iterations/neb0_image04_iter65_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 20:16:19
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.300 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.381 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.345 0.536- 43 1.64 39 1.64 35 1.66 41 1.67
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.336 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.67
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.837 0.539- 57 1.62 51 1.62 55 1.63 59 1.64
15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.821 0.656 0.650- 92 1.63 97 1.64 82 1.65 62 1.68
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.857 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.966 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.541 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.574 0.509 0.696- 92 1.63 95 1.63 100 1.65 94 1.66
32 0.070 0.016 0.103- 102 1.00 11 1.61
33 0.080 0.030 0.438- 12 1.62 1 1.63
34 0.300 0.242 0.268- 2 1.63 6 1.63
35 0.299 0.185 0.551- 3 1.64 7 1.66
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.357 0.436 0.595- 10 1.62 7 1.64
40 0.463 0.310 0.184- 6 1.63 18 1.63
41 0.447 0.376 0.481- 19 1.62 7 1.67
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.513- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.148 0.071 0.636- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.659- 17 1.65 29 1.67
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.386 0.688 0.566- 14 1.62 10 1.64
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.63
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 0.186 0.859 0.519- 14 1.64 12 1.64
60 0.275 0.578 0.358- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.925 0.539 0.680- 29 1.66 24 1.68
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.785 0.202 0.556- 17 1.64 21 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.923 0.429 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.57 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.437 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.666 0.100 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.391 0.148 0.661- 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 0.843 0.720 0.586- 28 1.64 24 1.65
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.885 0.980 0.594- 17 1.66 28 1.72
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.907 0.519- 28 1.64 26 1.67
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.676 0.574 0.648- 24 1.63 31 1.63
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.589 0.678- 31 1.66 10 1.67
95 0.563 0.343 0.691- 30 1.61 31 1.63
96 0.540 0.265 0.581- 110 0.98 30 1.65
97 0.830 0.778 0.698- 112 0.97 24 1.64
98 0.123 0.366 0.673- 113 0.98 29 1.62
99 0.183 0.650 0.633- 114 0.97 10 1.63
100 0.646 0.532 0.759- 115 0.97 31 1.65
101 0.404 0.627 0.790- 116 0.97 117 0.98
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.225 0.559- 96 0.98
111 0.078 0.013 0.619- 45 0.98
112 0.770 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.131 0.610 0.665- 99 0.97
115 0.745 0.538 0.759- 100 0.97
116 0.502 0.627 0.798- 101 0.97
117 0.403 0.657 0.750- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.126375450 0.128919810 0.385945400
0.372044600 0.122818360 0.307081140
0.300168720 0.087024680 0.608106900
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343075150 0.345028510 0.536133850
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.335546770 0.590450060 0.618618410
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345569000 0.836913460 0.539372640
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812671590 0.123717530 0.617304480
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837322200 0.354270160 0.536040770
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820502340 0.656233660 0.650290880
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840681870 0.857025000 0.544835690
0.965967760 0.387923660 0.651015030
0.540531780 0.215435470 0.648712580
0.574020350 0.509403480 0.695912110
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.299441240 0.184788240 0.551204540
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.356612840 0.436265150 0.594586010
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196928840 0.406901100 0.513378530
0.265553040 0.071117070 0.356231120
0.148389090 0.071067620 0.636474540
0.012226590 0.145558030 0.336063180
0.895581800 0.232326130 0.658890770
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.386011690 0.688199660 0.565611280
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.374738830 0.944278580 0.591071760
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186273540 0.858591610 0.519324170
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.925303700 0.538738040 0.679662240
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784506240 0.202069270 0.556430660
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.923080000 0.429352220 0.585853510
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704681000 0.436689620 0.514419490
0.757023620 0.098367930 0.359767150
0.666423310 0.099770830 0.651080770
0.506479600 0.186823210 0.337860890
0.391431800 0.148384050 0.661375990
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.842666940 0.719982750 0.585560500
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.884673670 0.980072660 0.594155140
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.692039010 0.906994880 0.519347580
0.774439330 0.622893030 0.359716800
0.675519340 0.573589270 0.647612550
0.518404930 0.682313640 0.334156250
0.429278330 0.588756160 0.678114150
0.563266700 0.342990860 0.691306900
0.539605280 0.264756740 0.581285540
0.829747630 0.777647460 0.698421280
0.122655250 0.366016220 0.672509600
0.182962090 0.649601140 0.633322770
0.645837460 0.531571770 0.758834240
0.404314750 0.626935310 0.790110020
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
0.614988740 0.225316940 0.558711370
0.078080130 0.013334360 0.618875260
0.770395230 0.857208960 0.695090060
0.149431830 0.269192320 0.674549460
0.130762960 0.610181980 0.664649700
0.745498190 0.537903990 0.759353190
0.501955820 0.627448010 0.798396830
0.402565080 0.657207410 0.750195550
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
0.30016872 0.08702468 0.60810690
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34307515 0.34502851 0.53613385
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33554677 0.59045006 0.61861841
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34556900 0.83691346 0.53937264
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81267159 0.12371753 0.61730448
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83732220 0.35427016 0.53604077
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82050234 0.65623366 0.65029088
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84068187 0.85702500 0.54483569
0.96596776 0.38792366 0.65101503
0.54053178 0.21543547 0.64871258
0.57402035 0.50940348 0.69591211
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.29944124 0.18478824 0.55120454
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35661284 0.43626515 0.59458601
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19692884 0.40690110 0.51337853
0.26555304 0.07111707 0.35623112
0.14838909 0.07106762 0.63647454
0.01222659 0.14555803 0.33606318
0.89558180 0.23232613 0.65889077
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38601169 0.68819966 0.56561128
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37473883 0.94427858 0.59107176
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18627354 0.85859161 0.51932417
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92530370 0.53873804 0.67966224
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78450624 0.20206927 0.55643066
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92308000 0.42935222 0.58585351
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70468100 0.43668962 0.51441949
0.75702362 0.09836793 0.35976715
0.66642331 0.09977083 0.65108077
0.50647960 0.18682321 0.33786089
0.39143180 0.14838405 0.66137599
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84266694 0.71998275 0.58556050
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88467367 0.98007266 0.59415514
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69203901 0.90699488 0.51934758
0.77443933 0.62289303 0.35971680
0.67551934 0.57358927 0.64761255
0.51840493 0.68231364 0.33415625
0.42927833 0.58875616 0.67811415
0.56326670 0.34299086 0.69130690
0.53960528 0.26475674 0.58128554
0.82974763 0.77764746 0.69842128
0.12265525 0.36601622 0.67250960
0.18296209 0.64960114 0.63332277
0.64583746 0.53157177 0.75883424
0.40431475 0.62693531 0.79011002
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
0.61498874 0.22531694 0.55871137
0.07808013 0.01333436 0.61887526
0.77039523 0.85720896 0.69509006
0.14943183 0.26919232 0.67454946
0.13076296 0.61018198 0.66464970
0.74549819 0.53790399 0.75935319
0.50195582 0.62744801 0.79839683
0.40256508 0.65720741 0.75019555
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.92494006 0.84799633 14.24653386
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34303405 3.36206821 12.56037227
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.26967510 5.75353433 14.49279415
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36733492 8.15515257 12.63624961
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.91893203 1.20554320 14.46201182
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15913546 3.45212181 12.55819163
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99523736 6.39455078 15.23480664
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.19187316 8.35112585 12.76423620
9.41269896 3.78005228 15.25177180
5.26711463 2.09927216 15.19783074
5.59343798 4.96379052 16.30360622
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.91785126 1.80063574 12.91344358
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.47494963 4.25110723 13.92977077
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91893763 3.96497453 12.02726792
2.58763380 0.69298749 8.34566869
1.44595078 0.69250563 14.91112185
0.11913981 1.41836402 7.87318064
8.72683565 2.26386016 15.43628211
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.76142143 6.70603771 13.25096007
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65157508 9.20135265 13.84744005
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81510898 8.36639140 12.16656047
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01645535 5.24963586 15.92290947
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64447984 1.96902763 13.03587944
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.99478691 4.18374542 13.72518856
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86663716 4.25524340 12.05165520
7.37668040 0.95852859 8.42850966
6.49384199 0.97219889 15.25331193
4.93529930 1.82046514 7.91529682
3.81423672 1.44590167 15.49450505
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.21121632 7.01574231 13.71832401
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62054334 9.55014162 13.91967649
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74344957 8.83804835 12.16710891
7.54638465 6.06966901 8.42733008
6.58247662 5.58923740 15.17205959
5.05150353 6.64868245 7.82850569
4.18302542 5.73702843 15.88664131
5.48865097 3.34221270 16.19571683
5.25808652 2.57987440 13.61817162
8.08532643 7.57764570 16.36239025
1.19519201 3.56657917 15.75533971
1.78284115 6.32992138 14.83728319
6.29324688 5.17980543 17.77772575
3.93977230 6.10905828 18.51044471
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
5.99264708 2.19556036 13.08931119
0.76083777 0.12993427 14.49881155
7.50697765 8.35291841 16.28434750
1.45611157 2.62309611 15.80312889
1.27419613 5.94580847 15.57120048
7.26437292 5.24150861 17.78988354
4.89121814 6.11405419 18.70458545
3.92272296 6.40403931 17.57534128
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1354
Maximum index for augmentation-charges 1352 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4237774E+04 (-0.2386772E+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 = 46156.13085400
-Hartree energ DENC = -76258.91386549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21452479
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00252694
eigenvalues EBANDS = -1932.71494299
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.77395977 eV
energy without entropy = 4237.77648671 energy(sigma->0) = 4237.77480208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4666603E+04 (-0.4570068E+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 = 46156.13085400
-Hartree energ DENC = -76258.91386549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21452479
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02538436
eigenvalues EBANDS = -6599.34616478
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.82935072 eV
energy without entropy = -428.85473509 energy(sigma->0) = -428.83781218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140607E+03 (-0.5118147E+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 = 46156.13085400
-Hartree energ DENC = -76258.91386549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21452479
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01226137
eigenvalues EBANDS = -7113.39369730
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.89000623 eV
energy without entropy = -942.90226760 energy(sigma->0) = -942.89409336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1231342E+02 (-0.1226716E+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 = 46156.13085400
-Hartree energ DENC = -76258.91386549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21452479
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01220796
eigenvalues EBANDS = -7125.70706831
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.20343065 eV
energy without entropy = -955.21563861 energy(sigma->0) = -955.20749997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4052171E+00 (-0.4046674E+00)
number of electron 559.9999924 magnetization
augmentation part 51.8959695 magnetization
Broyden mixing:
rms(total) = 0.81276E+01 rms(broyden)= 0.81219E+01
rms(prec ) = 0.84391E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.13085400
-Hartree energ DENC = -76258.91386549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21452479
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01218448
eigenvalues EBANDS = -7126.11226194
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.60864777 eV
energy without entropy = -955.62083225 energy(sigma->0) = -955.61270926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081141E+03 (-0.4705606E+02)
number of electron 559.9999942 magnetization
augmentation part 42.2574080 magnetization
Broyden mixing:
rms(total) = 0.37644E+01 rms(broyden)= 0.37621E+01
rms(prec ) = 0.37970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1353
1.1353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.13085400
-Hartree energ DENC = -77563.29435644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.14346200
PAW double counting = 45922.95114541 -45526.32762839
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5773.82677610
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.49453269 eV
energy without entropy = -847.50612853 energy(sigma->0) = -847.49839797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4631646E+00 (-0.1443753E+01)
number of electron 559.9999942 magnetization
augmentation part 41.5761318 magnetization
Broyden mixing:
rms(total) = 0.14605E+01 rms(broyden)= 0.14603E+01
rms(prec ) = 0.14885E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2784
1.2784 1.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.13085400
-Hartree energ DENC = -77771.91189021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.31664956
PAW double counting = 65612.65361825 -65215.71379535
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5576.23557116
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03136809 eV
energy without entropy = -847.04296393 energy(sigma->0) = -847.03523337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3331330E+00 (-0.9586987E-01)
number of electron 559.9999942 magnetization
augmentation part 41.7870555 magnetization
Broyden mixing:
rms(total) = 0.59396E+00 rms(broyden)= 0.59395E+00
rms(prec ) = 0.61124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5580
1.0864 1.0864 2.5012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.13085400
-Hartree energ DENC = -77868.86685334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.27031634
PAW double counting = 75636.02346783 -75239.14918010
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5482.83560668
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69823511 eV
energy without entropy = -846.70983096 energy(sigma->0) = -846.70210039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4752746E-01 (-0.4074216E-01)
number of electron 559.9999942 magnetization
augmentation part 41.7132064 magnetization
Broyden mixing:
rms(total) = 0.85543E-01 rms(broyden)= 0.85497E-01
rms(prec ) = 0.96240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5024
2.5204 1.0384 1.0384 1.4126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.13085400
-Hartree energ DENC = -77993.44969333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17256674
PAW double counting = 83490.49670032 -83094.19232511
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5363.53757712
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65070765 eV
energy without entropy = -846.66230350 energy(sigma->0) = -846.65457293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5275504E-02 (-0.7404440E-02)
number of electron 559.9999942 magnetization
augmentation part 41.6691988 magnetization
Broyden mixing:
rms(total) = 0.59435E-01 rms(broyden)= 0.59404E-01
rms(prec ) = 0.67737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3815
2.5536 1.6580 1.0271 1.0271 0.6415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.13085400
-Hartree energ DENC = -78017.12615759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73097742
PAW double counting = 83050.47044765 -82654.12894602
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5340.46192546
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65598315 eV
energy without entropy = -846.66757900 energy(sigma->0) = -846.65984843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.8898536E-03 (-0.6641051E-03)
number of electron 559.9999942 magnetization
augmentation part 41.6830095 magnetization
Broyden mixing:
rms(total) = 0.34251E-01 rms(broyden)= 0.34248E-01
rms(prec ) = 0.43170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4703
2.5052 2.2228 1.0344 1.0344 1.0126 1.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.13085400
-Hartree energ DENC = -78027.76472032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83223903
PAW double counting = 82847.76917279 -82451.34681740
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5330.00458823
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65509330 eV
energy without entropy = -846.66668915 energy(sigma->0) = -846.65895858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.2707118E-03 (-0.7154509E-03)
number of electron 559.9999942 magnetization
augmentation part 41.6832483 magnetization
Broyden mixing:
rms(total) = 0.11981E-01 rms(broyden)= 0.11968E-01
rms(prec ) = 0.21220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4968
2.9278 2.5217 1.1435 1.1435 0.9003 0.9202 0.9202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.13085400
-Hartree energ DENC = -78045.19234888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97588499
PAW double counting = 82525.07621825 -82128.58788296
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5312.78685626
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65536401 eV
energy without entropy = -846.66695986 energy(sigma->0) = -846.65922929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.2892118E-02 (-0.4470550E-03)
number of electron 559.9999942 magnetization
augmentation part 41.6885705 magnetization
Broyden mixing:
rms(total) = 0.13701E-01 rms(broyden)= 0.13695E-01
rms(prec ) = 0.17926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5020
3.1234 2.5439 1.1397 1.1397 1.1435 1.1435 0.8910 0.8910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.13085400
-Hartree energ DENC = -78058.20686123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04670270
PAW double counting = 82421.24070666 -82024.70146867
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5299.89695642
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65825613 eV
energy without entropy = -846.66985198 energy(sigma->0) = -846.66212141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3980648E-02 (-0.3071995E-03)
number of electron 559.9999942 magnetization
augmentation part 41.6883452 magnetization
Broyden mixing:
rms(total) = 0.96981E-02 rms(broyden)= 0.96895E-02
rms(prec ) = 0.12584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5794
3.4425 2.4666 2.0869 1.1288 1.1288 1.0308 0.9139 1.0081 1.0081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.13085400
-Hartree energ DENC = -78065.90442872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07352478
PAW double counting = 82466.88814068 -82070.34585775
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5292.23323660
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66223677 eV
energy without entropy = -846.67383263 energy(sigma->0) = -846.66610206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4586883E-02 (-0.1108878E-03)
number of electron 559.9999942 magnetization
augmentation part 41.6861704 magnetization
Broyden mixing:
rms(total) = 0.34539E-02 rms(broyden)= 0.34480E-02
rms(prec ) = 0.55249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7046
4.7759 2.7536 2.4938 1.0843 1.0843 1.0755 1.0755 0.9072 0.9072 0.8884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.13085400
-Hartree energ DENC = -78074.30753357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10898339
PAW double counting = 82562.37929546 -82165.84513271
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.86205706
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66682366 eV
energy without entropy = -846.67841951 energy(sigma->0) = -846.67068894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2437536E-02 (-0.4636791E-04)
number of electron 559.9999942 magnetization
augmentation part 41.6847920 magnetization
Broyden mixing:
rms(total) = 0.37586E-02 rms(broyden)= 0.37573E-02
rms(prec ) = 0.44640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7223
5.3452 2.8219 2.4780 1.0346 1.0346 1.2394 1.0343 1.0343 1.0961 0.9045
0.9222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.13085400
-Hartree energ DENC = -78079.11616333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11622249
PAW double counting = 82585.94063611 -82189.41084836
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5279.05872894
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66926119 eV
energy without entropy = -846.68085704 energy(sigma->0) = -846.67312648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1170081E-02 (-0.2281458E-04)
number of electron 559.9999942 magnetization
augmentation part 41.6848557 magnetization
Broyden mixing:
rms(total) = 0.25277E-02 rms(broyden)= 0.25258E-02
rms(prec ) = 0.30027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7149
5.6408 2.8080 2.4554 1.0078 1.0078 1.3588 1.2429 1.2429 1.0516 1.0516
0.8554 0.8554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.13085400
-Hartree energ DENC = -78080.41834790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11114831
PAW double counting = 82569.50361349 -82172.97470809
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.75175792
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67043127 eV
energy without entropy = -846.68202713 energy(sigma->0) = -846.67429656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.6936849E-03 (-0.3134281E-05)
number of electron 559.9999942 magnetization
augmentation part 41.6851530 magnetization
Broyden mixing:
rms(total) = 0.13941E-02 rms(broyden)= 0.13939E-02
rms(prec ) = 0.17778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8630
6.8249 3.1656 2.5389 2.4816 0.9747 0.9747 1.1872 1.1872 1.0405 1.0405
0.8940 0.9547 0.9547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.13085400
-Hartree energ DENC = -78081.07707983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10774096
PAW double counting = 82558.08016763 -82161.55160766
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.08996690
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67112496 eV
energy without entropy = -846.68272081 energy(sigma->0) = -846.67499024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5877776E-03 (-0.4057272E-05)
number of electron 559.9999942 magnetization
augmentation part 41.6854886 magnetization
Broyden mixing:
rms(total) = 0.72584E-03 rms(broyden)= 0.72512E-03
rms(prec ) = 0.88071E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8566
7.1224 3.4343 2.5976 2.4942 0.9948 0.9948 1.2038 1.2038 1.0189 1.0189
0.8678 0.8678 1.0865 1.0865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.13085400
-Hartree energ DENC = -78081.83484634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10529444
PAW double counting = 82552.20980467 -82155.68214689
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.32943945
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67171274 eV
energy without entropy = -846.68330859 energy(sigma->0) = -846.67557802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.1050668E-03 (-0.3051479E-05)
number of electron 559.9999942 magnetization
augmentation part 41.6852217 magnetization
Broyden mixing:
rms(total) = 0.65193E-03 rms(broyden)= 0.65085E-03
rms(prec ) = 0.73072E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8232
7.3809 3.6070 2.7969 2.4813 1.2592 1.2592 0.9891 0.9891 1.2099 0.9256
0.9256 1.0092 1.0092 0.8480 0.6577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.13085400
-Hartree energ DENC = -78081.98792055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10777008
PAW double counting = 82553.51710094 -82156.98957275
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.17881637
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67181780 eV
energy without entropy = -846.68341366 energy(sigma->0) = -846.67568309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4406214E-04 (-0.3236623E-06)
number of electron 559.9999942 magnetization
augmentation part 41.6853350 magnetization
Broyden mixing:
rms(total) = 0.57868E-03 rms(broyden)= 0.57864E-03
rms(prec ) = 0.62548E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8435
7.5212 3.8566 2.8242 2.4592 1.8151 0.9770 0.9770 1.2068 1.2068 0.9712
0.9712 1.0580 1.0580 0.8615 0.8662 0.8662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.13085400
-Hartree energ DENC = -78082.04378376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10798133
PAW double counting = 82553.07016452 -82156.54152930
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.12431550
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67186187 eV
energy without entropy = -846.68345772 energy(sigma->0) = -846.67572715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2275725E-04 (-0.2231229E-06)
number of electron 559.9999942 magnetization
augmentation part 41.6853813 magnetization
Broyden mixing:
rms(total) = 0.26272E-03 rms(broyden)= 0.26262E-03
rms(prec ) = 0.29409E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9062
7.8493 4.6984 2.9403 2.4995 2.2588 0.9917 0.9917 1.2028 1.2028 1.0396
1.0396 1.0418 1.0418 0.8482 0.8482 0.9551 0.9551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.13085400
-Hartree energ DENC = -78082.08674705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10848118
PAW double counting = 82555.57186272 -82159.04253466
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.08256765
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67188462 eV
energy without entropy = -846.68348047 energy(sigma->0) = -846.67574991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.7254188E-05 (-0.1640445E-06)
number of electron 559.9999942 magnetization
augmentation part 41.6853813 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.13085400
-Hartree energ DENC = -78082.13203432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10918738
PAW double counting = 82556.11723502 -82159.58771366
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.03818714
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67189188 eV
energy without entropy = -846.68348773 energy(sigma->0) = -846.67575716
--------------------------------------------------------------------------------------------------------
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 -90.3169 2 -90.3002 3 -90.2326 4 -89.9531 5 -90.0624
6 -90.2200 7 -90.4194 8 -90.1761 9 -90.2396 10 -90.2114
11 -89.9280 12 -90.4463 13 -90.2083 14 -90.3450 15 -90.4535
16 -90.2820 17 -91.1860 18 -89.9669 19 -90.3920 20 -90.1915
21 -90.4721 22 -90.2382 23 -90.1700 24 -90.6808 25 -89.9486
26 -90.5822 27 -90.1865 28 -91.2203 29 -90.8065 30 -90.6204
31 -90.5955 32 -75.4437 33 -76.3442 34 -76.1513 35 -76.0333
36 -76.4542 37 -76.1212 38 -76.1421 39 -75.8973 40 -76.0601
41 -76.2352 42 -76.0689 43 -75.7482 44 -76.1975 45 -76.3361
46 -76.2012 47 -76.7655 48 -75.4690 49 -75.9814 50 -76.1016
51 -76.1795 52 -76.4258 53 -76.1854 54 -76.1594 55 -76.2015
56 -76.0494 57 -76.3211 58 -76.0504 59 -76.3550 60 -76.1169
61 -76.0686 62 -76.5700 63 -75.4736 64 -76.5076 65 -76.1336
66 -76.9331 67 -76.5066 68 -76.4256 69 -76.1157 70 -76.6075
71 -76.0712 72 -76.3647 73 -76.0552 74 -76.5404 75 -76.2721
76 -76.7779 77 -76.2889 78 -76.3707 79 -75.4943 80 -76.1036
81 -76.0879 82 -76.5665 83 -76.4924 84 -76.2408 85 -76.1603
86 -76.9291 87 -76.0485 88 -76.5359 89 -76.0392 90 -76.4782
91 -76.1762 92 -76.2470 93 -76.1860 94 -76.2885 95 -76.5687
96 -76.5156 97 -76.3802 98 -76.3624 99 -76.0210 100 -76.3419
101 -74.7287 102 -38.9307 103 -40.6627 104 -38.9653 105 -40.6227
106 -38.9444 107 -40.7104 108 -38.9702 109 -40.6951 110 -40.4571
111 -40.3319 112 -40.6550 113 -40.2353 114 -40.1145 115 -40.5763
116 -38.7887 117 -38.7385
E-fermi : -1.2773 XC(G=0): -6.1373 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4426 2.00000
2 -21.8683 2.00000
3 -21.8588 2.00000
4 -21.7599 2.00000
5 -21.6381 2.00000
6 -21.6103 2.00000
7 -21.5632 2.00000
8 -21.4801 2.00000
9 -21.4595 2.00000
10 -21.4114 2.00000
11 -21.3896 2.00000
12 -21.3597 2.00000
13 -21.3075 2.00000
14 -21.2302 2.00000
15 -21.1274 2.00000
16 -21.1076 2.00000
17 -21.0896 2.00000
18 -21.0787 2.00000
19 -21.0345 2.00000
20 -21.0170 2.00000
21 -20.9574 2.00000
22 -20.8821 2.00000
23 -20.8783 2.00000
24 -20.7848 2.00000
25 -20.7732 2.00000
26 -20.7256 2.00000
27 -20.6309 2.00000
28 -20.5753 2.00000
29 -20.5398 2.00000
30 -20.5055 2.00000
31 -20.4347 2.00000
32 -20.4188 2.00000
33 -20.4095 2.00000
34 -20.3667 2.00000
35 -20.3419 2.00000
36 -20.3337 2.00000
37 -20.3084 2.00000
38 -20.2529 2.00000
39 -20.1947 2.00000
40 -20.1641 2.00000
41 -20.1527 2.00000
42 -20.1371 2.00000
43 -20.1180 2.00000
44 -20.0719 2.00000
45 -20.0553 2.00000
46 -20.0253 2.00000
47 -20.0056 2.00000
48 -19.9707 2.00000
49 -19.9533 2.00000
50 -19.9306 2.00000
51 -19.9159 2.00000
52 -19.8981 2.00000
53 -19.8825 2.00000
54 -19.8578 2.00000
55 -19.8469 2.00000
56 -19.8141 2.00000
57 -19.8063 2.00000
58 -19.7820 2.00000
59 -19.7633 2.00000
60 -19.7405 2.00000
61 -19.7325 2.00000
62 -19.6964 2.00000
63 -19.6907 2.00000
64 -19.6816 2.00000
65 -19.6613 2.00000
66 -19.6554 2.00000
67 -19.5790 2.00000
68 -19.5497 2.00000
69 -19.5419 2.00000
70 -19.3979 2.00000
71 -11.7197 2.00000
72 -11.3024 2.00000
73 -11.1780 2.00000
74 -10.9916 2.00000
75 -10.9402 2.00000
76 -10.9114 2.00000
77 -10.8820 2.00000
78 -10.7811 2.00000
79 -10.7729 2.00000
80 -10.7409 2.00000
81 -10.5009 2.00000
82 -10.1181 2.00000
83 -10.0084 2.00000
84 -9.9809 2.00000
85 -9.9749 2.00000
86 -9.9478 2.00000
87 -9.9353 2.00000
88 -9.8736 2.00000
89 -9.8623 2.00000
90 -9.7209 2.00000
91 -9.6565 2.00000
92 -9.5136 2.00000
93 -9.1618 2.00000
94 -9.0784 2.00000
95 -8.9570 2.00000
96 -8.9278 2.00000
97 -8.8666 2.00000
98 -8.8347 2.00000
99 -8.7793 2.00000
100 -8.7411 2.00000
101 -8.7275 2.00000
102 -8.6447 2.00000
103 -8.5983 2.00000
104 -8.5207 2.00000
105 -8.4668 2.00000
106 -8.3831 2.00000
107 -8.3317 2.00000
108 -8.2727 2.00000
109 -8.1796 2.00000
110 -8.1214 2.00000
111 -8.1174 2.00000
112 -8.0463 2.00000
113 -8.0272 2.00000
114 -7.9977 2.00000
115 -7.9846 2.00000
116 -7.9524 2.00000
117 -7.9495 2.00000
118 -7.9146 2.00000
119 -7.8961 2.00000
120 -7.8901 2.00000
121 -7.8730 2.00000
122 -7.8352 2.00000
123 -7.8141 2.00000
124 -7.7783 2.00000
125 -7.7335 2.00000
126 -7.6973 2.00000
127 -7.6833 2.00000
128 -7.6478 2.00000
129 -7.6022 2.00000
130 -7.5776 2.00000
131 -7.5496 2.00000
132 -7.5231 2.00000
133 -7.4818 2.00000
134 -7.4746 2.00000
135 -7.4240 2.00000
136 -7.3669 2.00000
137 -7.2801 2.00000
138 -7.2725 2.00000
139 -7.2102 2.00000
140 -7.1333 2.00000
141 -6.9472 2.00000
142 -6.6503 2.00000
143 -6.2683 2.00000
144 -6.0071 2.00000
145 -5.9385 2.00000
146 -5.8062 2.00000
147 -5.7539 2.00000
148 -5.7285 2.00000
149 -5.6834 2.00000
150 -5.6709 2.00000
151 -5.6237 2.00000
152 -5.6133 2.00000
153 -5.5585 2.00000
154 -5.5217 2.00000
155 -5.4972 2.00000
156 -5.4651 2.00000
157 -5.4529 2.00000
158 -5.4417 2.00000
159 -5.3963 2.00000
160 -5.3920 2.00000
161 -5.3758 2.00000
162 -5.3559 2.00000
163 -5.3428 2.00000
164 -5.3102 2.00000
165 -5.2433 2.00000
166 -5.2367 2.00000
167 -5.2103 2.00000
168 -5.1665 2.00000
169 -5.0961 2.00000
170 -5.0699 2.00000
171 -5.0524 2.00000
172 -5.0329 2.00000
173 -5.0182 2.00000
174 -5.0010 2.00000
175 -4.9714 2.00000
176 -4.9366 2.00000
177 -4.9106 2.00000
178 -4.9029 2.00000
179 -4.8717 2.00000
180 -4.8514 2.00000
181 -4.8295 2.00000
182 -4.8121 2.00000
183 -4.7982 2.00000
184 -4.7887 2.00000
185 -4.7423 2.00000
186 -4.7288 2.00000
187 -4.7048 2.00000
188 -4.7026 2.00000
189 -4.6842 2.00000
190 -4.6705 2.00000
191 -4.6293 2.00000
192 -4.6119 2.00000
193 -4.5870 2.00000
194 -4.5750 2.00000
195 -4.5354 2.00000
196 -4.5116 2.00000
197 -4.4994 2.00000
198 -4.4621 2.00000
199 -4.4400 2.00000
200 -4.4236 2.00000
201 -4.3969 2.00000
202 -4.3776 2.00000
203 -4.3564 2.00000
204 -4.3250 2.00000
205 -4.3185 2.00000
206 -4.2889 2.00000
207 -4.2807 2.00000
208 -4.2454 2.00000
209 -4.2357 2.00000
210 -4.2106 2.00000
211 -4.1787 2.00000
212 -4.1456 2.00000
213 -4.1292 2.00000
214 -4.0996 2.00000
215 -4.0724 2.00000
216 -4.0352 2.00000
217 -4.0208 2.00000
218 -3.9772 2.00000
219 -3.9526 2.00000
220 -3.9322 2.00000
221 -3.9096 2.00000
222 -3.9020 2.00000
223 -3.8635 2.00000
224 -3.8456 2.00000
225 -3.8296 2.00000
226 -3.8231 2.00000
227 -3.7945 2.00000
228 -3.7746 2.00000
229 -3.7416 2.00000
230 -3.7319 2.00000
231 -3.7134 2.00000
232 -3.6972 2.00000
233 -3.6600 2.00000
234 -3.6427 2.00000
235 -3.6140 2.00000
236 -3.6031 2.00000
237 -3.5654 2.00000
238 -3.5481 2.00000
239 -3.5210 2.00000
240 -3.4984 2.00000
241 -3.4737 2.00000
242 -3.4593 2.00000
243 -3.4246 2.00000
244 -3.4066 2.00000
245 -3.3899 2.00000
246 -3.3732 2.00000
247 -3.3442 2.00000
248 -3.3300 2.00000
249 -3.3158 2.00000
250 -3.2914 2.00000
251 -3.2679 2.00000
252 -3.2452 2.00000
253 -3.2302 2.00000
254 -3.2035 2.00000
255 -3.1812 2.00000
256 -3.1428 2.00000
257 -3.1339 2.00000
258 -3.1188 2.00000
259 -3.0841 2.00000
260 -3.0792 2.00000
261 -3.0570 2.00000
262 -3.0331 2.00000
263 -3.0299 2.00000
264 -3.0072 2.00000
265 -2.9806 2.00000
266 -2.9641 2.00000
267 -2.9409 2.00000
268 -2.9203 2.00000
269 -2.8667 2.00000
270 -2.8393 2.00000
271 -2.8052 2.00000
272 -2.7383 2.00000
273 -2.7008 2.00000
274 -2.6793 2.00000
275 -2.6538 2.00000
276 -2.5627 2.00000
277 -2.5029 2.00000
278 -2.4835 2.00000
279 -2.4270 2.00000
280 -1.4456 1.99980
281 2.5332 -0.00000
282 3.1310 -0.00000
283 3.6273 -0.00000
284 4.0210 -0.00000
285 4.3476 0.00000
286 4.4594 0.00000
287 4.4924 0.00000
288 4.5320 0.00000
289 4.6249 0.00000
290 4.8445 0.00000
291 4.8848 0.00000
292 5.0542 0.00000
293 5.1590 0.00000
294 5.1883 0.00000
295 5.2340 0.00000
296 5.2909 0.00000
297 5.3590 0.00000
298 5.3898 0.00000
299 5.4614 0.00000
300 5.5087 0.00000
301 5.6265 0.00000
302 5.6556 0.00000
303 5.6843 0.00000
304 5.7568 0.00000
305 5.8584 0.00000
306 5.8819 0.00000
307 5.9847 0.00000
308 6.0150 0.00000
309 6.0821 0.00000
310 6.0984 0.00000
311 6.2104 0.00000
312 6.2191 0.00000
313 6.2369 0.00000
314 6.2660 0.00000
315 6.3284 0.00000
316 6.3419 0.00000
317 6.3697 0.00000
318 6.4105 0.00000
319 6.4256 0.00000
320 6.4867 0.00000
321 6.5378 0.00000
322 6.5759 0.00000
323 6.6008 0.00000
324 6.6342 0.00000
325 6.6410 0.00000
326 6.6567 0.00000
327 6.6811 0.00000
328 6.7607 0.00000
329 6.7689 0.00000
330 6.8016 0.00000
331 6.8232 0.00000
332 6.8489 0.00000
333 6.8773 0.00000
334 6.8916 0.00000
335 6.9102 0.00000
336 6.9374 0.00000
337 6.9933 0.00000
338 7.0290 0.00000
339 7.0682 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4255 2.00000
2 -21.9378 2.00000
3 -21.7972 2.00000
4 -21.7310 2.00000
5 -21.6929 2.00000
6 -21.5892 2.00000
7 -21.5492 2.00000
8 -21.5038 2.00000
9 -21.4317 2.00000
10 -21.3757 2.00000
11 -21.3373 2.00000
12 -21.3163 2.00000
13 -21.2987 2.00000
14 -21.2921 2.00000
15 -21.2637 2.00000
16 -21.2379 2.00000
17 -21.2035 2.00000
18 -21.1725 2.00000
19 -20.9799 2.00000
20 -20.9441 2.00000
21 -20.8508 2.00000
22 -20.8289 2.00000
23 -20.8031 2.00000
24 -20.7863 2.00000
25 -20.6881 2.00000
26 -20.6757 2.00000
27 -20.6423 2.00000
28 -20.6053 2.00000
29 -20.5838 2.00000
30 -20.5234 2.00000
31 -20.4734 2.00000
32 -20.4290 2.00000
33 -20.3953 2.00000
34 -20.3647 2.00000
35 -20.3074 2.00000
36 -20.3015 2.00000
37 -20.2511 2.00000
38 -20.2402 2.00000
39 -20.2051 2.00000
40 -20.1918 2.00000
41 -20.1548 2.00000
42 -20.1293 2.00000
43 -20.0776 2.00000
44 -20.0701 2.00000
45 -20.0242 2.00000
46 -20.0193 2.00000
47 -20.0056 2.00000
48 -19.9796 2.00000
49 -19.9706 2.00000
50 -19.9593 2.00000
51 -19.9199 2.00000
52 -19.9146 2.00000
53 -19.8829 2.00000
54 -19.8709 2.00000
55 -19.8483 2.00000
56 -19.8205 2.00000
57 -19.8132 2.00000
58 -19.7734 2.00000
59 -19.7616 2.00000
60 -19.7488 2.00000
61 -19.7382 2.00000
62 -19.7330 2.00000
63 -19.7258 2.00000
64 -19.6910 2.00000
65 -19.6700 2.00000
66 -19.6509 2.00000
67 -19.5695 2.00000
68 -19.5488 2.00000
69 -19.5413 2.00000
70 -19.3985 2.00000
71 -11.5060 2.00000
72 -11.3854 2.00000
73 -11.2272 2.00000
74 -11.0882 2.00000
75 -10.9875 2.00000
76 -10.9176 2.00000
77 -10.6997 2.00000
78 -10.6510 2.00000
79 -10.6015 2.00000
80 -10.5833 2.00000
81 -10.5597 2.00000
82 -10.5136 2.00000
83 -10.4312 2.00000
84 -10.3553 2.00000
85 -10.0514 2.00000
86 -9.9480 2.00000
87 -9.8792 2.00000
88 -9.7796 2.00000
89 -9.6184 2.00000
90 -9.3133 2.00000
91 -9.2729 2.00000
92 -9.2224 2.00000
93 -9.1898 2.00000
94 -9.1658 2.00000
95 -9.1614 2.00000
96 -9.1096 2.00000
97 -9.0752 2.00000
98 -8.9554 2.00000
99 -8.7810 2.00000
100 -8.7444 2.00000
101 -8.7161 2.00000
102 -8.6722 2.00000
103 -8.6523 2.00000
104 -8.5402 2.00000
105 -8.4763 2.00000
106 -8.3632 2.00000
107 -8.2689 2.00000
108 -8.2465 2.00000
109 -8.1587 2.00000
110 -8.1242 2.00000
111 -8.0798 2.00000
112 -8.0335 2.00000
113 -8.0318 2.00000
114 -8.0127 2.00000
115 -7.9904 2.00000
116 -7.9584 2.00000
117 -7.9154 2.00000
118 -7.9114 2.00000
119 -7.8774 2.00000
120 -7.8662 2.00000
121 -7.8310 2.00000
122 -7.8066 2.00000
123 -7.7719 2.00000
124 -7.7427 2.00000
125 -7.7279 2.00000
126 -7.7147 2.00000
127 -7.7016 2.00000
128 -7.6645 2.00000
129 -7.6466 2.00000
130 -7.5982 2.00000
131 -7.5633 2.00000
132 -7.5531 2.00000
133 -7.5062 2.00000
134 -7.4603 2.00000
135 -7.4328 2.00000
136 -7.4144 2.00000
137 -7.3347 2.00000
138 -7.2776 2.00000
139 -7.1779 2.00000
140 -7.1022 2.00000
141 -6.9340 2.00000
142 -6.6924 2.00000
143 -6.1921 2.00000
144 -6.0362 2.00000
145 -5.9377 2.00000
146 -5.8207 2.00000
147 -5.7556 2.00000
148 -5.7278 2.00000
149 -5.7041 2.00000
150 -5.6650 2.00000
151 -5.6454 2.00000
152 -5.6060 2.00000
153 -5.5661 2.00000
154 -5.5305 2.00000
155 -5.5096 2.00000
156 -5.4594 2.00000
157 -5.4117 2.00000
158 -5.3833 2.00000
159 -5.3543 2.00000
160 -5.3485 2.00000
161 -5.3319 2.00000
162 -5.3094 2.00000
163 -5.2912 2.00000
164 -5.2454 2.00000
165 -5.2395 2.00000
166 -5.2092 2.00000
167 -5.1885 2.00000
168 -5.1696 2.00000
169 -5.1370 2.00000
170 -5.1228 2.00000
171 -5.1056 2.00000
172 -5.0733 2.00000
173 -5.0483 2.00000
174 -5.0379 2.00000
175 -5.0081 2.00000
176 -4.9929 2.00000
177 -4.9830 2.00000
178 -4.9547 2.00000
179 -4.9195 2.00000
180 -4.8742 2.00000
181 -4.8373 2.00000
182 -4.8232 2.00000
183 -4.8022 2.00000
184 -4.7631 2.00000
185 -4.7584 2.00000
186 -4.7327 2.00000
187 -4.6889 2.00000
188 -4.6806 2.00000
189 -4.6515 2.00000
190 -4.6231 2.00000
191 -4.6193 2.00000
192 -4.5839 2.00000
193 -4.5347 2.00000
194 -4.5235 2.00000
195 -4.5097 2.00000
196 -4.4907 2.00000
197 -4.4698 2.00000
198 -4.4610 2.00000
199 -4.4411 2.00000
200 -4.4185 2.00000
201 -4.3857 2.00000
202 -4.3588 2.00000
203 -4.3434 2.00000
204 -4.3192 2.00000
205 -4.2921 2.00000
206 -4.2861 2.00000
207 -4.2650 2.00000
208 -4.2309 2.00000
209 -4.2301 2.00000
210 -4.2079 2.00000
211 -4.1543 2.00000
212 -4.1529 2.00000
213 -4.1285 2.00000
214 -4.0998 2.00000
215 -4.0786 2.00000
216 -4.0640 2.00000
217 -4.0600 2.00000
218 -4.0508 2.00000
219 -3.9657 2.00000
220 -3.9479 2.00000
221 -3.9118 2.00000
222 -3.8720 2.00000
223 -3.8629 2.00000
224 -3.8548 2.00000
225 -3.8325 2.00000
226 -3.8236 2.00000
227 -3.8110 2.00000
228 -3.7976 2.00000
229 -3.7834 2.00000
230 -3.7343 2.00000
231 -3.7189 2.00000
232 -3.7089 2.00000
233 -3.6765 2.00000
234 -3.6646 2.00000
235 -3.6511 2.00000
236 -3.6108 2.00000
237 -3.5954 2.00000
238 -3.5684 2.00000
239 -3.5426 2.00000
240 -3.5014 2.00000
241 -3.4883 2.00000
242 -3.4355 2.00000
243 -3.4110 2.00000
244 -3.3755 2.00000
245 -3.3718 2.00000
246 -3.3590 2.00000
247 -3.3245 2.00000
248 -3.3236 2.00000
249 -3.2993 2.00000
250 -3.2914 2.00000
251 -3.2767 2.00000
252 -3.2469 2.00000
253 -3.2032 2.00000
254 -3.1917 2.00000
255 -3.1646 2.00000
256 -3.1345 2.00000
257 -3.1139 2.00000
258 -3.1006 2.00000
259 -3.0792 2.00000
260 -3.0722 2.00000
261 -3.0617 2.00000
262 -3.0364 2.00000
263 -3.0206 2.00000
264 -2.9932 2.00000
265 -2.9824 2.00000
266 -2.9655 2.00000
267 -2.9283 2.00000
268 -2.9249 2.00000
269 -2.8795 2.00000
270 -2.8719 2.00000
271 -2.8007 2.00000
272 -2.7702 2.00000
273 -2.7098 2.00000
274 -2.6513 2.00000
275 -2.6336 2.00000
276 -2.5851 2.00000
277 -2.5163 2.00000
278 -2.4896 2.00000
279 -2.4680 2.00000
280 -1.4454 1.99942
281 2.8072 -0.00000
282 3.5676 -0.00000
283 3.6576 -0.00000
284 3.7247 -0.00000
285 3.9827 -0.00000
286 4.1858 0.00000
287 4.3645 0.00000
288 4.6988 0.00000
289 4.7481 0.00000
290 4.7622 0.00000
291 4.8205 0.00000
292 4.8774 0.00000
293 4.9322 0.00000
294 5.1243 0.00000
295 5.1878 0.00000
296 5.2528 0.00000
297 5.3875 0.00000
298 5.4606 0.00000
299 5.5466 0.00000
300 5.6302 0.00000
301 5.6733 0.00000
302 5.7421 0.00000
303 5.7689 0.00000
304 5.8075 0.00000
305 5.8561 0.00000
306 5.9371 0.00000
307 5.9917 0.00000
308 6.0005 0.00000
309 6.0841 0.00000
310 6.1284 0.00000
311 6.1447 0.00000
312 6.1752 0.00000
313 6.2675 0.00000
314 6.3025 0.00000
315 6.3604 0.00000
316 6.3686 0.00000
317 6.4132 0.00000
318 6.4422 0.00000
319 6.5156 0.00000
320 6.5420 0.00000
321 6.5469 0.00000
322 6.5901 0.00000
323 6.6360 0.00000
324 6.6496 0.00000
325 6.6792 0.00000
326 6.6946 0.00000
327 6.7442 0.00000
328 6.7690 0.00000
329 6.7858 0.00000
330 6.7994 0.00000
331 6.8280 0.00000
332 6.8514 0.00000
333 6.8717 0.00000
334 6.9064 0.00000
335 6.9194 0.00000
336 6.9432 0.00000
337 6.9523 0.00000
338 6.9885 0.00000
339 7.0421 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.4296 2.00000
2 -21.8862 2.00000
3 -21.8242 2.00000
4 -21.7523 2.00000
5 -21.7189 2.00000
6 -21.5709 2.00000
7 -21.5453 2.00000
8 -21.4851 2.00000
9 -21.4461 2.00000
10 -21.3634 2.00000
11 -21.3598 2.00000
12 -21.3311 2.00000
13 -21.2923 2.00000
14 -21.2884 2.00000
15 -21.2564 2.00000
16 -21.2308 2.00000
17 -21.2100 2.00000
18 -21.0987 2.00000
19 -21.0158 2.00000
20 -20.9686 2.00000
21 -20.8830 2.00000
22 -20.8573 2.00000
23 -20.7922 2.00000
24 -20.7535 2.00000
25 -20.7168 2.00000
26 -20.6810 2.00000
27 -20.6320 2.00000
28 -20.5754 2.00000
29 -20.5729 2.00000
30 -20.5377 2.00000
31 -20.4828 2.00000
32 -20.4376 2.00000
33 -20.4139 2.00000
34 -20.3621 2.00000
35 -20.3276 2.00000
36 -20.2710 2.00000
37 -20.2366 2.00000
38 -20.2278 2.00000
39 -20.2157 2.00000
40 -20.2107 2.00000
41 -20.1670 2.00000
42 -20.1273 2.00000
43 -20.0790 2.00000
44 -20.0500 2.00000
45 -20.0346 2.00000
46 -20.0126 2.00000
47 -19.9980 2.00000
48 -19.9650 2.00000
49 -19.9325 2.00000
50 -19.9309 2.00000
51 -19.8980 2.00000
52 -19.8903 2.00000
53 -19.8869 2.00000
54 -19.8678 2.00000
55 -19.8493 2.00000
56 -19.8392 2.00000
57 -19.8254 2.00000
58 -19.7901 2.00000
59 -19.7793 2.00000
60 -19.7720 2.00000
61 -19.7608 2.00000
62 -19.7440 2.00000
63 -19.6876 2.00000
64 -19.6664 2.00000
65 -19.6501 2.00000
66 -19.6315 2.00000
67 -19.6201 2.00000
68 -19.5947 2.00000
69 -19.5293 2.00000
70 -19.3978 2.00000
71 -11.5418 2.00000
72 -11.4368 2.00000
73 -11.2280 2.00000
74 -11.0531 2.00000
75 -10.8944 2.00000
76 -10.8897 2.00000
77 -10.7551 2.00000
78 -10.6625 2.00000
79 -10.5980 2.00000
80 -10.5237 2.00000
81 -10.5180 2.00000
82 -10.4953 2.00000
83 -10.4637 2.00000
84 -10.4536 2.00000
85 -9.9764 2.00000
86 -9.9474 2.00000
87 -9.9207 2.00000
88 -9.8641 2.00000
89 -9.4377 2.00000
90 -9.3327 2.00000
91 -9.3212 2.00000
92 -9.2666 2.00000
93 -9.2096 2.00000
94 -9.1831 2.00000
95 -9.1268 2.00000
96 -9.1095 2.00000
97 -9.0947 2.00000
98 -8.8856 2.00000
99 -8.8497 2.00000
100 -8.7184 2.00000
101 -8.6054 2.00000
102 -8.5595 2.00000
103 -8.4755 2.00000
104 -8.4511 2.00000
105 -8.4291 2.00000
106 -8.3993 2.00000
107 -8.3689 2.00000
108 -8.3640 2.00000
109 -8.3155 2.00000
110 -8.2679 2.00000
111 -8.1659 2.00000
112 -8.1445 2.00000
113 -8.0720 2.00000
114 -8.0198 2.00000
115 -7.9935 2.00000
116 -7.9507 2.00000
117 -7.9242 2.00000
118 -7.8737 2.00000
119 -7.8517 2.00000
120 -7.8290 2.00000
121 -7.8210 2.00000
122 -7.7983 2.00000
123 -7.7679 2.00000
124 -7.7449 2.00000
125 -7.7304 2.00000
126 -7.7172 2.00000
127 -7.6846 2.00000
128 -7.6522 2.00000
129 -7.6200 2.00000
130 -7.6040 2.00000
131 -7.5772 2.00000
132 -7.5533 2.00000
133 -7.5182 2.00000
134 -7.4979 2.00000
135 -7.3879 2.00000
136 -7.3724 2.00000
137 -7.3564 2.00000
138 -7.2681 2.00000
139 -7.2115 2.00000
140 -7.1379 2.00000
141 -6.9549 2.00000
142 -6.6430 2.00000
143 -6.2199 2.00000
144 -6.0198 2.00000
145 -5.9655 2.00000
146 -5.8514 2.00000
147 -5.7396 2.00000
148 -5.6625 2.00000
149 -5.6444 2.00000
150 -5.5977 2.00000
151 -5.5941 2.00000
152 -5.5671 2.00000
153 -5.5527 2.00000
154 -5.5338 2.00000
155 -5.5114 2.00000
156 -5.4753 2.00000
157 -5.4554 2.00000
158 -5.4077 2.00000
159 -5.3982 2.00000
160 -5.3843 2.00000
161 -5.3523 2.00000
162 -5.3219 2.00000
163 -5.2963 2.00000
164 -5.2361 2.00000
165 -5.2025 2.00000
166 -5.1785 2.00000
167 -5.1685 2.00000
168 -5.1524 2.00000
169 -5.1323 2.00000
170 -5.1011 2.00000
171 -5.0765 2.00000
172 -5.0639 2.00000
173 -5.0334 2.00000
174 -5.0141 2.00000
175 -4.9934 2.00000
176 -4.9626 2.00000
177 -4.9323 2.00000
178 -4.9186 2.00000
179 -4.9064 2.00000
180 -4.8476 2.00000
181 -4.8367 2.00000
182 -4.8107 2.00000
183 -4.8008 2.00000
184 -4.7805 2.00000
185 -4.7678 2.00000
186 -4.7475 2.00000
187 -4.7259 2.00000
188 -4.7059 2.00000
189 -4.6840 2.00000
190 -4.6515 2.00000
191 -4.6400 2.00000
192 -4.6250 2.00000
193 -4.5971 2.00000
194 -4.5722 2.00000
195 -4.5530 2.00000
196 -4.5166 2.00000
197 -4.4890 2.00000
198 -4.4671 2.00000
199 -4.4457 2.00000
200 -4.4098 2.00000
201 -4.3776 2.00000
202 -4.3531 2.00000
203 -4.3313 2.00000
204 -4.3125 2.00000
205 -4.2897 2.00000
206 -4.2618 2.00000
207 -4.2332 2.00000
208 -4.2123 2.00000
209 -4.2015 2.00000
210 -4.1491 2.00000
211 -4.1368 2.00000
212 -4.1286 2.00000
213 -4.1239 2.00000
214 -4.0993 2.00000
215 -4.0710 2.00000
216 -4.0491 2.00000
217 -4.0276 2.00000
218 -3.9994 2.00000
219 -3.9959 2.00000
220 -3.9751 2.00000
221 -3.9732 2.00000
222 -3.9324 2.00000
223 -3.9226 2.00000
224 -3.8962 2.00000
225 -3.8867 2.00000
226 -3.8344 2.00000
227 -3.7965 2.00000
228 -3.7927 2.00000
229 -3.7407 2.00000
230 -3.7204 2.00000
231 -3.6962 2.00000
232 -3.6900 2.00000
233 -3.6841 2.00000
234 -3.6618 2.00000
235 -3.6040 2.00000
236 -3.5985 2.00000
237 -3.5889 2.00000
238 -3.5672 2.00000
239 -3.5053 2.00000
240 -3.4657 2.00000
241 -3.4564 2.00000
242 -3.4362 2.00000
243 -3.4295 2.00000
244 -3.4141 2.00000
245 -3.3999 2.00000
246 -3.3382 2.00000
247 -3.3235 2.00000
248 -3.3128 2.00000
249 -3.2905 2.00000
250 -3.2724 2.00000
251 -3.2593 2.00000
252 -3.2402 2.00000
253 -3.2258 2.00000
254 -3.2087 2.00000
255 -3.1949 2.00000
256 -3.1706 2.00000
257 -3.1359 2.00000
258 -3.1275 2.00000
259 -3.1140 2.00000
260 -3.0992 2.00000
261 -3.0686 2.00000
262 -3.0399 2.00000
263 -3.0262 2.00000
264 -2.9893 2.00000
265 -2.9582 2.00000
266 -2.9423 2.00000
267 -2.9243 2.00000
268 -2.9051 2.00000
269 -2.8988 2.00000
270 -2.8708 2.00000
271 -2.8568 2.00000
272 -2.7500 2.00000
273 -2.6805 2.00000
274 -2.6721 2.00000
275 -2.6230 2.00000
276 -2.6158 2.00000
277 -2.5150 2.00000
278 -2.4800 2.00000
279 -2.4496 2.00000
280 -1.4459 2.00052
281 3.0110 -0.00000
282 3.2771 -0.00000
283 3.6245 -0.00000
284 3.6616 -0.00000
285 4.0853 0.00000
286 4.0872 0.00000
287 4.4192 0.00000
288 4.6191 0.00000
289 4.7525 0.00000
290 4.7731 0.00000
291 4.8131 0.00000
292 4.8696 0.00000
293 5.0658 0.00000
294 5.1959 0.00000
295 5.2772 0.00000
296 5.3457 0.00000
297 5.3997 0.00000
298 5.5067 0.00000
299 5.5420 0.00000
300 5.5998 0.00000
301 5.6550 0.00000
302 5.6634 0.00000
303 5.7090 0.00000
304 5.7290 0.00000
305 5.8993 0.00000
306 5.9130 0.00000
307 5.9304 0.00000
308 5.9696 0.00000
309 6.0314 0.00000
310 6.0625 0.00000
311 6.1835 0.00000
312 6.2448 0.00000
313 6.2723 0.00000
314 6.3028 0.00000
315 6.3956 0.00000
316 6.4116 0.00000
317 6.4407 0.00000
318 6.4545 0.00000
319 6.4645 0.00000
320 6.5038 0.00000
321 6.5276 0.00000
322 6.5389 0.00000
323 6.6168 0.00000
324 6.6283 0.00000
325 6.6670 0.00000
326 6.6896 0.00000
327 6.7300 0.00000
328 6.7507 0.00000
329 6.7703 0.00000
330 6.8007 0.00000
331 6.8158 0.00000
332 6.8544 0.00000
333 6.8694 0.00000
334 6.9206 0.00000
335 6.9461 0.00000
336 6.9733 0.00000
337 7.0108 0.00000
338 7.0525 0.00000
339 7.0822 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.4136 2.00000
2 -21.9102 2.00000
3 -21.8177 2.00000
4 -21.7197 2.00000
5 -21.6562 2.00000
6 -21.6383 2.00000
7 -21.5610 2.00000
8 -21.4971 2.00000
9 -21.4731 2.00000
10 -21.4383 2.00000
11 -21.3892 2.00000
12 -21.3609 2.00000
13 -21.3002 2.00000
14 -21.2747 2.00000
15 -21.2170 2.00000
16 -21.1775 2.00000
17 -21.1274 2.00000
18 -21.0969 2.00000
19 -21.0686 2.00000
20 -20.9654 2.00000
21 -20.9279 2.00000
22 -20.9032 2.00000
23 -20.8048 2.00000
24 -20.7600 2.00000
25 -20.7101 2.00000
26 -20.6592 2.00000
27 -20.6289 2.00000
28 -20.5513 2.00000
29 -20.5109 2.00000
30 -20.4764 2.00000
31 -20.4571 2.00000
32 -20.4170 2.00000
33 -20.4013 2.00000
34 -20.3735 2.00000
35 -20.3599 2.00000
36 -20.3047 2.00000
37 -20.2339 2.00000
38 -20.1911 2.00000
39 -20.1757 2.00000
40 -20.1219 2.00000
41 -20.1114 2.00000
42 -20.0977 2.00000
43 -20.0912 2.00000
44 -20.0689 2.00000
45 -20.0526 2.00000
46 -20.0474 2.00000
47 -20.0150 2.00000
48 -19.9970 2.00000
49 -19.9725 2.00000
50 -19.9357 2.00000
51 -19.9315 2.00000
52 -19.9075 2.00000
53 -19.8820 2.00000
54 -19.8720 2.00000
55 -19.8514 2.00000
56 -19.8376 2.00000
57 -19.8248 2.00000
58 -19.7947 2.00000
59 -19.7780 2.00000
60 -19.7612 2.00000
61 -19.7511 2.00000
62 -19.7430 2.00000
63 -19.7394 2.00000
64 -19.7239 2.00000
65 -19.6366 2.00000
66 -19.6212 2.00000
67 -19.6154 2.00000
68 -19.5926 2.00000
69 -19.5282 2.00000
70 -19.3983 2.00000
71 -11.4007 2.00000
72 -11.2117 2.00000
73 -11.1540 2.00000
74 -11.1042 2.00000
75 -11.0718 2.00000
76 -10.8954 2.00000
77 -10.8505 2.00000
78 -10.8297 2.00000
79 -10.7615 2.00000
80 -10.7005 2.00000
81 -10.5093 2.00000
82 -10.4181 2.00000
83 -10.3282 2.00000
84 -10.2892 2.00000
85 -10.0096 2.00000
86 -9.9845 2.00000
87 -9.8504 2.00000
88 -9.7249 2.00000
89 -9.5310 2.00000
90 -9.4677 2.00000
91 -9.4261 2.00000
92 -9.2706 2.00000
93 -9.2383 2.00000
94 -9.1223 2.00000
95 -9.0968 2.00000
96 -8.9787 2.00000
97 -8.9060 2.00000
98 -8.8131 2.00000
99 -8.7896 2.00000
100 -8.7667 2.00000
101 -8.7103 2.00000
102 -8.6698 2.00000
103 -8.6489 2.00000
104 -8.4727 2.00000
105 -8.4499 2.00000
106 -8.4289 2.00000
107 -8.3577 2.00000
108 -8.3342 2.00000
109 -8.3231 2.00000
110 -8.2230 2.00000
111 -8.1277 2.00000
112 -8.1097 2.00000
113 -7.9874 2.00000
114 -7.9769 2.00000
115 -7.9650 2.00000
116 -7.9484 2.00000
117 -7.9185 2.00000
118 -7.8995 2.00000
119 -7.8729 2.00000
120 -7.8475 2.00000
121 -7.8171 2.00000
122 -7.8062 2.00000
123 -7.7794 2.00000
124 -7.7681 2.00000
125 -7.7363 2.00000
126 -7.7034 2.00000
127 -7.6836 2.00000
128 -7.6490 2.00000
129 -7.6360 2.00000
130 -7.6169 2.00000
131 -7.5773 2.00000
132 -7.5463 2.00000
133 -7.5082 2.00000
134 -7.5028 2.00000
135 -7.4494 2.00000
136 -7.3944 2.00000
137 -7.3818 2.00000
138 -7.2703 2.00000
139 -7.1572 2.00000
140 -7.1274 2.00000
141 -6.9502 2.00000
142 -6.6909 2.00000
143 -6.1419 2.00000
144 -6.0318 2.00000
145 -5.9376 2.00000
146 -5.8313 2.00000
147 -5.7372 2.00000
148 -5.7198 2.00000
149 -5.6584 2.00000
150 -5.6189 2.00000
151 -5.5964 2.00000
152 -5.5595 2.00000
153 -5.5546 2.00000
154 -5.5053 2.00000
155 -5.5001 2.00000
156 -5.4748 2.00000
157 -5.4354 2.00000
158 -5.4021 2.00000
159 -5.3700 2.00000
160 -5.3340 2.00000
161 -5.3109 2.00000
162 -5.3044 2.00000
163 -5.2627 2.00000
164 -5.2558 2.00000
165 -5.2242 2.00000
166 -5.2212 2.00000
167 -5.2015 2.00000
168 -5.1803 2.00000
169 -5.1534 2.00000
170 -5.1328 2.00000
171 -5.1133 2.00000
172 -5.0793 2.00000
173 -5.0428 2.00000
174 -5.0109 2.00000
175 -4.9925 2.00000
176 -4.9348 2.00000
177 -4.9160 2.00000
178 -4.9081 2.00000
179 -4.8804 2.00000
180 -4.8543 2.00000
181 -4.8436 2.00000
182 -4.8199 2.00000
183 -4.8116 2.00000
184 -4.8013 2.00000
185 -4.7702 2.00000
186 -4.7548 2.00000
187 -4.7421 2.00000
188 -4.7239 2.00000
189 -4.6845 2.00000
190 -4.6552 2.00000
191 -4.6452 2.00000
192 -4.6142 2.00000
193 -4.5702 2.00000
194 -4.5513 2.00000
195 -4.5149 2.00000
196 -4.4703 2.00000
197 -4.4468 2.00000
198 -4.4333 2.00000
199 -4.4113 2.00000
200 -4.3952 2.00000
201 -4.3678 2.00000
202 -4.3438 2.00000
203 -4.3336 2.00000
204 -4.3009 2.00000
205 -4.2657 2.00000
206 -4.2551 2.00000
207 -4.2254 2.00000
208 -4.2073 2.00000
209 -4.1995 2.00000
210 -4.1885 2.00000
211 -4.1794 2.00000
212 -4.1490 2.00000
213 -4.1374 2.00000
214 -4.1270 2.00000
215 -4.1042 2.00000
216 -4.0525 2.00000
217 -4.0231 2.00000
218 -3.9933 2.00000
219 -3.9707 2.00000
220 -3.9565 2.00000
221 -3.9486 2.00000
222 -3.9188 2.00000
223 -3.8951 2.00000
224 -3.8872 2.00000
225 -3.8681 2.00000
226 -3.8587 2.00000
227 -3.8145 2.00000
228 -3.8065 2.00000
229 -3.7760 2.00000
230 -3.7737 2.00000
231 -3.7195 2.00000
232 -3.7088 2.00000
233 -3.6951 2.00000
234 -3.6686 2.00000
235 -3.6623 2.00000
236 -3.6106 2.00000
237 -3.6021 2.00000
238 -3.5600 2.00000
239 -3.5465 2.00000
240 -3.5147 2.00000
241 -3.4972 2.00000
242 -3.4644 2.00000
243 -3.4209 2.00000
244 -3.3911 2.00000
245 -3.3817 2.00000
246 -3.3383 2.00000
247 -3.3147 2.00000
248 -3.2987 2.00000
249 -3.2523 2.00000
250 -3.2435 2.00000
251 -3.2318 2.00000
252 -3.2213 2.00000
253 -3.2065 2.00000
254 -3.1855 2.00000
255 -3.1762 2.00000
256 -3.1484 2.00000
257 -3.1334 2.00000
258 -3.1171 2.00000
259 -3.1040 2.00000
260 -3.0724 2.00000
261 -3.0632 2.00000
262 -3.0351 2.00000
263 -3.0109 2.00000
264 -2.9875 2.00000
265 -2.9586 2.00000
266 -2.9425 2.00000
267 -2.9315 2.00000
268 -2.9264 2.00000
269 -2.8853 2.00000
270 -2.8790 2.00000
271 -2.8741 2.00000
272 -2.7817 2.00000
273 -2.7185 2.00000
274 -2.6957 2.00000
275 -2.5735 2.00000
276 -2.5601 2.00000
277 -2.5369 2.00000
278 -2.5187 2.00000
279 -2.5028 2.00000
280 -1.4458 2.00025
281 3.2151 -0.00000
282 3.5115 -0.00000
283 4.0198 -0.00000
284 4.0448 -0.00000
285 4.0889 0.00000
286 4.1054 0.00000
287 4.1338 0.00000
288 4.1851 0.00000
289 4.4136 0.00000
290 4.5065 0.00000
291 4.6610 0.00000
292 4.7045 0.00000
293 4.8502 0.00000
294 5.0018 0.00000
295 5.1213 0.00000
296 5.2163 0.00000
297 5.3282 0.00000
298 5.3835 0.00000
299 5.5088 0.00000
300 5.6203 0.00000
301 5.6462 0.00000
302 5.6730 0.00000
303 5.7334 0.00000
304 5.8460 0.00000
305 5.9633 0.00000
306 6.0202 0.00000
307 6.0628 0.00000
308 6.1125 0.00000
309 6.1512 0.00000
310 6.2285 0.00000
311 6.2937 0.00000
312 6.3063 0.00000
313 6.3736 0.00000
314 6.3850 0.00000
315 6.4156 0.00000
316 6.4648 0.00000
317 6.4876 0.00000
318 6.5154 0.00000
319 6.5535 0.00000
320 6.5720 0.00000
321 6.5830 0.00000
322 6.6477 0.00000
323 6.6667 0.00000
324 6.7147 0.00000
325 6.7319 0.00000
326 6.7637 0.00000
327 6.7759 0.00000
328 6.7946 0.00000
329 6.8284 0.00000
330 6.8615 0.00000
331 6.8818 0.00000
332 6.9032 0.00000
333 6.9142 0.00000
334 6.9300 0.00000
335 6.9568 0.00000
336 6.9668 0.00000
337 6.9958 0.00000
338 7.0171 0.00000
339 7.0567 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
19.211 26.808 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.808 37.414 -0.003 -0.000 -0.002 -0.006 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.989 -0.000 0.000
-0.000 -0.000 -0.000 4.283 -0.000 -0.000 7.988 -0.000
-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.988
-0.004 -0.006 7.989 -0.000 0.000 14.909 -0.001 0.000
-0.000 -0.001 -0.000 7.988 -0.000 -0.001 14.908 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.908
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.197 0.017 0.076 -0.081 -0.008 -0.034
-7.077 3.881 -0.115 -0.012 -0.042 0.046 0.005 0.019
0.197 -0.115 5.979 0.060 -0.120 -1.968 -0.015 0.046
0.017 -0.012 0.060 6.441 0.021 -0.015 -2.147 -0.009
0.076 -0.042 -0.120 0.021 5.976 0.046 -0.009 -1.965
-0.081 0.046 -1.968 -0.015 0.046 0.668 0.005 -0.018
-0.008 0.005 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.034 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57788.57141 57608.37759-69241.00663 -17.27736 396.78636 -196.18020
Hartree 67711.86228 67311.82473-56941.45448 23.00170 445.06006 -129.26375
E(xc) -2611.07592 -2609.82071 -2611.26044 0.78580 -0.20990 -0.52424
Local ************************118274.51783 14.31674 -866.80692 290.35239
n-local -800.63884 -794.31658 -782.12457 -10.44937 -4.63820 1.48462
augment 335.01329 332.08221 330.15672 -0.08161 2.06438 2.01314
Kinetic 10527.15234 10479.33888 10447.91876 -2.36495 30.62679 28.86986
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.0900505 -23.3446012 -39.6556196 7.9309374 2.8825728 -3.2481801
in kB -12.3089659 -16.8137538 -28.5616284 5.7121913 2.0761489 -2.3394746
external PRESSURE = -19.2281160 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
-----------------------------------------------------------------------------------------------
0.491E+01 0.113E+02 0.737E+02 -.442E+01 -.104E+02 -.737E+02 -.470E+00 -.773E+00 -.151E-01 -.485E-04 -.992E-04 -.170E-03
0.234E+01 0.783E+01 0.232E+03 -.249E+01 -.762E+01 -.231E+03 0.801E-01 -.260E+00 -.308E+00 -.513E-05 -.631E-04 0.214E-03
0.458E+02 0.562E+02 -.457E+03 -.454E+02 -.574E+02 0.457E+03 -.333E+00 0.123E+01 0.891E-01 0.147E-04 -.158E-03 0.385E-03
0.240E+01 -.910E+01 0.508E+03 -.272E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.146E+01 0.284E-04 -.479E-05 0.131E-03
0.184E+02 -.109E+01 -.761E+02 -.155E+02 0.233E+01 0.768E+02 -.303E+01 -.741E+00 -.135E+01 -.122E-03 -.579E-04 -.336E-03
0.816E+01 0.286E+00 0.375E+03 -.798E+01 -.103E+00 -.376E+03 -.195E+00 -.162E+00 0.290E+00 -.349E-04 -.540E-04 0.410E-03
-.688E+01 0.628E+01 -.215E+03 0.398E+00 -.345E+01 0.215E+03 0.659E+01 -.278E+01 -.806E+00 0.873E-05 -.892E-04 -.109E-03
-.303E+00 -.213E-02 0.746E+02 0.187E+00 -.149E+00 -.744E+02 0.132E-01 -.355E-01 0.117E-01 -.286E-04 0.669E-04 -.129E-03
-.297E+00 0.559E+01 0.228E+03 0.170E+00 -.524E+01 -.228E+03 0.998E-01 -.351E+00 -.265E+00 0.464E-05 0.146E-04 0.250E-03
0.260E+02 -.667E+02 -.456E+03 -.282E+02 0.655E+02 0.454E+03 0.236E+01 0.103E+01 0.181E+01 -.556E-05 0.262E-03 0.710E-03
0.318E+01 -.145E+02 0.509E+03 -.341E+01 0.171E+02 -.511E+03 0.230E+00 -.262E+01 0.161E+01 0.182E-04 0.231E-03 0.302E-04
0.969E+01 0.143E+00 -.105E+03 -.922E+01 -.966E+00 0.104E+03 -.223E-01 0.497E+00 0.107E+01 -.171E-03 0.556E-04 -.226E-03
0.663E+01 -.219E+01 0.374E+03 -.658E+01 0.217E+01 -.374E+03 -.734E-01 -.203E-01 0.371E+00 -.521E-04 0.114E-03 0.387E-03
0.602E+01 0.233E+02 -.271E+03 -.516E+01 -.218E+02 0.272E+03 -.830E+00 -.150E+01 -.135E+01 0.264E-04 0.427E-04 -.190E-04
-.408E+01 -.157E+01 0.817E+02 0.415E+01 0.112E+01 -.822E+02 -.439E-01 0.413E+00 0.255E+00 0.784E-04 -.989E-04 -.132E-03
-.652E+01 0.637E+01 0.227E+03 0.651E+01 -.609E+01 -.228E+03 0.830E-01 -.311E+00 0.248E+00 -.253E-05 -.372E-04 0.245E-03
-.467E+02 0.865E+02 -.496E+03 0.437E+02 -.829E+02 0.493E+03 0.301E+01 -.365E+01 0.260E+01 0.901E-05 -.808E-04 0.299E-03
-.593E+01 -.430E+01 0.511E+03 0.554E+01 0.710E+01 -.513E+03 0.430E+00 -.282E+01 0.157E+01 -.121E-04 -.595E-04 0.224E-03
0.114E+01 -.162E+02 -.643E+02 -.185E+01 0.175E+02 0.638E+02 0.446E+00 -.382E+00 0.299E+00 0.109E-03 -.697E-04 -.363E-03
-.127E+01 0.723E+00 0.381E+03 0.131E+01 -.690E+00 -.381E+03 -.182E-01 0.282E-01 -.336E+00 0.119E-04 -.648E-04 0.439E-03
-.116E+02 -.240E+02 -.228E+03 0.143E+02 0.236E+02 0.226E+03 -.265E+01 0.458E+00 0.171E+01 0.490E-04 -.191E-04 -.869E-04
-.275E+01 -.864E+01 0.750E+02 0.257E+01 0.764E+01 -.747E+02 0.122E+00 0.919E+00 -.207E+00 0.673E-04 0.951E-04 -.139E-03
-.314E-01 0.448E+01 0.233E+03 0.410E+00 -.426E+01 -.233E+03 -.317E+00 -.196E+00 0.243E+00 -.266E-04 0.368E-04 0.261E-03
-.382E+02 -.772E+02 -.476E+03 0.340E+02 0.784E+02 0.480E+03 0.424E+01 -.130E+01 -.332E+01 0.191E-04 0.136E-03 0.655E-03
-.667E+01 -.682E+01 0.512E+03 0.614E+01 0.960E+01 -.514E+03 0.567E+00 -.279E+01 0.159E+01 -.173E-04 0.212E-03 0.139E-03
-.435E+01 0.424E+01 -.104E+03 0.319E+01 -.575E+01 0.102E+03 0.156E+01 0.836E+00 0.256E+01 0.117E-03 0.256E-04 -.266E-03
-.266E+01 -.644E+01 0.385E+03 0.245E+01 0.608E+01 -.385E+03 0.216E+00 0.367E+00 -.723E-01 0.648E-05 0.126E-03 0.437E-03
-.235E+02 0.125E+02 -.280E+03 0.210E+02 -.136E+02 0.279E+03 0.244E+01 0.121E+01 0.824E+00 -.163E-04 0.255E-04 -.857E-04
-.266E+02 0.229E+02 -.555E+03 0.303E+02 -.225E+02 0.553E+03 -.365E+01 -.544E+00 0.233E+01 0.277E-05 0.927E-04 0.733E-03
-.270E+01 0.705E+02 -.572E+03 0.510E+00 -.691E+02 0.569E+03 0.216E+01 -.149E+01 0.273E+01 0.126E-04 -.119E-03 0.645E-03
0.284E+02 -.200E+02 -.565E+03 -.239E+02 0.202E+02 0.562E+03 -.473E+01 -.974E-01 0.213E+01 -.351E-04 0.189E-03 0.987E-03
0.766E+02 -.483E+02 0.903E+03 -.965E+02 0.414E+02 -.929E+03 0.198E+02 0.690E+01 0.256E+02 0.581E-04 -.336E-03 -.170E-03
0.516E+02 -.240E+02 -.116E+03 -.620E+02 0.362E+02 0.129E+03 0.104E+02 -.122E+02 -.126E+02 -.288E-03 -.194E-03 -.349E-03
0.108E+03 0.539E+01 0.458E+03 -.132E+03 -.711E+01 -.458E+03 0.240E+02 0.172E+01 -.255E+00 0.190E-04 -.119E-03 0.537E-03
0.873E+02 0.977E+02 -.340E+03 -.961E+02 -.108E+03 0.320E+03 0.877E+01 0.105E+02 0.192E+02 -.139E-03 -.495E-03 0.272E-03
-.378E+02 0.795E+02 0.863E+03 0.313E+02 -.109E+03 -.849E+03 0.656E+01 0.291E+02 -.145E+02 0.110E-03 -.845E-04 -.446E-03
-.616E+02 -.288E+02 0.708E+02 0.800E+02 0.384E+02 -.798E+02 -.184E+02 -.979E+01 0.889E+01 -.209E-03 -.213E-03 -.439E-03
-.857E+02 0.649E+01 0.448E+03 0.107E+03 -.906E+01 -.448E+03 -.211E+02 0.250E+01 -.777E-01 -.355E-05 -.116E-03 0.569E-03
0.354E+02 -.256E+02 -.617E+03 -.291E+02 0.125E+02 0.632E+03 -.628E+01 0.130E+02 -.151E+02 -.477E-04 0.251E-03 0.669E-03
0.167E+02 0.975E+02 0.709E+03 -.204E+02 -.121E+03 -.713E+03 0.369E+01 0.230E+02 0.436E+01 -.648E-04 -.233E-05 0.543E-03
0.634E+02 -.101E+02 -.916E+02 -.773E+02 0.755E+01 0.763E+02 0.134E+02 0.190E+01 0.166E+02 0.267E-03 -.624E-04 -.730E-03
0.167E+02 -.936E+02 0.641E+03 -.185E+02 0.115E+03 -.637E+03 0.175E+01 -.212E+02 -.444E+01 -.818E-04 -.130E-03 0.463E-03
0.475E+02 -.913E+02 -.327E+03 -.523E+02 0.109E+03 0.343E+03 0.486E+01 -.177E+02 -.163E+02 -.286E-03 -.122E-03 -.396E-03
-.212E+02 0.979E+02 0.160E+03 0.281E+02 -.120E+03 -.151E+03 -.681E+01 0.217E+02 -.898E+01 -.957E-05 -.790E-04 -.749E-04
0.773E+02 0.881E+02 -.860E+03 -.805E+02 -.715E+02 0.891E+03 0.318E+01 -.166E+02 -.302E+02 0.112E-03 -.287E-03 0.625E-03
-.255E+02 -.453E+02 0.303E+03 0.320E+02 0.585E+02 -.314E+03 -.654E+01 -.132E+02 0.107E+02 -.869E-04 -.223E-03 0.168E-03
-.570E+02 0.111E+03 -.952E+03 0.606E+02 -.118E+03 0.975E+03 -.366E+01 0.708E+01 -.224E+02 0.465E-04 0.205E-03 0.778E-03
0.899E+02 -.467E+02 0.892E+03 -.116E+03 0.423E+02 -.913E+03 0.262E+02 0.445E+01 0.204E+02 0.244E-03 -.386E-03 0.947E-04
0.725E+02 -.458E+02 -.692E+02 -.879E+02 0.550E+02 0.785E+02 0.151E+02 -.901E+01 -.976E+01 -.161E-03 0.185E-03 -.415E-03
0.103E+03 -.284E+00 0.456E+03 -.127E+03 -.118E+01 -.455E+03 0.241E+02 0.151E+01 -.453E+00 0.437E-04 0.140E-03 0.567E-03
-.672E+02 -.147E+02 -.443E+03 0.852E+02 0.294E+01 0.431E+03 -.180E+02 0.118E+02 0.120E+02 0.379E-04 0.512E-03 0.313E-03
-.458E+02 0.851E+02 0.860E+03 0.399E+02 -.114E+03 -.845E+03 0.583E+01 0.288E+02 -.159E+02 0.160E-03 0.381E-03 -.544E-03
-.515E+02 -.411E+02 0.594E+02 0.660E+02 0.516E+02 -.702E+02 -.146E+02 -.104E+02 0.108E+02 -.235E-03 0.218E-03 -.161E-03
-.892E+02 0.391E+01 0.447E+03 0.111E+03 -.564E+01 -.447E+03 -.219E+02 0.170E+01 -.201E+00 -.113E-04 0.566E-04 0.617E-03
-.644E+02 0.774E+02 -.701E+03 0.850E+02 -.850E+02 0.717E+03 -.206E+02 0.757E+01 -.168E+02 -.587E-04 -.622E-04 0.483E-03
0.993E+01 0.948E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.224E+01 0.232E+02 0.246E+01 -.745E-04 0.296E-03 0.504E-03
0.481E+02 0.297E+02 -.143E+03 -.600E+02 -.331E+02 0.126E+03 0.122E+02 0.332E+01 0.171E+02 0.168E-03 0.126E-03 -.270E-03
0.183E+02 -.985E+02 0.647E+03 -.200E+02 0.120E+03 -.644E+03 0.163E+01 -.211E+02 -.377E+01 -.138E-03 0.128E-03 0.392E-03
0.578E+02 0.182E+02 -.404E+03 -.694E+02 -.177E+02 0.420E+03 0.117E+02 -.440E+00 -.163E+02 -.173E-03 0.147E-03 -.200E-03
-.355E+02 0.764E+02 0.131E+03 0.449E+02 -.955E+02 -.118E+03 -.934E+01 0.191E+02 -.132E+02 0.159E-04 0.114E-03 -.105E-03
-.412E+02 -.395E+02 0.345E+03 0.520E+02 0.500E+02 -.361E+03 -.109E+02 -.104E+02 0.159E+02 -.583E-04 0.649E-04 0.297E-03
-.107E+03 -.616E+02 -.949E+03 0.118E+03 0.690E+02 0.973E+03 -.106E+02 -.748E+01 -.242E+02 0.755E-04 0.104E-03 0.142E-02
0.684E+02 -.480E+02 0.909E+03 -.898E+02 0.413E+02 -.934E+03 0.214E+02 0.664E+01 0.249E+02 0.776E-05 -.298E-03 -.672E-04
0.526E+02 -.168E+02 -.116E+03 -.658E+02 0.305E+02 0.131E+03 0.132E+02 -.138E+02 -.144E+02 0.303E-03 -.231E-03 -.481E-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 0.951E-04 -.109E-03 0.711E-03
-.215E+02 0.110E+03 -.350E+03 0.115E+02 -.125E+03 0.331E+03 0.994E+01 0.145E+02 0.188E+02 0.320E-03 -.297E-03 0.130E-04
-.578E+02 0.823E+02 0.857E+03 0.545E+02 -.111E+03 -.840E+03 0.331E+01 0.289E+02 -.166E+02 0.237E-03 -.116E-03 -.289E-03
-.789E+02 -.454E+02 0.117E+03 0.969E+02 0.569E+02 -.131E+03 -.180E+02 -.115E+02 0.136E+02 0.931E-04 -.188E-03 -.404E-03
-.327E+02 0.437E+02 0.345E+03 0.399E+02 -.561E+02 -.329E+03 -.715E+01 0.123E+02 -.156E+02 -.163E-04 -.119E-03 0.432E-03
-.814E+02 -.104E+03 -.494E+03 0.915E+02 0.128E+03 0.488E+03 -.101E+02 -.234E+02 0.611E+01 -.167E-03 -.155E-03 0.502E-03
0.778E-01 0.701E+02 0.697E+03 0.348E+00 -.869E+02 -.700E+03 -.375E+00 0.168E+02 0.366E+01 0.783E-04 -.942E-04 0.512E-03
0.760E+01 0.631E+02 -.127E+03 -.120E+02 -.794E+02 0.113E+03 0.545E+01 0.160E+02 0.124E+02 -.286E-03 -.230E-03 -.114E-03
0.543E+01 -.823E+02 0.643E+03 -.825E+01 0.102E+03 -.638E+03 0.278E+01 -.197E+02 -.489E+01 0.285E-04 -.180E-03 0.608E-03
-.914E+01 -.144E+03 -.317E+03 0.168E+01 0.165E+03 0.331E+03 0.746E+01 -.211E+02 -.136E+02 0.356E-03 -.304E-04 -.329E-03
-.313E+02 0.592E+02 0.147E+03 0.365E+02 -.743E+02 -.135E+03 -.526E+01 0.152E+02 -.118E+02 -.195E-04 -.447E-04 0.819E-04
0.125E+02 0.212E+03 -.910E+03 -.184E+02 -.236E+03 0.926E+03 0.588E+01 0.240E+02 -.156E+02 -.187E-04 -.331E-03 0.770E-03
-.146E+02 -.615E+02 0.291E+03 0.180E+02 0.778E+02 -.300E+03 -.333E+01 -.163E+02 0.905E+01 0.950E-04 -.179E-03 0.165E-03
0.756E+02 0.118E+03 -.100E+04 -.886E+02 -.120E+03 0.103E+04 0.129E+02 0.240E+01 -.296E+02 0.921E-04 -.394E-03 0.118E-02
0.704E+02 -.468E+02 0.905E+03 -.925E+02 0.409E+02 -.929E+03 0.222E+02 0.589E+01 0.240E+02 -.704E-04 -.429E-03 0.173E-03
0.465E+02 -.593E+02 -.110E+03 -.576E+02 0.714E+02 0.125E+03 0.109E+02 -.121E+02 -.154E+02 0.311E-03 0.211E-03 -.582E-03
0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.140E+02 0.668E-04 0.992E-04 0.763E-03
-.326E+02 0.229E+01 -.494E+03 0.367E+02 -.173E+02 0.483E+03 -.407E+01 0.150E+02 0.105E+02 -.111E-03 0.343E-03 0.560E-03
-.554E+02 0.821E+02 0.857E+03 0.510E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.166E+02 0.153E-03 0.392E-03 -.295E-03
-.604E+02 -.363E+02 0.810E+02 0.754E+02 0.484E+02 -.940E+02 -.151E+02 -.119E+02 0.130E+02 0.368E-04 0.171E-03 -.785E-04
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.118E+02 -.133E+02 0.172E-04 0.137E-03 0.496E-03
-.105E+03 0.595E+02 -.651E+03 0.123E+03 -.676E+02 0.659E+03 -.177E+02 0.809E+01 -.772E+01 -.114E-03 -.185E-03 0.208E-03
0.458E+01 0.491E+02 0.702E+03 -.463E+01 -.641E+02 -.706E+03 0.120E+00 0.150E+02 0.387E+01 0.977E-04 0.366E-03 0.396E-03
0.439E+02 0.620E+02 -.179E+03 -.577E+02 -.764E+02 0.163E+03 0.131E+02 0.149E+02 0.173E+02 -.509E-04 0.253E-03 -.406E-03
0.111E+01 -.922E+02 0.655E+03 -.328E+01 0.113E+03 -.651E+03 0.212E+01 -.205E+02 -.390E+01 0.608E-04 0.145E-03 0.485E-03
0.253E+02 0.177E+02 -.389E+03 -.357E+02 -.113E+02 0.401E+03 0.104E+02 -.644E+01 -.122E+02 0.184E-03 0.151E-04 -.165E-03
-.362E+02 0.226E+02 0.128E+03 0.460E+02 -.300E+02 -.113E+03 -.977E+01 0.743E+01 -.144E+02 -.713E-04 0.135E-03 0.619E-04
0.340E+02 -.873E+02 -.614E+03 -.434E+02 0.845E+02 0.590E+03 0.973E+01 0.293E+01 0.235E+02 0.241E-03 0.483E-03 0.126E-02
-.231E+02 -.528E+02 0.302E+03 0.287E+02 0.659E+02 -.313E+03 -.563E+01 -.131E+02 0.114E+02 0.857E-04 0.107E-03 0.300E-03
0.902E+02 -.151E+03 -.844E+03 -.100E+03 0.164E+03 0.859E+03 0.101E+02 -.131E+02 -.151E+02 -.181E-03 0.555E-03 0.147E-02
0.785E+01 0.104E+03 -.956E+03 -.524E+01 -.110E+03 0.976E+03 -.256E+01 0.577E+01 -.201E+02 0.564E-04 0.110E-04 0.142E-02
0.547E+01 0.888E+01 -.481E+03 -.273E+02 0.131E+02 0.474E+03 0.217E+02 -.220E+02 0.786E+01 0.275E-03 -.320E-03 0.477E-03
-.779E+02 -.165E+03 -.948E+03 0.104E+03 0.157E+03 0.976E+03 -.262E+02 0.760E+01 -.273E+02 -.310E-03 -.352E-03 0.538E-03
-.921E+02 0.948E+01 -.923E+03 0.114E+03 0.214E+02 0.932E+03 -.222E+02 -.309E+02 -.973E+01 -.310E-03 0.803E-04 0.175E-02
0.955E+02 -.160E+03 -.731E+03 -.106E+03 0.187E+03 0.708E+03 0.106E+02 -.274E+02 0.226E+02 0.597E-05 0.236E-03 0.134E-02
-.581E+02 -.841E+01 -.932E+03 0.344E+02 0.801E+01 0.962E+03 0.235E+02 0.706E+00 -.292E+02 0.462E-05 0.597E-04 0.116E-02
0.150E+03 -.670E+02 -.760E+03 -.186E+03 0.552E+02 0.788E+03 0.364E+02 0.121E+02 -.275E+02 -.703E-03 0.536E-04 0.957E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.533E+00 -.160E-04 -.911E-04 -.402E-04
-.436E+02 -.176E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.508E-05 -.224E-04 -.120E-03
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.199E-05 -.432E-04 -.175E-04
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.157E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.101E-04 0.572E-04 -.162E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 -.115E-04 -.756E-04 -.212E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.689E-05 -.416E-04 -.568E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.267E-04 -.308E-04 0.543E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.695E-05 0.642E-04 -.932E-04
-.334E+02 0.387E+02 -.272E+02 0.392E+02 -.416E+02 0.228E+02 -.575E+01 0.297E+01 0.438E+01 0.270E-04 -.500E-04 0.923E-05
0.447E+02 0.550E+02 -.970E+02 -.506E+02 -.596E+02 0.938E+02 0.580E+01 0.467E+01 0.323E+01 -.238E-04 -.662E-04 0.455E-04
0.463E+02 -.774E+02 -.147E+03 -.512E+02 0.842E+02 0.146E+03 0.488E+01 -.676E+01 0.413E+00 -.453E-04 -.825E-04 0.103E-03
-.239E+02 0.753E+02 -.163E+03 0.263E+02 -.831E+02 0.163E+03 -.234E+01 0.777E+01 -.514E+00 0.405E-05 0.109E-04 0.257E-03
0.345E+02 0.217E+01 -.197E+03 -.390E+02 -.533E+01 0.204E+03 0.452E+01 0.313E+01 -.625E+01 -.229E-04 0.784E-06 0.320E-03
-.922E+02 -.495E+01 -.155E+03 0.100E+03 0.558E+01 0.155E+03 -.824E+01 -.539E+00 -.411E+00 -.173E-04 0.921E-05 0.144E-03
-.628E+02 -.201E+02 -.143E+03 0.711E+02 0.199E+02 0.145E+03 -.816E+01 0.759E-01 -.187E+01 -.178E-03 0.801E-05 0.935E-04
0.249E+02 -.530E+02 -.736E+02 -.257E+02 0.554E+02 0.662E+02 0.433E+00 -.239E+01 0.766E+01 -.857E-04 0.221E-04 0.306E-03
-----------------------------------------------------------------------------------------------
-.134E+03 -.569E+02 0.954E+02 0.728E-12 0.568E-13 0.119E-11 0.134E+03 0.570E+02 -.954E+02 -.259E-03 -.928E-04 0.269E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.027069 0.108579 0.052178
3.62532 1.19678 7.19420 -0.073114 -0.051363 -0.079084
2.92494 0.84800 14.24653 0.004282 0.003425 -0.032943
0.96230 3.86229 3.50492 -0.005583 -0.034505 -0.025059
0.89405 3.71081 10.83523 -0.159767 0.490283 -0.677110
3.40850 3.60253 5.35461 -0.014634 0.020354 -0.082837
3.34303 3.36207 12.56037 0.114955 0.051048 0.048344
1.23929 6.13935 8.94711 -0.103520 -0.187258 0.225206
3.68274 6.07182 7.18273 -0.027667 -0.001250 0.038581
3.26968 5.75353 14.49279 0.140686 -0.087799 0.152019
1.08982 8.71998 3.43246 -0.000975 -0.011684 -0.040100
0.84398 8.52481 10.85858 0.447469 -0.326487 -0.022222
3.48793 8.48349 5.35145 -0.014541 -0.033726 -0.088046
3.36733 8.15515 12.63625 0.027216 0.051747 -0.021551
6.07189 1.67656 9.05853 0.022084 -0.040750 -0.213489
8.45604 0.95268 7.21879 0.068987 -0.031786 -0.112446
7.91893 1.20554 14.46201 0.035189 -0.030317 -0.022059
5.79779 3.58460 3.47826 0.035347 -0.017669 -0.017335
5.83046 4.12716 10.79817 -0.263465 0.857680 -0.176835
8.23616 3.37556 5.37470 0.018324 0.060665 -0.087346
8.15914 3.45212 12.55819 0.019578 0.012512 0.028430
6.14379 6.60354 9.02142 -0.062158 -0.086723 0.111141
8.51838 5.88055 7.14556 0.061062 0.023013 0.025897
7.99524 6.39455 15.23481 0.016130 -0.047010 -0.065188
5.86898 8.46188 3.45629 0.038018 -0.001720 0.001855
5.73321 9.00119 10.85066 0.400917 -0.669994 0.634116
8.33456 8.27454 5.30321 0.004626 0.002444 -0.111572
8.19187 8.35113 12.76424 0.001898 0.126649 -0.063922
9.41270 3.78005 15.25177 0.065485 -0.063120 -0.087658
5.26711 2.09927 15.19783 -0.031213 -0.129079 -0.116016
5.59344 4.96379 16.30361 -0.190602 0.070572 -0.347790
0.68013 0.15666 2.41968 -0.010305 -0.016912 0.017837
0.77674 0.28839 10.27115 -0.086674 -0.042837 0.037405
2.92021 2.35439 6.28671 0.005071 0.005199 0.037370
2.91785 1.80064 12.91344 -0.015268 0.116595 -0.010165
1.48725 2.62644 2.51923 0.005793 0.038635 0.010760
1.50449 2.70336 9.72062 -0.029875 -0.179543 -0.087959
4.05737 4.77897 6.27447 0.023996 -0.073507 -0.009157
3.47495 4.25111 13.92977 0.051540 -0.106127 0.034211
4.51547 3.01862 4.31122 0.030338 -0.022321 0.011484
4.35234 3.66185 11.25916 -0.494993 -0.695135 1.198773
2.15280 4.25210 4.55288 -0.038403 0.019895 0.019305
1.91894 3.96497 12.02727 0.001955 0.015421 0.028915
2.58763 0.69299 8.34567 0.018728 -0.005506 -0.010666
1.44595 0.69251 14.91112 0.004769 -0.018204 -0.007688
0.11914 1.41836 7.87318 -0.030038 0.021374 -0.013659
8.72684 2.26386 15.43628 -0.041402 0.023362 0.036269
0.47749 5.07869 2.56876 -0.005437 -0.015167 0.024680
0.67346 5.14452 10.10211 -0.275567 0.156370 -0.454764
2.98699 7.24018 6.28258 -0.013396 0.049829 -0.008983
3.76142 6.70604 13.25096 -0.027041 0.065600 -0.005584
1.59822 7.43957 2.49717 0.003333 0.001019 0.019921
1.38621 7.59228 9.65365 -0.056968 0.122088 -0.036430
4.09230 9.67716 6.28416 0.020043 -0.024856 0.024749
3.65158 9.20135 13.84744 -0.029327 -0.094345 -0.012420
4.62673 7.89546 4.34654 0.013271 0.004141 0.030016
4.26854 8.48829 11.32903 0.216965 -0.027971 -0.103491
2.25809 9.11915 4.50065 -0.017658 0.026497 0.030721
1.81511 8.36639 12.16656 0.016555 0.008224 0.032323
2.68258 5.63446 8.39551 0.064509 0.018897 -0.070150
0.26254 6.26723 7.65904 -0.015874 0.058382 -0.082625
9.01646 5.24964 15.92291 0.027248 -0.062363 0.068023
5.41966 9.63397 2.44706 0.011194 -0.015192 0.010888
5.59094 0.79048 10.34187 0.077339 -0.058258 0.253109
7.94797 1.90773 6.00750 -0.025425 0.022353 0.042653
7.64448 1.96903 13.03588 -0.004551 0.058701 0.000653
6.32127 2.31611 2.53522 -0.016815 0.022418 0.008853
6.40232 3.17232 9.60885 0.085872 -0.056777 0.196619
8.54868 4.34355 6.64167 -0.013601 -0.089913 -0.034182
8.99479 4.18375 13.72519 0.015414 0.006565 0.021768
9.48451 3.21744 4.35364 0.050648 -0.033502 0.001396
9.20524 3.18990 11.41077 1.083854 -0.321715 -1.738726
6.96219 3.95791 4.55639 -0.040983 0.012469 0.014967
6.86664 4.25524 12.05166 0.005786 -0.014271 -0.007287
7.37668 0.95853 8.42851 -0.089296 0.025879 0.082871
6.49384 0.97220 15.25331 0.046958 -0.046990 0.000675
4.93530 1.82047 7.91530 0.074847 0.015267 0.089259
3.81424 1.44590 15.49451 -0.037189 0.067560 0.012589
5.38295 4.77343 2.47535 -0.004947 -0.003152 -0.006199
5.71103 5.65066 10.26152 -0.201021 0.065901 -0.344371
8.03299 6.78748 5.88898 -0.033114 0.040794 0.002372
8.21122 7.01574 13.71832 0.025560 -0.032821 -0.094467
6.36138 7.17899 2.51733 0.011729 0.019705 0.012520
6.30128 8.10329 9.62575 -0.003332 0.129401 -0.041217
8.65088 9.21306 6.59520 0.011003 -0.022491 0.021973
8.62054 9.55014 13.91968 0.068765 -0.052501 -0.032613
9.58184 8.14126 4.28272 0.060659 -0.026104 0.016237
9.10970 8.08260 11.38462 -0.703217 0.494381 1.676674
7.06457 8.87128 4.48811 -0.055588 0.041559 -0.001420
6.74345 8.83805 12.16711 -0.011727 -0.033698 -0.033281
7.54638 6.06967 8.42733 -0.024922 -0.007116 -0.003086
6.58248 5.58924 15.17206 0.280839 0.096692 -0.465886
5.05150 6.64868 7.82851 0.008999 0.023180 -0.044113
4.18303 5.73703 15.88664 0.189670 -0.100335 0.061884
5.48865 3.34221 16.19572 0.045189 -0.127712 -0.060659
5.25809 2.57987 13.61817 -0.094908 -0.009495 -0.056353
8.08533 7.57765 16.36239 -0.057966 -0.089468 0.050878
1.19519 3.56658 15.75534 0.002271 -0.032954 0.001187
1.78284 6.32992 14.83728 0.141007 -0.008727 -0.033064
6.29325 5.17981 17.77773 -0.235866 0.310182 0.115804
3.93977 6.10906 18.51044 -0.383781 0.327272 0.151334
0.98784 1.10046 2.51593 0.003544 -0.014419 -0.013769
1.92887 2.91052 1.70251 0.007730 -0.014708 -0.006306
0.91756 5.97300 2.56970 0.010029 0.008794 -0.011715
2.02938 7.68826 1.66312 0.000547 -0.016586 0.004762
5.75480 0.82636 2.53414 0.003870 -0.012877 -0.028219
6.69750 2.58163 1.68004 0.000155 -0.010645 0.001371
5.75744 5.69562 2.54052 0.013204 0.015641 -0.011733
6.75099 7.43171 1.66419 0.004712 -0.020407 0.004767
5.99265 2.19556 13.08931 0.000350 -0.007904 -0.037804
0.76084 0.12993 14.49881 -0.010761 0.002512 0.002552
7.50698 8.35292 16.28435 -0.018361 0.025359 -0.037237
1.45611 2.62310 15.80313 0.012586 0.036465 0.004329
1.27420 5.94581 15.57120 0.039631 -0.018327 0.180812
7.26437 5.24151 17.78988 0.001291 0.093834 -0.056946
4.89122 6.11405 18.70459 0.150783 -0.076259 0.282424
3.92272 6.40404 17.57534 -0.396630 0.018979 0.296294
-----------------------------------------------------------------------------------
total drift: 0.038470 0.064927 0.064643
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.6718918773 eV
energy without entropy= -846.6834877286 energy(sigma->0) = -846.67575716
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.988 0.504 2.123
4 0.627 0.982 0.503 2.113
5 0.625 0.999 0.532 2.156
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.472 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.964 0.489 2.074
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.556 2.223
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.948 0.472 2.039
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.079
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.438 1.936
29 0.624 0.958 0.475 2.058
30 0.629 0.982 0.499 2.110
31 0.621 0.960 0.485 2.066
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 2.977 0.006 4.219
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.004 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.233 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.009 0.006 4.253
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.986 0.006 4.228
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.950 0.006 4.197
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.956 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.972 0.008 4.223
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.977 0.005 4.211
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.239 2.959 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.977 0.004 4.211
91 1.231 3.008 0.005 4.244
92 1.240 2.992 0.006 4.237
93 1.231 3.007 0.005 4.242
94 1.235 2.968 0.005 4.209
95 1.233 2.999 0.005 4.238
96 1.244 2.985 0.010 4.240
97 1.243 2.957 0.011 4.210
98 1.245 2.958 0.011 4.214
99 1.242 2.964 0.010 4.216
100 1.241 2.964 0.010 4.215
101 1.251 2.940 0.016 4.207
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.153 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 0.151 0.006 0.000 0.157
116 0.157 0.006 0.000 0.163
117 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 108.13 239.35 16.12 363.60
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): 1073.395
User time (sec): 884.939
System time (sec): 188.456
Elapsed time (sec): 1073.512
Maximum memory used (kb): 940160.
Average memory used (kb): N/A
Minor page faults: 282276
Major page faults: 0
Voluntary context switches: 22485