.00000
180 -4.8012 2.00000
181 -4.7773 2.00000
182 -4.7708 2.00000
183 -4.7646 2.00000
184 -4.7303 2.00000
185 -4.7204 2.00000
186 -4.6988 2.00000
187 -4.6610 2.00000
188 -4.6574 2.00000
189 -4.6377 2.00000
190 -4.5965 2.00000
191 -4.5683 2.00000
192 -4.5395 2.00000
193 -4.5375 2.00000
194 -4.5111 2.00000
195 -4.4667 2.00000
196 -4.4408 2.00000
197 -4.4198 2.00000
198 -4.4028 2.00000
199 -4.3646 2.00000
200 -4.3237 2.00000
201 -4.3138 2.00000
202 -4.2686 2.00000
203 -4.2490 2.00000
204 -4.2178 2.00000
205 -4.2138 2.00000
206 -4.1920 2.00000
207 -4.1857 2.00000
208 -4.1538 2.00000
209 -4.1334 2.00000
210 -4.1083 2.00000
211 -4.0954 2.00000
212 -4.0851 2.00000
213 -4.0552 2.00000
214 -4.0354 2.00000
215 -4.0103 2.00000
216 -3.9941 2.00000
217 -3.9761 2.00000
218 -3.9633 2.00000
219 -3.9448 2.00000
220 -3.9025 2.00000
221 -3.8997 2.00000
222 -3.8899 2.00000
223 -3.8635 2.00000
224 -3.8241 2.00000
225 -3.8103 2.00000
226 -3.7729 2.00000
227 -3.7372 2.00000
228 -3.7173 2.00000
229 -3.6911 2.00000
230 -3.6766 2.00000
231 -3.6606 2.00000
232 -3.6460 2.00000
233 -3.6132 2.00000
234 -3.6052 2.00000
235 -3.5629 2.00000
236 -3.5528 2.00000
237 -3.5059 2.00000
238 -3.4692 2.00000
239 -3.4457 2.00000
240 -3.4223 2.00000
241 -3.4023 2.00000
242 -3.3767 2.00000
243 -3.3676 2.00000
244 -3.3519 2.00000
245 -3.3231 2.00000
246 -3.2777 2.00000
247 -3.2674 2.00000
248 -3.2619 2.00000
249 -3.2439 2.00000
250 -3.2317 2.00000
251 -3.2024 2.00000
252 -3.1983 2.00000
253 -3.1515 2.00000
254 -3.1274 2.00000
255 -3.1229 2.00000
256 -3.1056 2.00000
257 -3.0822 2.00000
258 -3.0770 2.00000
259 -3.0504 2.00000
260 -3.0244 2.00000
261 -3.0123 2.00000
262 -2.9731 2.00000
263 -2.9492 2.00000
264 -2.9236 2.00000
265 -2.9136 2.00000
266 -2.8652 2.00000
267 -2.8575 2.00000
268 -2.8424 2.00000
269 -2.8082 2.00000
270 -2.7440 2.00000
271 -2.7016 2.00000
272 -2.6625 2.00000
273 -2.6321 2.00000
274 -2.6257 2.00000
275 -2.6167 2.00000
276 -2.4896 2.00000
277 -2.4684 2.00000
278 -2.4546 2.00000
279 -2.0327 2.00511
280 -1.7366 1.99628
281 2.6463 -0.00000
282 3.1353 -0.00000
283 3.5930 -0.00000
284 3.6281 -0.00000
285 3.7612 0.00000
286 4.1206 0.00000
287 4.1419 0.00000
288 4.6050 0.00000
289 4.7259 0.00000
290 4.7656 0.00000
291 4.7785 0.00000
292 4.8300 0.00000
293 4.9040 0.00000
294 5.1536 0.00000
295 5.1670 0.00000
296 5.3056 0.00000
297 5.4202 0.00000
298 5.4618 0.00000
299 5.5494 0.00000
300 5.5968 0.00000
301 5.6282 0.00000
302 5.6759 0.00000
303 5.6949 0.00000
304 5.7362 0.00000
305 5.8366 0.00000
306 5.8988 0.00000
307 5.9116 0.00000
308 5.9664 0.00000
309 5.9916 0.00000
310 6.0719 0.00000
311 6.1237 0.00000
312 6.2030 0.00000
313 6.2445 0.00000
314 6.3046 0.00000
315 6.3446 0.00000
316 6.4190 0.00000
317 6.4200 0.00000
318 6.4431 0.00000
319 6.4584 0.00000
320 6.4948 0.00000
321 6.5275 0.00000
322 6.5626 0.00000
323 6.5930 0.00000
324 6.6232 0.00000
325 6.6289 0.00000
326 6.6536 0.00000
327 6.6893 0.00000
328 6.7485 0.00000
329 6.7872 0.00000
330 6.8182 0.00000
331 6.8273 0.00000
332 6.8713 0.00000
333 6.8787 0.00000
334 6.9038 0.00000
335 6.9691 0.00000
336 6.9840 0.00000
337 7.0223 0.00000
338 7.0449 0.00000
339 7.0863 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.3310 2.00000
2 -21.8156 2.00000
3 -21.6870 2.00000
4 -21.6686 2.00000
5 -21.6042 2.00000
6 -21.5326 2.00000
7 -21.5251 2.00000
8 -21.4554 2.00000
9 -21.4549 2.00000
10 -21.4053 2.00000
11 -21.3596 2.00000
12 -21.2991 2.00000
13 -21.2726 2.00000
14 -21.1993 2.00000
15 -21.1559 2.00000
16 -21.1378 2.00000
17 -21.0406 2.00000
18 -21.0027 2.00000
19 -20.9821 2.00000
20 -20.8773 2.00000
21 -20.8650 2.00000
22 -20.8105 2.00000
23 -20.7547 2.00000
24 -20.6823 2.00000
25 -20.6464 2.00000
26 -20.6044 2.00000
27 -20.5515 2.00000
28 -20.4933 2.00000
29 -20.4490 2.00000
30 -20.4160 2.00000
31 -20.3773 2.00000
32 -20.3346 2.00000
33 -20.3192 2.00000
34 -20.2930 2.00000
35 -20.2354 2.00000
36 -20.1698 2.00000
37 -20.1380 2.00000
38 -20.1011 2.00000
39 -20.0907 2.00000
40 -20.0830 2.00000
41 -20.0731 2.00000
42 -20.0543 2.00000
43 -20.0053 2.00000
44 -19.9797 2.00000
45 -19.9522 2.00000
46 -19.9376 2.00000
47 -19.9319 2.00000
48 -19.8932 2.00000
49 -19.8853 2.00000
50 -19.8776 2.00000
51 -19.8616 2.00000
52 -19.8559 2.00000
53 -19.8444 2.00000
54 -19.8245 2.00000
55 -19.8144 2.00000
56 -19.7840 2.00000
57 -19.7724 2.00000
58 -19.7563 2.00000
59 -19.7369 2.00000
60 -19.7342 2.00000
61 -19.7317 2.00000
62 -19.7248 2.00000
63 -19.7130 2.00000
64 -19.6513 2.00000
65 -19.6350 2.00000
66 -19.6273 2.00000
67 -19.6130 2.00000
68 -19.6054 2.00000
69 -19.4572 2.00000
70 -19.0843 2.00000
71 -11.3201 2.00000
72 -11.1664 2.00000
73 -11.1029 2.00000
74 -11.0453 2.00000
75 -11.0330 2.00000
76 -10.8478 2.00000
77 -10.7873 2.00000
78 -10.7517 2.00000
79 -10.7044 2.00000
80 -10.6611 2.00000
81 -10.4554 2.00000
82 -10.3449 2.00000
83 -10.2790 2.00000
84 -10.2514 2.00000
85 -9.9365 2.00000
86 -9.9258 2.00000
87 -9.7956 2.00000
88 -9.6888 2.00000
89 -9.4852 2.00000
90 -9.4137 2.00000
91 -9.3449 2.00000
92 -9.2221 2.00000
93 -9.1963 2.00000
94 -9.0709 2.00000
95 -9.0443 2.00000
96 -8.9964 2.00000
97 -8.9022 2.00000
98 -8.8490 2.00000
99 -8.7537 2.00000
100 -8.7388 2.00000
101 -8.7037 2.00000
102 -8.6753 2.00000
103 -8.5446 2.00000
104 -8.4815 2.00000
105 -8.4667 2.00000
106 -8.4429 2.00000
107 -8.3914 2.00000
108 -8.3652 2.00000
109 -8.3335 2.00000
110 -8.2179 2.00000
111 -8.1424 2.00000
112 -8.0043 2.00000
113 -7.9768 2.00000
114 -7.9672 2.00000
115 -7.9568 2.00000
116 -7.9049 2.00000
117 -7.8761 2.00000
118 -7.8702 2.00000
119 -7.8361 2.00000
120 -7.8315 2.00000
121 -7.7867 2.00000
122 -7.7691 2.00000
123 -7.7565 2.00000
124 -7.7450 2.00000
125 -7.7238 2.00000
126 -7.6677 2.00000
127 -7.6587 2.00000
128 -7.6251 2.00000
129 -7.6029 2.00000
130 -7.5890 2.00000
131 -7.5243 2.00000
132 -7.5077 2.00000
133 -7.4970 2.00000
134 -7.4523 2.00000
135 -7.4057 2.00000
136 -7.3831 2.00000
137 -7.3743 2.00000
138 -7.1476 2.00000
139 -7.0738 2.00000
140 -7.0325 2.00000
141 -6.8651 2.00000
142 -6.5827 2.00000
143 -6.0292 2.00000
144 -5.9190 2.00000
145 -5.7822 2.00000
146 -5.6875 2.00000
147 -5.6760 2.00000
148 -5.6432 2.00000
149 -5.6171 2.00000
150 -5.5979 2.00000
151 -5.5611 2.00000
152 -5.5079 2.00000
153 -5.4970 2.00000
154 -5.4597 2.00000
155 -5.4399 2.00000
156 -5.3900 2.00000
157 -5.3556 2.00000
158 -5.3510 2.00000
159 -5.3217 2.00000
160 -5.3009 2.00000
161 -5.2757 2.00000
162 -5.2590 2.00000
163 -5.2321 2.00000
164 -5.1886 2.00000
165 -5.1817 2.00000
166 -5.1697 2.00000
167 -5.1547 2.00000
168 -5.1209 2.00000
169 -5.0951 2.00000
170 -5.0867 2.00000
171 -5.0530 2.00000
172 -5.0169 2.00000
173 -4.9907 2.00000
174 -4.9563 2.00000
175 -4.9297 2.00000
176 -4.8900 2.00000
177 -4.8751 2.00000
178 -4.8564 2.00000
179 -4.8450 2.00000
180 -4.8299 2.00000
181 -4.7931 2.00000
182 -4.7753 2.00000
183 -4.7541 2.00000
184 -4.7358 2.00000
185 -4.7230 2.00000
186 -4.7123 2.00000
187 -4.6832 2.00000
188 -4.6519 2.00000
189 -4.6256 2.00000
190 -4.6037 2.00000
191 -4.5768 2.00000
192 -4.5277 2.00000
193 -4.5015 2.00000
194 -4.4721 2.00000
195 -4.4481 2.00000
196 -4.4220 2.00000
197 -4.3903 2.00000
198 -4.3587 2.00000
199 -4.3356 2.00000
200 -4.3153 2.00000
201 -4.2905 2.00000
202 -4.2428 2.00000
203 -4.2332 2.00000
204 -4.2177 2.00000
205 -4.2121 2.00000
206 -4.1794 2.00000
207 -4.1696 2.00000
208 -4.1585 2.00000
209 -4.1405 2.00000
210 -4.1184 2.00000
211 -4.1104 2.00000
212 -4.0941 2.00000
213 -4.0688 2.00000
214 -4.0518 2.00000
215 -4.0036 2.00000
216 -3.9854 2.00000
217 -3.9731 2.00000
218 -3.9412 2.00000
219 -3.9127 2.00000
220 -3.8984 2.00000
221 -3.8886 2.00000
222 -3.8558 2.00000
223 -3.8425 2.00000
224 -3.8233 2.00000
225 -3.8136 2.00000
226 -3.8111 2.00000
227 -3.7904 2.00000
228 -3.7579 2.00000
229 -3.7389 2.00000
230 -3.7126 2.00000
231 -3.6948 2.00000
232 -3.6862 2.00000
233 -3.6437 2.00000
234 -3.6271 2.00000
235 -3.5760 2.00000
236 -3.5519 2.00000
237 -3.5297 2.00000
238 -3.5164 2.00000
239 -3.4676 2.00000
240 -3.4630 2.00000
241 -3.4215 2.00000
242 -3.3917 2.00000
243 -3.3615 2.00000
244 -3.3526 2.00000
245 -3.3256 2.00000
246 -3.2801 2.00000
247 -3.2697 2.00000
248 -3.2182 2.00000
249 -3.2050 2.00000
250 -3.1808 2.00000
251 -3.1642 2.00000
252 -3.1416 2.00000
253 -3.1286 2.00000
254 -3.1244 2.00000
255 -3.0998 2.00000
256 -3.0764 2.00000
257 -3.0636 2.00000
258 -3.0543 2.00000
259 -3.0504 2.00000
260 -3.0260 2.00000
261 -3.0176 2.00000
262 -2.9715 2.00000
263 -2.9389 2.00000
264 -2.9314 2.00000
265 -2.8898 2.00000
266 -2.8853 2.00000
267 -2.8621 2.00000
268 -2.8517 2.00000
269 -2.8430 2.00000
270 -2.7603 2.00000
271 -2.7104 2.00000
272 -2.6973 2.00000
273 -2.6332 2.00000
274 -2.5868 2.00000
275 -2.5709 2.00000
276 -2.5482 2.00000
277 -2.5133 2.00000
278 -2.4664 2.00000
279 -2.0340 2.00497
280 -1.7358 1.99439
281 2.7665 -0.00000
282 3.3343 -0.00000
283 3.6590 -0.00000
284 4.0105 0.00000
285 4.0267 0.00000
286 4.0582 0.00000
287 4.0928 0.00000
288 4.2118 0.00000
289 4.4670 0.00000
290 4.5112 0.00000
291 4.6488 0.00000
292 4.6777 0.00000
293 4.7934 0.00000
294 4.9875 0.00000
295 5.0414 0.00000
296 5.1592 0.00000
297 5.2357 0.00000
298 5.3304 0.00000
299 5.4229 0.00000
300 5.5697 0.00000
301 5.6250 0.00000
302 5.6361 0.00000
303 5.6781 0.00000
304 5.8117 0.00000
305 5.9071 0.00000
306 5.9591 0.00000
307 6.0410 0.00000
308 6.1011 0.00000
309 6.1959 0.00000
310 6.2268 0.00000
311 6.2656 0.00000
312 6.3270 0.00000
313 6.3440 0.00000
314 6.3639 0.00000
315 6.4005 0.00000
316 6.4407 0.00000
317 6.4815 0.00000
318 6.5176 0.00000
319 6.5346 0.00000
320 6.5497 0.00000
321 6.5913 0.00000
322 6.6190 0.00000
323 6.6714 0.00000
324 6.7067 0.00000
325 6.7220 0.00000
326 6.7476 0.00000
327 6.7940 0.00000
328 6.8098 0.00000
329 6.8251 0.00000
330 6.8539 0.00000
331 6.8785 0.00000
332 6.9020 0.00000
333 6.9071 0.00000
334 6.9457 0.00000
335 6.9615 0.00000
336 6.9875 0.00000
337 6.9985 0.00000
338 7.0339 0.00000
339 7.0833 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.204 26.799 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.799 37.401 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.986
-0.003 -0.005 7.987 -0.000 0.000 14.905 -0.001 0.000
-0.001 -0.002 -0.000 7.986 -0.000 -0.001 14.904 -0.001
-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.905
total augmentation occupancy for first ion, spin component: 1
13.358 -7.079 0.199 0.012 0.077 -0.081 -0.006 -0.034
-7.079 3.882 -0.118 -0.007 -0.043 0.047 0.004 0.020
0.199 -0.118 5.980 0.060 -0.120 -1.969 -0.016 0.046
0.012 -0.007 0.060 6.441 0.021 -0.016 -2.148 -0.009
0.077 -0.043 -0.120 0.021 5.978 0.046 -0.009 -1.966
-0.081 0.047 -1.969 -0.016 0.046 0.668 0.005 -0.018
-0.006 0.004 -0.016 -2.148 -0.009 0.005 0.736 0.003
-0.034 0.020 0.046 -0.009 -1.966 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57517.67666 57521.18273-69108.60026 -51.04599 338.28112 -111.15958
Hartree 67503.05833 67233.88038-56851.70625 14.73134 403.66370 -87.37561
E(xc) -2609.76517 -2608.30061 -2609.62991 0.62563 -0.22838 -0.16715
Local ************************118056.43043 46.01384 -767.61713 174.54276
n-local -801.82907 -795.29366 -783.10423 -10.51153 -5.44198 0.52198
augment 335.62215 331.82468 330.12829 0.74577 2.20678 1.34666
Kinetic 10527.46495 10469.35636 10437.25429 10.37244 33.47741 16.65702
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.9197804 -27.1067744 -45.6304484 10.9314981 4.3415235 -5.6339256
in kB -17.2280218 -19.5234276 -32.8649488 7.8733201 3.1269460 -4.0577878
external PRESSURE = -23.2054661 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.460E+01 0.108E+02 0.737E+02 -.415E+01 -.100E+02 -.735E+02 -.444E+00 -.721E+00 -.642E-01 -.339E-04 -.713E-04 -.148E-03
0.229E+01 0.775E+01 0.231E+03 -.244E+01 -.754E+01 -.231E+03 0.827E-01 -.259E+00 -.335E+00 -.202E-04 -.426E-04 0.120E-03
0.425E+02 0.556E+02 -.456E+03 -.424E+02 -.566E+02 0.456E+03 -.152E+00 0.970E+00 -.283E+00 0.353E-04 -.128E-03 0.318E-03
0.234E+01 -.914E+01 0.508E+03 -.267E+01 0.118E+02 -.509E+03 0.321E+00 -.271E+01 0.144E+01 0.328E-04 -.775E-04 0.281E-03
0.177E+02 -.359E+00 -.758E+02 -.149E+02 0.156E+01 0.765E+02 -.295E+01 -.726E+00 -.133E+01 -.917E-04 -.547E-04 -.232E-03
0.815E+01 0.278E+00 0.375E+03 -.797E+01 -.102E+00 -.375E+03 -.196E+00 -.159E+00 0.269E+00 -.551E-04 -.513E-04 0.345E-03
-.941E+01 0.507E+01 -.216E+03 0.300E+01 -.239E+01 0.217E+03 0.648E+01 -.263E+01 -.104E+01 0.398E-04 -.107E-03 0.168E-04
-.302E+00 0.571E-01 0.747E+02 0.185E+00 -.263E+00 -.744E+02 0.122E-01 -.139E-01 0.658E-03 -.287E-04 0.622E-04 -.137E-03
-.349E+00 0.566E+01 0.228E+03 0.236E+00 -.531E+01 -.227E+03 0.945E-01 -.353E+00 -.282E+00 -.818E-05 0.241E-04 0.135E-03
0.182E+02 -.682E+02 -.467E+03 -.197E+02 0.663E+02 0.465E+03 0.205E+01 0.168E+01 0.281E+01 0.640E-05 0.148E-03 0.525E-03
0.314E+01 -.145E+02 0.509E+03 -.337E+01 0.171E+02 -.511E+03 0.231E+00 -.262E+01 0.159E+01 0.275E-04 0.126E-03 0.163E-03
0.104E+02 0.372E+01 -.102E+03 -.981E+01 -.402E+01 0.101E+03 -.313E+00 0.168E+00 0.616E+00 -.968E-04 0.443E-04 -.134E-03
0.662E+01 -.218E+01 0.374E+03 -.656E+01 0.217E+01 -.374E+03 -.748E-01 -.227E-01 0.352E+00 -.620E-04 0.694E-04 0.318E-03
0.130E+01 0.187E+02 -.272E+03 -.679E+00 -.180E+02 0.274E+03 -.539E+00 -.812E+00 -.115E+01 0.117E-04 0.985E-04 0.453E-04
-.379E+01 -.177E+01 0.813E+02 0.385E+01 0.131E+01 -.817E+02 -.422E-01 0.419E+00 0.229E+00 0.547E-04 -.780E-04 -.958E-04
-.646E+01 0.632E+01 0.227E+03 0.646E+01 -.603E+01 -.227E+03 0.794E-01 -.316E+00 0.222E+00 0.392E-05 -.191E-04 0.146E-03
-.468E+02 0.861E+02 -.491E+03 0.439E+02 -.824E+02 0.488E+03 0.292E+01 -.370E+01 0.240E+01 -.307E-04 -.855E-04 0.207E-03
-.587E+01 -.434E+01 0.511E+03 0.548E+01 0.713E+01 -.513E+03 0.430E+00 -.281E+01 0.155E+01 -.490E-05 -.900E-04 0.386E-03
0.157E+01 -.166E+02 -.650E+02 -.223E+01 0.178E+02 0.646E+02 0.355E+00 -.357E+00 0.123E+00 0.937E-04 -.666E-04 -.224E-03
-.126E+01 0.700E+00 0.381E+03 0.129E+01 -.679E+00 -.381E+03 -.187E-01 0.332E-01 -.356E+00 0.301E-04 -.617E-04 0.354E-03
-.101E+02 -.226E+02 -.227E+03 0.129E+02 0.224E+02 0.225E+03 -.269E+01 0.187E+00 0.144E+01 -.657E-05 -.784E-04 -.281E-05
-.270E+01 -.839E+01 0.747E+02 0.251E+01 0.741E+01 -.743E+02 0.121E+00 0.909E+00 -.232E+00 0.536E-04 0.905E-04 -.126E-03
0.185E-01 0.454E+01 0.232E+03 0.348E+00 -.432E+01 -.233E+03 -.311E+00 -.197E+00 0.226E+00 -.359E-05 0.341E-04 0.160E-03
-.342E+02 -.741E+02 -.475E+03 0.299E+02 0.755E+02 0.479E+03 0.397E+01 -.150E+01 -.388E+01 -.474E-05 0.981E-04 0.413E-03
-.662E+01 -.678E+01 0.512E+03 0.610E+01 0.957E+01 -.514E+03 0.568E+00 -.279E+01 0.157E+01 -.313E-05 0.135E-03 0.297E-03
-.322E+01 0.390E+01 -.103E+03 0.220E+01 -.538E+01 0.101E+03 0.134E+01 0.831E+00 0.230E+01 0.925E-04 0.339E-04 -.162E-03
-.265E+01 -.643E+01 0.385E+03 0.243E+01 0.607E+01 -.385E+03 0.216E+00 0.366E+00 -.940E-01 0.290E-04 0.818E-04 0.343E-03
-.242E+02 0.156E+02 -.279E+03 0.216E+02 -.163E+02 0.279E+03 0.263E+01 0.846E+00 0.677E+00 -.195E-04 0.656E-04 0.264E-04
-.262E+02 0.241E+02 -.553E+03 0.298E+02 -.235E+02 0.550E+03 -.361E+01 -.599E+00 0.252E+01 -.280E-04 0.325E-04 0.468E-03
-.354E+01 0.678E+02 -.571E+03 0.906E+00 -.661E+02 0.568E+03 0.254E+01 -.130E+01 0.325E+01 0.157E-04 -.116E-03 0.453E-03
0.567E+02 -.438E+02 -.584E+03 -.481E+02 0.408E+02 0.579E+03 -.827E+01 0.300E+01 0.532E+01 -.580E-04 0.760E-04 0.602E-03
0.765E+02 -.482E+02 0.903E+03 -.964E+02 0.413E+02 -.928E+03 0.198E+02 0.691E+01 0.256E+02 0.984E-04 -.115E-03 0.889E-04
0.518E+02 -.256E+02 -.115E+03 -.621E+02 0.377E+02 0.127E+03 0.102E+02 -.121E+02 -.130E+02 -.145E-03 -.111E-03 -.261E-03
0.108E+03 0.535E+01 0.458E+03 -.132E+03 -.707E+01 -.457E+03 0.240E+02 0.173E+01 -.312E+00 -.414E-04 -.874E-04 0.357E-03
0.842E+02 0.968E+02 -.344E+03 -.928E+02 -.107E+03 0.326E+03 0.850E+01 0.102E+02 0.188E+02 -.144E-04 -.248E-03 0.221E-03
-.379E+02 0.794E+02 0.863E+03 0.314E+02 -.108E+03 -.848E+03 0.656E+01 0.291E+02 -.145E+02 -.117E-04 -.264E-03 0.128E-03
-.624E+02 -.288E+02 0.699E+02 0.808E+02 0.384E+02 -.788E+02 -.184E+02 -.974E+01 0.888E+01 -.113E-03 -.128E-03 -.357E-03
-.857E+02 0.654E+01 0.447E+03 0.107E+03 -.911E+01 -.447E+03 -.211E+02 0.249E+01 -.126E+00 -.219E-04 -.585E-04 0.424E-03
0.216E+02 -.262E+02 -.627E+03 -.133E+02 0.131E+02 0.643E+03 -.831E+01 0.130E+02 -.162E+02 0.298E-04 0.473E-04 0.485E-03
0.167E+02 0.975E+02 0.708E+03 -.204E+02 -.120E+03 -.713E+03 0.370E+01 0.230E+02 0.431E+01 -.100E-03 -.707E-04 0.623E-03
0.629E+02 -.797E+01 -.940E+02 -.768E+02 0.496E+01 0.785E+02 0.134E+02 0.232E+01 0.167E+02 0.117E-03 -.102E-03 -.399E-03
0.167E+02 -.936E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.174E+01 -.212E+02 -.449E+01 -.822E-04 -.714E-04 0.532E-03
0.464E+02 -.850E+02 -.326E+03 -.517E+02 0.102E+03 0.343E+03 0.530E+01 -.172E+02 -.164E+02 -.106E-03 -.129E-03 -.201E-03
-.215E+02 0.975E+02 0.159E+03 0.283E+02 -.119E+03 -.150E+03 -.678E+01 0.217E+02 -.905E+01 -.213E-04 -.542E-04 -.103E-03
0.792E+02 0.881E+02 -.864E+03 -.823E+02 -.720E+02 0.895E+03 0.303E+01 -.161E+02 -.310E+02 0.141E-03 -.219E-03 0.435E-03
-.256E+02 -.455E+02 0.303E+03 0.321E+02 0.586E+02 -.314E+03 -.655E+01 -.131E+02 0.106E+02 -.263E-04 -.123E-03 0.380E-04
-.594E+02 0.111E+03 -.945E+03 0.633E+02 -.118E+03 0.967E+03 -.396E+01 0.710E+01 -.224E+02 -.544E-04 0.236E-04 0.467E-03
0.898E+02 -.468E+02 0.892E+03 -.116E+03 0.423E+02 -.912E+03 0.262E+02 0.446E+01 0.204E+02 0.232E-03 -.142E-03 0.508E-03
0.728E+02 -.452E+02 -.686E+02 -.882E+02 0.544E+02 0.779E+02 0.151E+02 -.899E+01 -.981E+01 -.112E-03 0.849E-04 -.321E-03
0.103E+03 -.252E+00 0.455E+03 -.127E+03 -.121E+01 -.455E+03 0.241E+02 0.152E+01 -.496E+00 -.254E-04 0.105E-03 0.377E-03
-.683E+02 -.760E+01 -.436E+03 0.844E+02 -.608E+01 0.423E+03 -.160E+02 0.138E+02 0.135E+02 0.220E-04 0.355E-03 0.273E-03
-.459E+02 0.852E+02 0.860E+03 0.401E+02 -.114E+03 -.844E+03 0.583E+01 0.288E+02 -.159E+02 0.279E-04 0.332E-03 0.612E-04
-.517E+02 -.408E+02 0.591E+02 0.662E+02 0.514E+02 -.700E+02 -.145E+02 -.105E+02 0.110E+02 -.126E-03 0.153E-03 -.209E-03
-.892E+02 0.386E+01 0.447E+03 0.111E+03 -.558E+01 -.447E+03 -.219E+02 0.169E+01 -.256E+00 -.354E-04 0.223E-04 0.408E-03
-.677E+02 0.801E+02 -.701E+03 0.881E+02 -.883E+02 0.718E+03 -.204E+02 0.819E+01 -.170E+02 -.318E-05 -.135E-04 0.424E-03
0.996E+01 0.949E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.224E+01 0.232E+02 0.241E+01 -.113E-03 0.217E-03 0.582E-03
0.461E+02 0.299E+02 -.145E+03 -.575E+02 -.339E+02 0.128E+03 0.115E+02 0.409E+01 0.170E+02 0.103E-03 0.118E-03 -.160E-03
0.183E+02 -.985E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.162E+01 -.211E+02 -.382E+01 -.107E-03 0.114E-03 0.422E-03
0.568E+02 0.915E+01 -.405E+03 -.685E+02 -.682E+01 0.422E+03 0.118E+02 -.236E+01 -.171E+02 -.951E-04 0.116E-03 -.842E-04
-.357E+02 0.767E+02 0.131E+03 0.451E+02 -.958E+02 -.118E+03 -.935E+01 0.192E+02 -.133E+02 -.349E-05 0.613E-04 -.150E-03
-.411E+02 -.394E+02 0.345E+03 0.520E+02 0.499E+02 -.361E+03 -.109E+02 -.104E+02 0.158E+02 -.171E-04 0.523E-04 0.110E-03
-.103E+03 -.651E+02 -.941E+03 0.113E+03 0.721E+02 0.965E+03 -.105E+02 -.687E+01 -.237E+02 0.453E-04 0.843E-04 0.829E-03
0.685E+02 -.479E+02 0.909E+03 -.899E+02 0.412E+02 -.934E+03 0.214E+02 0.665E+01 0.248E+02 -.176E-06 -.774E-04 0.283E-03
0.536E+02 -.178E+02 -.118E+03 -.667E+02 0.316E+02 0.132E+03 0.132E+02 -.138E+02 -.145E+02 0.184E-03 -.140E-03 -.309E-03
0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.108E+02 0.121E+02 0.798E-04 -.856E-04 0.483E-03
-.187E+02 0.110E+03 -.347E+03 0.831E+01 -.124E+03 0.329E+03 0.104E+02 0.145E+02 0.188E+02 0.132E-03 -.263E-03 0.894E-04
-.577E+02 0.823E+02 0.856E+03 0.544E+02 -.111E+03 -.839E+03 0.331E+01 0.289E+02 -.167E+02 0.146E-03 -.256E-03 0.309E-03
-.783E+02 -.456E+02 0.117E+03 0.964E+02 0.571E+02 -.130E+03 -.180E+02 -.115E+02 0.135E+02 0.759E-04 -.124E-03 -.307E-03
-.327E+02 0.437E+02 0.344E+03 0.398E+02 -.561E+02 -.329E+03 -.714E+01 0.124E+02 -.157E+02 0.992E-05 -.687E-04 0.302E-03
-.740E+02 -.104E+03 -.494E+03 0.835E+02 0.128E+03 0.488E+03 -.950E+01 -.238E+02 0.591E+01 -.122E-03 -.957E-04 0.368E-03
0.440E-01 0.701E+02 0.696E+03 0.381E+00 -.869E+02 -.700E+03 -.365E+00 0.168E+02 0.361E+01 0.878E-04 -.119E-03 0.546E-03
0.783E+01 0.622E+02 -.127E+03 -.120E+02 -.781E+02 0.113E+03 0.524E+01 0.156E+02 0.122E+02 -.161E-03 -.146E-03 -.122E-03
0.547E+01 -.823E+02 0.643E+03 -.829E+01 0.102E+03 -.638E+03 0.277E+01 -.197E+02 -.494E+01 0.562E-04 -.118E-03 0.664E-03
-.707E+01 -.145E+03 -.321E+03 -.367E+00 0.166E+03 0.335E+03 0.747E+01 -.211E+02 -.140E+02 0.174E-03 -.522E-04 -.183E-03
-.311E+02 0.590E+02 0.147E+03 0.362E+02 -.741E+02 -.135E+03 -.526E+01 0.152E+02 -.119E+02 -.659E-05 -.429E-04 -.229E-06
0.156E+02 0.210E+03 -.903E+03 -.214E+02 -.235E+03 0.919E+03 0.575E+01 0.242E+02 -.154E+02 -.578E-04 -.205E-03 0.555E-03
-.145E+02 -.617E+02 0.290E+03 0.179E+02 0.779E+02 -.299E+03 -.334E+01 -.163E+02 0.899E+01 0.510E-04 -.110E-03 0.532E-04
0.757E+02 0.113E+03 -.999E+03 -.888E+02 -.114E+03 0.103E+04 0.132E+02 0.134E+01 -.299E+02 0.111E-03 -.265E-03 0.824E-03
0.705E+02 -.469E+02 0.905E+03 -.927E+02 0.410E+02 -.929E+03 0.222E+02 0.589E+01 0.239E+02 -.244E-04 -.216E-03 0.686E-03
0.461E+02 -.587E+02 -.111E+03 -.573E+02 0.709E+02 0.126E+03 0.110E+02 -.121E+02 -.154E+02 0.207E-03 0.115E-03 -.405E-03
0.623E+02 0.448E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.120E+02 0.140E+02 0.602E-04 0.769E-04 0.534E-03
-.179E+02 0.577E+01 -.493E+03 0.191E+02 -.213E+02 0.482E+03 -.111E+01 0.155E+02 0.106E+02 -.625E-04 0.248E-03 0.356E-03
-.553E+02 0.822E+02 0.856E+03 0.509E+02 -.111E+03 -.840E+03 0.440E+01 0.289E+02 -.166E+02 0.847E-04 0.343E-03 0.356E-03
-.600E+02 -.361E+02 0.809E+02 0.751E+02 0.481E+02 -.938E+02 -.151E+02 -.119E+02 0.129E+02 0.439E-04 0.138E-03 -.129E-03
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.134E+02 0.286E-04 0.748E-04 0.309E-03
-.108E+03 0.581E+02 -.649E+03 0.127E+03 -.661E+02 0.656E+03 -.184E+02 0.805E+01 -.772E+01 -.129E-03 -.685E-04 0.160E-03
0.455E+01 0.491E+02 0.702E+03 -.461E+01 -.641E+02 -.705E+03 0.131E+00 0.150E+02 0.382E+01 0.919E-04 0.245E-03 0.456E-03
0.447E+02 0.633E+02 -.179E+03 -.583E+02 -.772E+02 0.163E+03 0.128E+02 0.143E+02 0.172E+02 -.474E-04 0.174E-03 -.239E-03
0.114E+01 -.922E+02 0.655E+03 -.332E+01 0.113E+03 -.651E+03 0.211E+01 -.205E+02 -.395E+01 0.846E-04 0.122E-03 0.540E-03
0.267E+02 0.172E+02 -.389E+03 -.369E+02 -.108E+02 0.402E+03 0.103E+02 -.641E+01 -.125E+02 0.131E-03 0.495E-04 -.864E-04
-.360E+02 0.228E+02 0.127E+03 0.457E+02 -.303E+02 -.113E+03 -.975E+01 0.742E+01 -.144E+02 -.101E-04 0.835E-04 -.232E-04
0.492E+02 -.925E+02 -.633E+03 -.607E+02 0.906E+02 0.611E+03 0.115E+02 0.194E+01 0.228E+02 0.801E-04 0.262E-03 0.777E-03
-.232E+02 -.527E+02 0.302E+03 0.288E+02 0.658E+02 -.313E+03 -.564E+01 -.131E+02 0.113E+02 0.408E-04 0.891E-04 0.105E-03
0.718E+02 -.133E+03 -.841E+03 -.765E+02 0.144E+03 0.857E+03 0.577E+01 -.120E+02 -.154E+02 -.229E-03 0.364E-03 0.100E-02
0.211E+02 0.933E+02 -.944E+03 -.164E+02 -.990E+02 0.963E+03 -.504E+01 0.608E+01 -.191E+02 -.647E-04 -.964E-04 0.918E-03
0.668E+01 -.239E+01 -.492E+03 -.283E+02 0.264E+02 0.484E+03 0.216E+02 -.241E+02 0.720E+01 0.123E-03 -.183E-03 0.367E-03
-.772E+02 -.161E+03 -.948E+03 0.104E+03 0.154E+03 0.976E+03 -.265E+02 0.679E+01 -.277E+02 -.270E-03 -.139E-03 0.290E-03
-.976E+02 0.833E+01 -.927E+03 0.119E+03 0.229E+02 0.937E+03 -.217E+02 -.312E+02 -.106E+02 -.113E-03 0.705E-05 0.108E-02
0.844E+02 -.149E+03 -.700E+03 -.966E+02 0.172E+03 0.673E+03 0.128E+02 -.225E+02 0.280E+02 0.108E-04 0.199E-03 0.881E-03
-.512E+02 0.239E+02 -.912E+03 0.312E+02 -.412E+02 0.932E+03 0.186E+02 0.179E+02 -.200E+02 -.174E-03 -.338E-04 0.489E-03
0.108E+03 -.113E+03 -.754E+03 -.135E+03 0.126E+03 0.770E+03 0.226E+02 -.113E+02 -.165E+02 -.441E-03 0.145E-03 0.699E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 0.199E-05 -.350E-04 0.129E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.235E-04 -.587E-04 0.158E-05
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 0.100E-04 0.402E-05 0.545E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.187E-04 0.557E-04 -.318E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.189E-05 -.379E-04 0.370E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.128E-04 -.636E-04 0.256E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.201E-04 -.157E-04 0.833E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.758E-05 0.619E-04 0.930E-05
-.317E+02 0.390E+02 -.274E+02 0.373E+02 -.421E+02 0.228E+02 -.562E+01 0.311E+01 0.451E+01 0.377E-05 -.259E-04 0.331E-04
0.457E+02 0.544E+02 -.957E+02 -.515E+02 -.591E+02 0.923E+02 0.579E+01 0.465E+01 0.340E+01 0.161E-05 -.240E-04 0.507E-04
0.479E+02 -.752E+02 -.145E+03 -.529E+02 0.819E+02 0.145E+03 0.502E+01 -.660E+01 0.548E+00 -.353E-04 -.370E-04 0.677E-04
-.251E+02 0.748E+02 -.162E+03 0.275E+02 -.826E+02 0.162E+03 -.240E+01 0.776E+01 -.426E+00 0.107E-04 0.368E-05 0.163E-03
0.288E+02 -.391E+01 -.199E+03 -.330E+02 0.139E+01 0.206E+03 0.417E+01 0.252E+01 -.662E+01 0.470E-05 0.201E-04 0.175E-03
-.871E+02 -.199E+02 -.157E+03 0.940E+02 0.221E+02 0.158E+03 -.759E+01 -.194E+01 -.141E+01 -.392E-04 -.466E-05 0.335E-04
-.524E+02 0.235E+02 -.158E+03 0.617E+02 -.286E+02 0.163E+03 -.723E+01 0.412E+01 -.473E+01 -.693E-04 0.296E-05 0.253E-04
0.462E+02 -.471E+02 -.879E+02 -.466E+02 0.473E+02 0.845E+02 0.256E+01 -.154E+01 0.543E+01 -.474E-04 0.345E-04 0.128E-03
-----------------------------------------------------------------------------------------------
-.114E+03 -.608E+02 0.801E+02 0.476E-12 0.270E-12 0.429E-11 0.114E+03 0.609E+02 -.801E+02 -.609E-03 -.245E-03 0.240E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 -0.000905 0.072633 0.112162
3.62532 1.19678 7.19420 -0.071962 -0.050516 -0.042611
2.95146 0.86033 14.26428 -0.046248 -0.053646 -0.086637
0.96230 3.86229 3.50492 -0.007293 -0.036883 0.008309
0.89405 3.71081 10.83523 -0.172914 0.474462 -0.619980
3.40850 3.60253 5.35461 -0.013793 0.016399 -0.050747
3.34598 3.38144 12.56658 0.071977 0.049175 0.146805
1.23929 6.13935 8.94711 -0.104962 -0.220219 0.239740
3.68274 6.07182 7.18273 -0.019728 0.000915 0.064653
3.19512 5.77029 14.46569 0.494962 -0.175370 0.329333
1.08982 8.71998 3.43246 -0.003125 -0.008686 -0.008574
0.84398 8.52481 10.85858 0.264676 -0.125013 -0.073952
3.48793 8.48349 5.35145 -0.012252 -0.030667 -0.057411
3.35031 8.18055 12.62710 0.085829 -0.108335 0.071333
6.07189 1.67656 9.05853 0.018128 -0.046562 -0.175152
8.45604 0.95268 7.21879 0.077145 -0.025169 -0.073397
7.93165 1.18357 14.44749 -0.000102 -0.012818 -0.009635
5.79779 3.58460 3.47826 0.036419 -0.021919 0.015265
5.83046 4.12716 10.79817 -0.305751 0.849995 -0.203424
8.23616 3.37556 5.37470 0.017713 0.053478 -0.055055
8.15095 3.43844 12.55451 0.035956 -0.014792 -0.024617
6.14379 6.60354 9.02142 -0.064637 -0.074794 0.144757
8.51838 5.88055 7.14556 0.055014 0.025045 0.053081
7.97489 6.39803 15.25274 -0.358283 -0.128753 -0.055405
5.86898 8.46188 3.45629 0.037988 0.001301 0.031552
5.73321 9.00119 10.85066 0.320162 -0.648507 0.579016
8.33456 8.27454 5.30321 0.004015 0.003300 -0.079464
8.18091 8.33803 12.75971 0.027920 0.087214 -0.058998
9.40335 3.77057 15.24555 0.065536 -0.061801 0.026731
5.29404 2.08847 15.21916 -0.089728 0.409662 0.241264
5.59157 4.96626 16.44517 0.294385 -0.000061 -0.583092
0.68013 0.15666 2.41968 -0.010138 -0.013922 0.007105
0.77674 0.28839 10.27115 -0.117096 0.019266 -0.090393
2.92021 2.35439 6.28671 0.004227 0.015290 0.019907
2.94206 1.82015 12.93788 -0.016312 0.003027 -0.050042
1.48725 2.62644 2.51923 0.007536 0.035878 -0.001316
1.50449 2.70336 9.72062 -0.021100 -0.159991 -0.086488
4.05737 4.77897 6.27447 0.021993 -0.079855 -0.023324
3.48034 4.26685 13.93821 -0.001484 -0.146639 -0.057285
4.51547 3.01862 4.31122 0.037258 -0.020814 -0.004611
4.35234 3.66185 11.25916 -0.521821 -0.682182 1.240909
2.15280 4.25210 4.55288 -0.046899 0.021563 0.002776
1.91328 3.96359 12.03341 0.029768 0.011376 0.001991
2.58763 0.69299 8.34567 0.032971 -0.004109 -0.032587
1.47640 0.69415 14.93450 -0.068712 0.001413 0.002002
0.11914 1.41836 7.87318 -0.042336 0.026905 -0.041976
8.73674 2.24255 15.42140 0.002662 0.054213 0.021222
0.47749 5.07869 2.56876 -0.005411 -0.010938 0.011014
0.67346 5.14452 10.10211 -0.264253 0.166461 -0.466400
2.98699 7.24018 6.28258 -0.015382 0.055482 -0.022185
3.67561 6.69687 13.19208 0.085630 0.098066 0.228343
1.59822 7.43957 2.49717 0.005309 -0.004905 0.007295
1.38621 7.59228 9.65365 -0.024384 0.123315 0.039165
4.09230 9.67716 6.28416 0.019086 -0.034695 0.007485
3.65801 9.20078 13.85712 -0.003697 -0.044314 -0.045423
4.62673 7.89546 4.34654 0.019520 0.003497 0.015127
4.26854 8.48829 11.32903 0.196283 0.058171 -0.176020
2.25809 9.11915 4.50065 -0.025808 0.026156 0.014444
1.80230 8.42585 12.17321 0.048103 -0.028713 0.014906
2.68258 5.63446 8.39551 0.065038 0.022392 -0.080430
0.26254 6.26723 7.65904 -0.014669 0.063300 -0.087875
9.00719 5.24582 15.90783 -0.002967 0.043825 0.070853
5.41966 9.63397 2.44706 0.010057 -0.012641 0.000723
5.59094 0.79048 10.34187 0.078009 -0.040254 0.223595
7.94797 1.90773 6.00750 -0.027708 0.032045 0.024259
7.63931 1.95220 13.02600 0.036028 0.010871 -0.011555
6.32127 2.31611 2.53522 -0.016677 0.020843 -0.001364
6.40232 3.17232 9.60885 0.082363 -0.059343 0.177804
8.54868 4.34355 6.64167 -0.013554 -0.094144 -0.047889
8.97300 4.17234 13.72564 0.039895 0.033652 0.000505
9.48451 3.21744 4.35364 0.059425 -0.030294 -0.015157
9.20524 3.18990 11.41077 1.058097 -0.322314 -1.734841
6.96219 3.95791 4.55639 -0.049592 0.014461 -0.001353
6.86065 4.24672 12.05359 0.032326 0.001411 -0.015663
7.37668 0.95853 8.42851 -0.082322 0.024472 0.064766
6.51136 0.94750 15.24919 -0.066911 -0.000631 -0.004116
4.93530 1.82047 7.91530 0.065329 0.015334 0.070267
3.82886 1.45664 15.51599 0.106869 -0.051416 -0.003062
5.38295 4.77343 2.47535 -0.007220 0.001586 -0.020725
5.71103 5.65066 10.26152 -0.185491 0.063960 -0.350573
8.03299 6.78748 5.88898 -0.033225 0.046184 -0.011672
8.13406 7.00061 13.71288 0.152075 -0.067255 0.084397
6.36138 7.17899 2.51733 0.011955 0.014046 0.001216
6.30128 8.10329 9.62575 -0.007583 0.112081 -0.066618
8.65088 9.21306 6.59520 0.009691 -0.033332 0.003074
8.63716 9.52962 13.90602 0.022578 0.031717 -0.003467
9.58184 8.14126 4.28272 0.069251 -0.025141 0.000215
9.10970 8.08260 11.38462 -0.768856 0.360024 1.690475
7.06457 8.87128 4.48811 -0.063403 0.041380 -0.016987
6.73710 8.83591 12.16371 0.045682 -0.002965 -0.000861
7.54638 6.06967 8.42733 -0.014486 -0.010432 -0.020165
6.52904 5.63229 15.26301 -0.046290 0.073667 0.125342
5.05150 6.64868 7.82851 -0.001790 0.019573 -0.060656
4.07333 5.81130 15.91267 1.005432 -0.901472 0.035284
5.51310 3.31969 16.25278 -0.423587 0.431522 -0.271024
5.27817 2.61807 13.65665 -0.012813 -0.097475 -0.032155
8.07774 7.59224 16.37041 0.055601 -0.065636 -0.011663
1.18123 3.56796 15.77522 -0.032463 -0.021917 -0.035592
1.64635 6.28632 14.68600 0.580151 -0.076898 0.330558
6.52886 4.85550 17.88233 -1.363411 0.646097 -0.482530
4.04536 6.37401 18.35641 -3.950288 2.224055 -1.160486
0.98784 1.10046 2.51593 0.002796 -0.016426 -0.010757
1.92887 2.91052 1.70251 0.007172 -0.015597 -0.000134
0.91756 5.97300 2.56970 0.009096 0.008298 -0.007487
2.02938 7.68826 1.66312 0.000116 -0.014249 0.010800
5.75480 0.82636 2.53414 0.003732 -0.014358 -0.025647
6.69750 2.58163 1.68004 0.000909 -0.011625 0.005326
5.75744 5.69562 2.54052 0.013692 0.016174 -0.007670
6.75099 7.43171 1.66419 0.005266 -0.018619 0.009142
5.99187 2.21636 13.11438 0.023616 -0.020274 -0.068637
0.79742 0.13903 14.50535 -0.055215 -0.025421 -0.013070
7.48116 8.35325 16.27637 0.000299 0.021711 -0.002887
1.44896 2.62613 15.81216 0.016416 0.007092 -0.001225
1.17208 5.97172 15.47812 0.013133 0.002100 0.070052
7.46500 5.11819 18.02409 -0.700378 0.302659 -0.574914
4.77099 5.96369 18.76704 2.091059 -0.938042 -0.139925
3.68143 6.60114 17.40280 2.206087 -1.406432 2.060687
-----------------------------------------------------------------------------------
total drift: 0.060307 0.059200 0.060973
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.9327963299 eV
energy without entropy= -844.9461216801 energy(sigma->0) = -844.93723811
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.989 0.505 2.126
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.606 0.926 0.472 2.004
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.945 0.468 2.034
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.508 2.102
14 0.624 0.987 0.517 2.127
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 0.623 0.987 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.939 0.463 2.020
25 0.629 0.983 0.500 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.939
29 0.623 0.956 0.474 2.053
30 0.627 0.974 0.491 2.092
31 0.597 0.841 0.381 1.819
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.000 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.008 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.984 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 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.001 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.234 2.994 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.999 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.241
76 1.241 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.244 2.971 0.008 4.223
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.973 0.005 4.206
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.974 0.006 4.221
93 1.231 3.007 0.005 4.242
94 1.241 2.903 0.004 4.148
95 1.233 2.979 0.005 4.217
96 1.246 2.982 0.011 4.239
97 1.243 2.955 0.011 4.209
98 1.246 2.956 0.011 4.213
99 1.246 2.950 0.010 4.206
100 1.235 2.933 0.008 4.177
101 1.218 2.988 0.010 4.215
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.148 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 0.151 0.006 0.000 0.157
115 0.146 0.005 0.000 0.152
116 0.160 0.007 0.001 0.168
117 0.122 0.005 0.000 0.127
--------------------------------------------------
tot 108.05 239.10 15.99 363.13
total amount of memory used by VASP MPI-rank0 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1072.566
User time (sec): 881.409
System time (sec): 191.157
Elapsed time (sec): 1072.864
Maximum memory used (kb): 944532.
Average memory used (kb): N/A
Minor page faults: 307556
Major page faults: 0
Voluntary context switches: 22652