./iterations/neb0_image07_iter23_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 03:08:34
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 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.351 0.538- 39 1.64 43 1.64 35 1.66 41 1.69
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.320 0.598 0.616- 39 1.61 99 1.62 51 1.62 94 1.66
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.840 0.539- 51 1.61 57 1.62 55 1.63 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.811 0.655 0.652- 92 1.65 97 1.65 82 1.68 62 1.70
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.72
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.67
30 0.543 0.222 0.653- 95 1.62 78 1.64 96 1.66 76 1.71
31 0.590 0.509 0.719- 100 1.64 95 1.67 101 1.67 92 1.69
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.304 0.188 0.553- 3 1.64 7 1.66
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.357 0.443 0.597- 10 1.61 7 1.64
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.69
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.195 0.407 0.514- 5 1.60 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.151 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.377 0.689 0.563- 14 1.61 10 1.62
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 3 1.62 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.62 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.183 0.866 0.520- 12 1.63 14 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.927 0.542 0.678- 29 1.67 24 1.70
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.783 0.200 0.556- 21 1.64 17 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.57 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.514- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.667 0.098 0.651- 17 1.65 30 1.71
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.663- 30 1.64 3 1.65
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.830 0.718 0.586- 28 1.66 24 1.68
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.886 0.979 0.594- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.68
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.661 0.578 0.660- 24 1.65 31 1.69
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.616 0.677- 117 1.01 10 1.66
95 0.556 0.350 0.697- 30 1.62 31 1.67
96 0.542 0.272 0.585- 110 0.99 30 1.66
97 0.831 0.781 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.163 0.648 0.625- 114 0.97 10 1.62
100 0.712 0.467 0.764- 115 0.96 31 1.64
101 0.493 0.592 0.767- 116 0.98 31 1.67
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.614 0.230 0.561- 96 0.99
111 0.081 0.016 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.113 0.615 0.658- 99 0.97
115 0.794 0.520 0.768- 100 0.96
116 0.521 0.587 0.807- 101 0.98
117 0.371 0.667 0.712- 94 1.01
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)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.303419730 0.088729220 0.608940590
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342951080 0.350675780 0.538175520
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.319802700 0.597569900 0.615718820
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341914520 0.839597060 0.539056370
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.813030300 0.121977390 0.616810250
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833778630 0.353472960 0.536159860
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.810902890 0.654706810 0.652376540
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836918440 0.856166530 0.545082050
0.964313750 0.387878800 0.650794890
0.543228010 0.221929560 0.652663400
0.590004550 0.508605180 0.719277920
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.304063900 0.188400390 0.552613160
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.356525080 0.442675620 0.596595740
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194610210 0.406776770 0.514127830
0.262802610 0.072679470 0.356440280
0.150916570 0.072846580 0.637228040
0.009476160 0.147120430 0.336272340
0.896398390 0.231019610 0.658077050
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.376544940 0.688612000 0.562753800
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373776670 0.943570720 0.591705560
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.183114120 0.865774910 0.519645670
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.927468220 0.541518600 0.678372280
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782959640 0.200153980 0.555919390
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918380780 0.429235070 0.586057200
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701953740 0.436608500 0.514429190
0.754273190 0.099930330 0.359976310
0.667026290 0.098160430 0.651344540
0.503729170 0.188385610 0.338070050
0.394293750 0.148052630 0.662747120
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.830285030 0.717937840 0.586217950
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885918940 0.978684450 0.593527390
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689337560 0.907798360 0.519175120
0.771688900 0.624455430 0.359925960
0.661093220 0.578286560 0.660398580
0.515654500 0.683876040 0.334365410
0.402322250 0.616091390 0.676991210
0.556179310 0.349575810 0.696890830
0.542265770 0.272067190 0.584753650
0.830712190 0.780584200 0.699060740
0.121089370 0.365682410 0.672651060
0.162530420 0.647709320 0.624658360
0.712358090 0.466593610 0.764104820
0.492995390 0.592056150 0.767011760
0.098625120 0.114495670 0.107600670
0.195198160 0.300251150 0.072880080
0.091413320 0.614534830 0.109895630
0.205512110 0.790561300 0.071198730
0.587829850 0.086366450 0.108377980
0.684573310 0.266499460 0.071920950
0.588100160 0.586068750 0.108649990
0.690062020 0.764233520 0.071244260
0.614388650 0.229536400 0.561105510
0.081269280 0.015845710 0.618797930
0.768729470 0.858449730 0.695097040
0.147670620 0.268640310 0.673993030
0.113346480 0.615085350 0.658156540
0.794019370 0.520133000 0.768304220
0.520556890 0.586768980 0.807086030
0.371464930 0.667369450 0.712312290
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)
0.12362502 0.13048221 0.38615456
0.36929417 0.12438076 0.30729030
0.30341973 0.08872922 0.60894059
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34295108 0.35067578 0.53817552
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31980270 0.59756990 0.61571882
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34191452 0.83959706 0.53905637
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81303030 0.12197739 0.61681025
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83377863 0.35347296 0.53615986
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81090289 0.65470681 0.65237654
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83691844 0.85616653 0.54508205
0.96431375 0.38787880 0.65079489
0.54322801 0.22192956 0.65266340
0.59000455 0.50860518 0.71927792
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30406390 0.18840039 0.55261316
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35652508 0.44267562 0.59659574
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19461021 0.40677677 0.51412783
0.26280261 0.07267947 0.35644028
0.15091657 0.07284658 0.63722804
0.00947616 0.14712043 0.33627234
0.89639839 0.23101961 0.65807705
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37654494 0.68861200 0.56275380
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37377667 0.94357072 0.59170556
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18311412 0.86577491 0.51964567
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92746822 0.54151860 0.67837228
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78295964 0.20015398 0.55591939
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91838078 0.42923507 0.58605720
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70195374 0.43660850 0.51442919
0.75427319 0.09993033 0.35997631
0.66702629 0.09816043 0.65134454
0.50372917 0.18838561 0.33807005
0.39429375 0.14805263 0.66274712
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.83028503 0.71793784 0.58621795
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88591894 0.97868445 0.59352739
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68933756 0.90779836 0.51917512
0.77168890 0.62445543 0.35992596
0.66109322 0.57828656 0.66039858
0.51565450 0.68387604 0.33436541
0.40232225 0.61609139 0.67699121
0.55617931 0.34957581 0.69689083
0.54226577 0.27206719 0.58475365
0.83071219 0.78058420 0.69906074
0.12108937 0.36568241 0.67265106
0.16253042 0.64770932 0.62465836
0.71235809 0.46659361 0.76410482
0.49299539 0.59205615 0.76701176
0.09862512 0.11449567 0.10760067
0.19519816 0.30025115 0.07288008
0.09141332 0.61453483 0.10989563
0.20551211 0.79056130 0.07119873
0.58782985 0.08636645 0.10837798
0.68457331 0.26649946 0.07192095
0.58810016 0.58606875 0.10864999
0.69006202 0.76423352 0.07124426
0.61438865 0.22953640 0.56110551
0.08126928 0.01584571 0.61879793
0.76872947 0.85844973 0.69509704
0.14767062 0.26864031 0.67399303
0.11334648 0.61508535 0.65815654
0.79401937 0.52013300 0.76830422
0.52055689 0.58676898 0.80708603
0.37146493 0.66736945 0.71231229
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95661894 0.86460591 14.26606528
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.34182507 3.41709702 12.60820387
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.11625985 5.82291233 14.42486348
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.33172450 8.18130242 12.62884014
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.92242741 1.18858672 14.45043316
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12460578 3.44435363 12.56098163
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.90169725 6.37967266 15.28366882
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15520109 8.34276064 12.77000784
9.39658176 3.77961515 15.24661443
5.29338756 2.16255265 15.29038928
5.74919314 4.95601163 16.85101294
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.96289594 1.83583369 12.94644428
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.47409447 4.31357290 13.97685409
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89634416 3.96376302 12.04482228
2.56083273 0.70821201 8.35056882
1.47057935 0.70984039 14.92877461
0.09233874 1.43358855 7.87808077
8.73479276 2.25112901 15.41721854
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.66917439 6.71005568 13.18401595
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64219948 9.19445504 13.86228851
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.78432258 8.43638777 12.17409247
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.03754713 5.27673052 15.89268870
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62940928 1.95036443 13.02390157
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94899620 4.18260388 13.72996054
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84006187 4.25445294 12.05188245
7.34987933 0.97375311 8.43340980
6.49971762 0.95650664 15.25949145
4.90849823 1.83568967 7.92019695
3.84212447 1.44267220 15.52662745
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.09056302 6.99581605 13.73372654
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.63267765 9.53661446 13.90496976
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71712577 8.84587772 12.16306858
7.51958358 6.08489354 8.43223021
6.44190389 5.63500929 15.47160660
5.02470246 6.66390697 7.83340583
3.92035675 6.00339165 15.86033343
5.41958917 3.40637856 16.32653536
5.28401119 2.65110976 13.69942139
8.09472541 7.60626223 16.37737132
1.17993357 3.56332642 15.75865379
1.58374842 6.31148688 14.63429617
6.94144518 4.54663745 17.90120321
4.80390484 5.76918458 17.96930607
0.96103473 1.11568245 2.52083406
1.90207333 2.92574329 1.70741119
0.89076064 5.98822403 2.57459965
2.00257576 7.70348229 1.66802106
5.72800216 0.84158233 2.53904463
6.67070140 2.59685602 1.68494100
5.73063615 5.71084144 2.54541720
6.72418514 7.44693597 1.66908773
5.98679961 2.23667613 13.14540033
0.79191387 0.15440567 14.49699989
7.49074595 8.36500887 16.28451102
1.43894978 2.61771715 15.79009303
1.10448437 5.99358848 15.41908081
7.73717883 5.06834239 17.99958541
5.07247291 5.71766471 18.90815324
3.61967315 6.50306148 16.68782439
--------------------------------------------------------------------------------------------------------
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 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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 1345
Maximum index for augmentation-charges 1355 (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) : 0.4233472E+04 (-0.2385677E+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 = 46038.02745001
-Hartree energ DENC = -76153.33244489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.67362412
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00555699
eigenvalues EBANDS = -1923.95078217
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.47220648 eV
energy without entropy = 4233.47776347 energy(sigma->0) = 4233.47405881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4658662E+04 (-0.4560939E+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 = 46038.02745001
-Hartree energ DENC = -76153.33244489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.67362412
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01665907
eigenvalues EBANDS = -6582.63493757
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.18973286 eV
energy without entropy = -425.20639193 energy(sigma->0) = -425.19528589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5169715E+03 (-0.5146983E+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 = 46038.02745001
-Hartree energ DENC = -76153.33244489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.67362412
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08200407
eigenvalues EBANDS = -7099.67176226
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.16121256 eV
energy without entropy = -942.24321663 energy(sigma->0) = -942.18854725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1242338E+02 (-0.1237627E+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 = 46038.02745001
-Hartree energ DENC = -76153.33244489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.67362412
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08772750
eigenvalues EBANDS = -7112.10086643
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.58459329 eV
energy without entropy = -954.67232079 energy(sigma->0) = -954.61383579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4051207E+00 (-0.4045674E+00)
number of electron 560.0000420 magnetization
augmentation part 51.8810793 magnetization
Broyden mixing:
rms(total) = 0.81018E+01 rms(broyden)= 0.80962E+01
rms(prec ) = 0.84145E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.02745001
-Hartree energ DENC = -76153.33244489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.67362412
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08653907
eigenvalues EBANDS = -7112.50479871
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.98971400 eV
energy without entropy = -955.07625307 energy(sigma->0) = -955.01856036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079908E+03 (-0.4705544E+02)
number of electron 560.0000356 magnetization
augmentation part 42.2368927 magnetization
Broyden mixing:
rms(total) = 0.37494E+01 rms(broyden)= 0.37470E+01
rms(prec ) = 0.37830E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1313
1.1313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.02745001
-Hartree energ DENC = -77477.74981794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.42096794
PAW double counting = 45774.48070993 -45377.80222949
entropy T*S EENTRO = 0.11580756
eigenvalues EBANDS = -5740.20895383
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99889483 eV
energy without entropy = -847.11470239 energy(sigma->0) = -847.03749735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4866265E+00 (-0.1515264E+01)
number of electron 560.0000356 magnetization
augmentation part 41.5531473 magnetization
Broyden mixing:
rms(total) = 0.14629E+01 rms(broyden)= 0.14627E+01
rms(prec ) = 0.14915E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
1.2783 1.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.02745001
-Hartree energ DENC = -77693.92065764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.44409027
PAW double counting = 65185.47399004 -64788.45769868
entropy T*S EENTRO = 0.01518238
eigenvalues EBANDS = -5534.81179573
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51226837 eV
energy without entropy = -846.52745075 energy(sigma->0) = -846.51732916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3531281E+00 (-0.1087355E+00)
number of electron 560.0000357 magnetization
augmentation part 41.7625047 magnetization
Broyden mixing:
rms(total) = 0.59668E+00 rms(broyden)= 0.59666E+00
rms(prec ) = 0.61491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5595
1.0895 1.0895 2.4997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.02745001
-Hartree energ DENC = -77800.36399778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.42431716
PAW double counting = 75227.99841245 -74830.99826429
entropy T*S EENTRO = 0.01225217
eigenvalues EBANDS = -5431.97648103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15914032 eV
energy without entropy = -846.17139249 energy(sigma->0) = -846.16322437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.7792581E-01 (-0.4834421E-01)
number of electron 560.0000356 magnetization
augmentation part 41.6941826 magnetization
Broyden mixing:
rms(total) = 0.96578E-01 rms(broyden)= 0.96525E-01
rms(prec ) = 0.10954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
2.5043 1.3093 1.0247 1.0247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.02745001
-Hartree energ DENC = -77935.69589247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.27246725
PAW double counting = 82959.04393259 -82562.60186561
entropy T*S EENTRO = 0.01760305
eigenvalues EBANDS = -5301.86208031
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08121450 eV
energy without entropy = -846.09881756 energy(sigma->0) = -846.08708219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.8401297E-02 (-0.6616269E-02)
number of electron 560.0000357 magnetization
augmentation part 41.6565648 magnetization
Broyden mixing:
rms(total) = 0.62370E-01 rms(broyden)= 0.62338E-01
rms(prec ) = 0.74605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4073
2.5551 1.6096 0.9845 0.9845 0.9029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.02745001
-Hartree energ DENC = -77961.74301592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.76551213
PAW double counting = 82503.03868502 -82106.57603309
entropy T*S EENTRO = 0.02026682
eigenvalues EBANDS = -5276.32284917
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07281321 eV
energy without entropy = -846.09308003 energy(sigma->0) = -846.07956881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1107840E-01 (-0.1211693E-02)
number of electron 560.0000357 magnetization
augmentation part 41.6665122 magnetization
Broyden mixing:
rms(total) = 0.39636E-01 rms(broyden)= 0.39566E-01
rms(prec ) = 0.53964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3752
2.5410 1.8534 1.0132 1.0132 0.9151 0.9151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.02745001
-Hartree energ DENC = -77982.15017455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.97129482
PAW double counting = 82262.52705110 -81865.97103061
entropy T*S EENTRO = 0.02747244
eigenvalues EBANDS = -5256.21096900
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06173480 eV
energy without entropy = -846.08920724 energy(sigma->0) = -846.07089228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4110
total energy-change (2. order) : 0.8427316E-02 (-0.1057887E-02)
number of electron 560.0000356 magnetization
augmentation part 41.6649821 magnetization
Broyden mixing:
rms(total) = 0.40534E-01 rms(broyden)= 0.40346E-01
rms(prec ) = 0.49982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3146
2.5017 2.2895 1.0050 1.0050 1.0276 1.0276 0.3460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.02745001
-Hartree energ DENC = -77996.54344364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.06319426
PAW double counting = 82093.29471153 -81696.71081528
entropy T*S EENTRO = 0.03586662
eigenvalues EBANDS = -5241.93744198
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05330749 eV
energy without entropy = -846.08917411 energy(sigma->0) = -846.06526303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.4616422E-02 (-0.5703326E-03)
number of electron 560.0000356 magnetization
augmentation part 41.6659270 magnetization
Broyden mixing:
rms(total) = 0.27359E-01 rms(broyden)= 0.27352E-01
rms(prec ) = 0.35819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2933
2.5829 2.4054 1.1251 1.1251 0.9269 0.9269 0.6272 0.6272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.02745001
-Hartree energ DENC = -78010.22350883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14690661
PAW double counting = 81931.48213082 -81534.85825489
entropy T*S EENTRO = 0.03849473
eigenvalues EBANDS = -5228.37908051
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04869107 eV
energy without entropy = -846.08718580 energy(sigma->0) = -846.06152264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1895253E-02 (-0.5094954E-03)
number of electron 560.0000357 magnetization
augmentation part 41.6683673 magnetization
Broyden mixing:
rms(total) = 0.19623E-01 rms(broyden)= 0.19476E-01
rms(prec ) = 0.28346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2527
2.5410 2.5410 1.1195 1.1195 0.9641 0.9641 0.7009 0.7009 0.6229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.02745001
-Hartree energ DENC = -78022.29323888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20719450
PAW double counting = 81903.62676222 -81506.97899846
entropy T*S EENTRO = 0.04477747
eigenvalues EBANDS = -5216.39791367
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04679581 eV
energy without entropy = -846.09157328 energy(sigma->0) = -846.06172164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) : 0.1800550E-02 (-0.1890737E-03)
number of electron 560.0000356 magnetization
augmentation part 41.6658702 magnetization
Broyden mixing:
rms(total) = 0.26952E-01 rms(broyden)= 0.26798E-01
rms(prec ) = 0.37847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
2.9520 2.5135 1.3680 1.0040 1.0040 1.0791 0.9742 0.6105 0.6105 0.5730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.02745001
-Hartree energ DENC = -78027.75848877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23025695
PAW double counting = 81908.88490969 -81512.23480966
entropy T*S EENTRO = 0.06172761
eigenvalues EBANDS = -5210.97321209
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04499526 eV
energy without entropy = -846.10672287 energy(sigma->0) = -846.06557113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3759
total energy-change (2. order) :-0.5308067E-02 (-0.7954162E-04)
number of electron 560.0000355 magnetization
augmentation part 41.6662800 magnetization
Broyden mixing:
rms(total) = 0.55792E-01 rms(broyden)= 0.55580E-01
rms(prec ) = 0.64310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
2.7180 2.5149 0.5944 1.3347 1.0651 1.0651 1.1215 0.8810 0.8810 0.4573
0.4573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.02745001
-Hartree energ DENC = -78035.75144019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27281216
PAW double counting = 81876.14204904 -81479.48106594
entropy T*S EENTRO = 0.04624257
eigenvalues EBANDS = -5203.02352198
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05030333 eV
energy without entropy = -846.09654590 energy(sigma->0) = -846.06571752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) : 0.2445885E-02 (-0.1351971E-03)
number of electron 560.0000356 magnetization
augmentation part 41.6659895 magnetization
Broyden mixing:
rms(total) = 0.19632E-01 rms(broyden)= 0.19439E-01
rms(prec ) = 0.24957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2467
3.0110 2.6187 0.6654 1.8648 1.1409 1.1409 1.1402 0.8372 0.8372 0.7482
0.4780 0.4780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.02745001
-Hartree energ DENC = -78035.86357239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27106228
PAW double counting = 81907.43798424 -81510.78313446
entropy T*S EENTRO = 0.04356572
eigenvalues EBANDS = -5202.89838383
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04785745 eV
energy without entropy = -846.09142317 energy(sigma->0) = -846.06237935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2994
total energy-change (2. order) :-0.5028003E-02 (-0.1815523E-03)
number of electron 560.0000356 magnetization
augmentation part 41.6639129 magnetization
Broyden mixing:
rms(total) = 0.20499E-01 rms(broyden)= 0.20488E-01
rms(prec ) = 0.24718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
3.4574 2.5682 1.6788 1.6788 0.6850 1.1013 1.1013 0.9625 0.9625 0.8383
0.5726 0.4905 0.4905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.02745001
-Hartree energ DENC = -78047.81556714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31278670
PAW double counting = 81937.19590547 -81540.53918156
entropy T*S EENTRO = 0.03954904
eigenvalues EBANDS = -5190.99099895
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05288545 eV
energy without entropy = -846.09243449 energy(sigma->0) = -846.06606846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) :-0.2433153E-02 (-0.8121262E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6649448 magnetization
Broyden mixing:
rms(total) = 0.78529E-02 rms(broyden)= 0.76921E-02
rms(prec ) = 0.99110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3649
4.1321 2.5532 2.1063 2.1063 0.6898 1.0964 1.0964 0.9749 0.9749 0.8357
0.8357 0.7482 0.4794 0.4794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.02745001
-Hartree energ DENC = -78052.25797741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31877705
PAW double counting = 81947.35518774 -81550.69689495
entropy T*S EENTRO = 0.03491481
eigenvalues EBANDS = -5186.55394684
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05531860 eV
energy without entropy = -846.09023341 energy(sigma->0) = -846.06695687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3975
total energy-change (2. order) :-0.3471348E-02 (-0.2794824E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6651293 magnetization
Broyden mixing:
rms(total) = 0.90860E-02 rms(broyden)= 0.89802E-02
rms(prec ) = 0.10143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4626
5.1643 2.7293 2.3355 2.3355 0.6909 1.1386 1.1386 0.9415 0.9415 0.9972
0.9972 0.9043 0.6683 0.4781 0.4781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.02745001
-Hartree energ DENC = -78056.25149907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31975597
PAW double counting = 81957.20912099 -81560.55234292
entropy T*S EENTRO = 0.03068022
eigenvalues EBANDS = -5182.55912614
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05878995 eV
energy without entropy = -846.08947016 energy(sigma->0) = -846.06901669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) :-0.1987221E-02 (-0.8095144E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6647448 magnetization
Broyden mixing:
rms(total) = 0.81583E-02 rms(broyden)= 0.81491E-02
rms(prec ) = 0.90673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4386
5.3189 2.8482 2.4295 2.4295 0.6911 1.1864 1.1864 1.0316 1.0316 0.9346
0.9346 0.7504 0.7504 0.4798 0.4798 0.5353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.02745001
-Hartree energ DENC = -78058.66713807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32005668
PAW double counting = 81961.51825256 -81564.86347972
entropy T*S EENTRO = 0.02867616
eigenvalues EBANDS = -5180.14176579
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06077717 eV
energy without entropy = -846.08945333 energy(sigma->0) = -846.07033589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) :-0.7900639E-03 (-0.6605859E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6647664 magnetization
Broyden mixing:
rms(total) = 0.91572E-02 rms(broyden)= 0.91540E-02
rms(prec ) = 0.10225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4012
5.3729 2.9839 2.3391 2.3391 0.6912 1.2107 1.2107 1.0365 1.0365 0.9503
0.9503 0.7219 0.7219 0.4781 0.4781 0.6493 0.6493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.02745001
-Hartree energ DENC = -78059.05172945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31880507
PAW double counting = 81956.95552178 -81560.30117580
entropy T*S EENTRO = 0.02771139
eigenvalues EBANDS = -5179.75532122
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06156723 eV
energy without entropy = -846.08927862 energy(sigma->0) = -846.07080436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2183254E-03 (-0.4052011E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6649251 magnetization
Broyden mixing:
rms(total) = 0.10296E-01 rms(broyden)= 0.10295E-01
rms(prec ) = 0.11398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
5.5216 2.6554 2.5322 2.5322 0.6909 1.1582 1.1582 1.1087 0.8446 0.8446
0.9457 0.9457 0.8839 0.8839 0.6920 0.4790 0.4790 0.5312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.02745001
-Hartree energ DENC = -78059.21053411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31872772
PAW double counting = 81958.38780128 -81561.73390405
entropy T*S EENTRO = 0.02744865
eigenvalues EBANDS = -5179.59594606
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06178556 eV
energy without entropy = -846.08923421 energy(sigma->0) = -846.07093511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.6907721E-06 (-0.7694426E-05)
number of electron 560.0000357 magnetization
augmentation part 41.6649251 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.02745001
-Hartree energ DENC = -78059.49398699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32014291
PAW double counting = 81957.24548885 -81560.59059630
entropy T*S EENTRO = 0.02758023
eigenvalues EBANDS = -5179.31503595
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06178625 eV
energy without entropy = -846.08936648 energy(sigma->0) = -846.07097966
--------------------------------------------------------------------------------------------------------
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 -90.1021 2 -90.1802 3 -89.9026 4 -90.0012 5 -89.8161
6 -90.1872 7 -90.1587 8 -90.0054 9 -90.1309 10 -89.7925
11 -89.9804 12 -90.1824 13 -90.1765 14 -90.0025 15 -90.2488
16 -90.1608 17 -90.8459 18 -90.0148 19 -90.1050 20 -90.1577
21 -90.1559 22 -90.0504 23 -90.0628 24 -90.4669 25 -89.9976
26 -90.3136 27 -90.1562 28 -90.9611 29 -90.5208 30 -90.3798
31 -90.3069 32 -75.5382 33 -76.0692 34 -76.0755 35 -75.6479
36 -76.5456 37 -75.8653 38 -76.0728 39 -75.6606 40 -76.0733
41 -75.9113 42 -76.0775 43 -75.3855 44 -76.0290 45 -76.0247
46 -76.0401 47 -76.4135 48 -75.5606 49 -75.7638 50 -76.0331
51 -75.9447 52 -76.5281 53 -76.0028 54 -76.0860 55 -75.9088
56 -76.0644 57 -76.0516 58 -76.0620 59 -76.0792 60 -75.9681
61 -75.9372 62 -76.2384 63 -75.5624 64 -76.2521 65 -76.0642
66 -76.5987 67 -76.5917 68 -76.1836 69 -76.0385 70 -76.2880
71 -76.0841 72 -76.0517 73 -76.0634 74 -76.2647 75 -76.1045
76 -76.3353 77 -76.1314 78 -75.9334 79 -75.5888 80 -75.8775
81 -76.0289 82 -76.2272 83 -76.5885 84 -76.0136 85 -76.0808
86 -76.6366 87 -76.0681 88 -76.2674 89 -76.0502 90 -76.1873
91 -76.0233 92 -75.8043 93 -76.0452 94 -76.2378 95 -75.9397
96 -76.0336 97 -75.9840 98 -76.0714 99 -75.7537 100 -75.4776
101 -76.0888 102 -39.0175 103 -40.7702 104 -39.0557 105 -40.7438
106 -39.0264 107 -40.8071 108 -39.0616 109 -40.8063 110 -40.0058
111 -40.0385 112 -40.2354 113 -39.9215 114 -39.8880 115 -40.0459
116 -40.2209 117 -39.8272
E-fermi : -1.9897 XC(G=0): -6.1585 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.0621 2.00000
2 -21.7138 2.00000
3 -21.5495 2.00000
4 -21.4534 2.00000
5 -21.4194 2.00000
6 -21.3901 2.00000
7 -21.3700 2.00000
8 -21.3364 2.00000
9 -21.3255 2.00000
10 -21.3071 2.00000
11 -21.2869 2.00000
12 -21.2255 2.00000
13 -21.1833 2.00000
14 -21.1026 2.00000
15 -20.9869 2.00000
16 -20.8835 2.00000
17 -20.8498 2.00000
18 -20.8427 2.00000
19 -20.8329 2.00000
20 -20.8221 2.00000
21 -20.8126 2.00000
22 -20.8012 2.00000
23 -20.7233 2.00000
24 -20.6316 2.00000
25 -20.4851 2.00000
26 -20.3856 2.00000
27 -20.3775 2.00000
28 -20.3724 2.00000
29 -20.3404 2.00000
30 -20.3310 2.00000
31 -20.3231 2.00000
32 -20.2600 2.00000
33 -20.1847 2.00000
34 -20.1769 2.00000
35 -20.1419 2.00000
36 -20.0941 2.00000
37 -20.0183 2.00000
38 -20.0063 2.00000
39 -19.9633 2.00000
40 -19.9451 2.00000
41 -19.9052 2.00000
42 -19.8714 2.00000
43 -19.8396 2.00000
44 -19.8266 2.00000
45 -19.8041 2.00000
46 -19.7933 2.00000
47 -19.7669 2.00000
48 -19.7633 2.00000
49 -19.7495 2.00000
50 -19.7463 2.00000
51 -19.7395 2.00000
52 -19.7347 2.00000
53 -19.7211 2.00000
54 -19.7139 2.00000
55 -19.7044 2.00000
56 -19.6969 2.00000
57 -19.6916 2.00000
58 -19.6826 2.00000
59 -19.6727 2.00000
60 -19.6607 2.00000
61 -19.6514 2.00000
62 -19.6461 2.00000
63 -19.6296 2.00000
64 -19.6202 2.00000
65 -19.5755 2.00000
66 -19.5329 2.00000
67 -19.5009 2.00000
68 -19.4611 2.00000
69 -19.4059 2.00000
70 -19.1916 2.00000
71 -11.5359 2.00000
72 -11.0852 2.00000
73 -10.8931 2.00000
74 -10.8254 2.00000
75 -10.7431 2.00000
76 -10.7162 2.00000
77 -10.6720 2.00000
78 -10.6110 2.00000
79 -10.5953 2.00000
80 -10.4915 2.00000
81 -10.2824 2.00000
82 -10.0443 2.00000
83 -10.0251 2.00000
84 -9.8495 2.00000
85 -9.8012 2.00000
86 -9.7211 2.00000
87 -9.6861 2.00000
88 -9.6722 2.00000
89 -9.6489 2.00000
90 -9.6200 2.00000
91 -9.4545 2.00000
92 -9.3028 2.00000
93 -8.9761 2.00000
94 -8.9324 2.00000
95 -8.8695 2.00000
96 -8.8526 2.00000
97 -8.7949 2.00000
98 -8.7303 2.00000
99 -8.6710 2.00000
100 -8.5890 2.00000
101 -8.5803 2.00000
102 -8.5328 2.00000
103 -8.4235 2.00000
104 -8.2246 2.00000
105 -8.1791 2.00000
106 -8.1530 2.00000
107 -8.1058 2.00000
108 -8.0976 2.00000
109 -8.0868 2.00000
110 -8.0634 2.00000
111 -8.0205 2.00000
112 -7.9527 2.00000
113 -7.9465 2.00000
114 -7.8928 2.00000
115 -7.8866 2.00000
116 -7.8576 2.00000
117 -7.8281 2.00000
118 -7.7833 2.00000
119 -7.7538 2.00000
120 -7.7432 2.00000
121 -7.6652 2.00000
122 -7.6169 2.00000
123 -7.6069 2.00000
124 -7.5807 2.00000
125 -7.5736 2.00000
126 -7.5502 2.00000
127 -7.5218 2.00000
128 -7.4863 2.00000
129 -7.4533 2.00000
130 -7.4290 2.00000
131 -7.4150 2.00000
132 -7.3853 2.00000
133 -7.3662 2.00000
134 -7.2757 2.00000
135 -7.2722 2.00000
136 -7.2533 2.00000
137 -7.1079 2.00000
138 -7.0671 2.00000
139 -6.7992 2.00000
140 -6.7059 2.00000
141 -6.6049 2.00000
142 -6.2080 2.00000
143 -5.8900 2.00000
144 -5.8168 2.00000
145 -5.7382 2.00000
146 -5.6608 2.00000
147 -5.5617 2.00000
148 -5.5053 2.00000
149 -5.4455 2.00000
150 -5.4389 2.00000
151 -5.4223 2.00000
152 -5.3932 2.00000
153 -5.3586 2.00000
154 -5.3420 2.00000
155 -5.3169 2.00000
156 -5.2932 2.00000
157 -5.2877 2.00000
158 -5.2153 2.00000
159 -5.2052 2.00000
160 -5.1940 2.00000
161 -5.1795 2.00000
162 -5.1509 2.00000
163 -5.1167 2.00000
164 -5.0953 2.00000
165 -5.0794 2.00000
166 -5.0492 2.00000
167 -5.0118 2.00000
168 -4.9812 2.00000
169 -4.9493 2.00000
170 -4.9300 2.00000
171 -4.9103 2.00000
172 -4.8819 2.00000
173 -4.8543 2.00000
174 -4.8428 2.00000
175 -4.8006 2.00000
176 -4.7866 2.00000
177 -4.7799 2.00000
178 -4.7440 2.00000
179 -4.7150 2.00000
180 -4.6928 2.00000
181 -4.6547 2.00000
182 -4.6389 2.00000
183 -4.6036 2.00000
184 -4.5948 2.00000
185 -4.5720 2.00000
186 -4.5644 2.00000
187 -4.5384 2.00000
188 -4.5179 2.00000
189 -4.5072 2.00000
190 -4.4679 2.00000
191 -4.4629 2.00000
192 -4.4501 2.00000
193 -4.4357 2.00000
194 -4.4156 2.00000
195 -4.3919 2.00000
196 -4.3629 2.00000
197 -4.3100 2.00000
198 -4.2907 2.00000
199 -4.2638 2.00000
200 -4.2187 2.00000
201 -4.1854 2.00000
202 -4.1770 2.00000
203 -4.1699 2.00000
204 -4.1568 2.00000
205 -4.1506 2.00000
206 -4.1216 2.00000
207 -4.0960 2.00000
208 -4.0809 2.00000
209 -4.0263 2.00000
210 -3.9918 2.00000
211 -3.9838 2.00000
212 -3.9598 2.00000
213 -3.9317 2.00000
214 -3.9090 2.00000
215 -3.8856 2.00000
216 -3.8648 2.00000
217 -3.8486 2.00000
218 -3.8451 2.00000
219 -3.8149 2.00000
220 -3.7846 2.00000
221 -3.7450 2.00000
222 -3.7064 2.00000
223 -3.6843 2.00000
224 -3.6563 2.00000
225 -3.6353 2.00000
226 -3.6200 2.00000
227 -3.6097 2.00000
228 -3.5806 2.00000
229 -3.5609 2.00000
230 -3.5269 2.00000
231 -3.5074 2.00000
232 -3.4842 2.00000
233 -3.4714 2.00000
234 -3.4476 2.00000
235 -3.4452 2.00000
236 -3.4307 2.00000
237 -3.3997 2.00000
238 -3.3817 2.00000
239 -3.3791 2.00000
240 -3.3558 2.00000
241 -3.3289 2.00000
242 -3.2906 2.00000
243 -3.2585 2.00000
244 -3.2296 2.00000
245 -3.2196 2.00000
246 -3.2050 2.00000
247 -3.1884 2.00000
248 -3.1530 2.00000
249 -3.1173 2.00000
250 -3.1111 2.00000
251 -3.0887 2.00000
252 -3.0579 2.00000
253 -3.0470 2.00000
254 -3.0357 2.00000
255 -3.0296 2.00000
256 -3.0126 2.00000
257 -2.9920 2.00000
258 -2.9776 2.00000
259 -2.9517 2.00000
260 -2.9437 2.00000
261 -2.9014 2.00000
262 -2.8767 2.00000
263 -2.8671 2.00000
264 -2.8435 2.00000
265 -2.8001 2.00000
266 -2.7563 2.00000
267 -2.7280 2.00000
268 -2.7141 2.00000
269 -2.7039 2.00001
270 -2.6713 2.00002
271 -2.6447 2.00004
272 -2.6340 2.00005
273 -2.5829 2.00023
274 -2.5548 2.00048
275 -2.5347 2.00080
276 -2.4743 2.00324
277 -2.4664 2.00383
278 -2.4293 2.00801
279 -2.1611 2.00645
280 -2.1448 1.96705
281 2.7278 -0.00000
282 3.0481 -0.00000
283 3.6221 0.00000
284 4.0235 0.00000
285 4.2991 0.00000
286 4.3195 0.00000
287 4.5254 0.00000
288 4.6285 0.00000
289 4.6899 0.00000
290 4.8209 0.00000
291 4.9037 0.00000
292 5.0292 0.00000
293 5.0390 0.00000
294 5.2118 0.00000
295 5.2342 0.00000
296 5.3375 0.00000
297 5.3969 0.00000
298 5.4250 0.00000
299 5.4914 0.00000
300 5.5481 0.00000
301 5.5896 0.00000
302 5.6749 0.00000
303 5.7775 0.00000
304 5.8328 0.00000
305 5.8712 0.00000
306 5.9421 0.00000
307 6.0458 0.00000
308 6.1159 0.00000
309 6.1434 0.00000
310 6.1615 0.00000
311 6.1945 0.00000
312 6.2173 0.00000
313 6.3399 0.00000
314 6.3852 0.00000
315 6.4089 0.00000
316 6.4335 0.00000
317 6.4589 0.00000
318 6.5019 0.00000
319 6.5198 0.00000
320 6.5609 0.00000
321 6.5810 0.00000
322 6.6154 0.00000
323 6.6317 0.00000
324 6.6483 0.00000
325 6.7114 0.00000
326 6.7325 0.00000
327 6.7590 0.00000
328 6.7903 0.00000
329 6.8382 0.00000
330 6.8504 0.00000
331 6.9032 0.00000
332 6.9089 0.00000
333 6.9830 0.00000
334 6.9924 0.00000
335 7.0164 0.00000
336 7.0734 0.00000
337 7.1049 0.00000
338 7.1139 0.00000
339 7.1488 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.0458 2.00000
2 -21.6328 2.00000
3 -21.5902 2.00000
4 -21.5381 2.00000
5 -21.4726 2.00000
6 -21.3845 2.00000
7 -21.3345 2.00000
8 -21.3044 2.00000
9 -21.3017 2.00000
10 -21.2842 2.00000
11 -21.2334 2.00000
12 -21.2070 2.00000
13 -21.1862 2.00000
14 -21.1570 2.00000
15 -21.0983 2.00000
16 -21.0709 2.00000
17 -20.9280 2.00000
18 -20.8990 2.00000
19 -20.8510 2.00000
20 -20.8131 2.00000
21 -20.7115 2.00000
22 -20.6234 2.00000
23 -20.6142 2.00000
24 -20.5306 2.00000
25 -20.5222 2.00000
26 -20.4474 2.00000
27 -20.4245 2.00000
28 -20.3967 2.00000
29 -20.3189 2.00000
30 -20.2885 2.00000
31 -20.2616 2.00000
32 -20.2292 2.00000
33 -20.1885 2.00000
34 -20.1542 2.00000
35 -20.1123 2.00000
36 -20.0720 2.00000
37 -20.0417 2.00000
38 -19.9829 2.00000
39 -19.9555 2.00000
40 -19.9398 2.00000
41 -19.8973 2.00000
42 -19.8822 2.00000
43 -19.8528 2.00000
44 -19.8298 2.00000
45 -19.8171 2.00000
46 -19.7903 2.00000
47 -19.7794 2.00000
48 -19.7659 2.00000
49 -19.7544 2.00000
50 -19.7500 2.00000
51 -19.7443 2.00000
52 -19.7325 2.00000
53 -19.7318 2.00000
54 -19.7199 2.00000
55 -19.7143 2.00000
56 -19.7089 2.00000
57 -19.7055 2.00000
58 -19.6977 2.00000
59 -19.6829 2.00000
60 -19.6709 2.00000
61 -19.6630 2.00000
62 -19.6518 2.00000
63 -19.6403 2.00000
64 -19.6257 2.00000
65 -19.5768 2.00000
66 -19.5334 2.00000
67 -19.4992 2.00000
68 -19.4657 2.00000
69 -19.4064 2.00000
70 -19.1906 2.00000
71 -11.3053 2.00000
72 -11.2072 2.00000
73 -10.9543 2.00000
74 -10.8383 2.00000
75 -10.7984 2.00000
76 -10.5964 2.00000
77 -10.5913 2.00000
78 -10.5450 2.00000
79 -10.4493 2.00000
80 -10.4157 2.00000
81 -10.3901 2.00000
82 -10.3656 2.00000
83 -10.2865 2.00000
84 -10.1166 2.00000
85 -9.8808 2.00000
86 -9.7971 2.00000
87 -9.7208 2.00000
88 -9.5596 2.00000
89 -9.3749 2.00000
90 -9.2268 2.00000
91 -9.2056 2.00000
92 -9.0310 2.00000
93 -8.9927 2.00000
94 -8.9856 2.00000
95 -8.9608 2.00000
96 -8.9396 2.00000
97 -8.8921 2.00000
98 -8.8409 2.00000
99 -8.7748 2.00000
100 -8.7674 2.00000
101 -8.6615 2.00000
102 -8.4877 2.00000
103 -8.3402 2.00000
104 -8.2639 2.00000
105 -8.2338 2.00000
106 -8.1226 2.00000
107 -8.1051 2.00000
108 -8.0938 2.00000
109 -8.0796 2.00000
110 -8.0615 2.00000
111 -7.9914 2.00000
112 -7.9545 2.00000
113 -7.9272 2.00000
114 -7.8953 2.00000
115 -7.8902 2.00000
116 -7.8802 2.00000
117 -7.7871 2.00000
118 -7.7752 2.00000
119 -7.7212 2.00000
120 -7.6874 2.00000
121 -7.6383 2.00000
122 -7.6169 2.00000
123 -7.6118 2.00000
124 -7.5909 2.00000
125 -7.5462 2.00000
126 -7.5175 2.00000
127 -7.5034 2.00000
128 -7.4896 2.00000
129 -7.4564 2.00000
130 -7.4402 2.00000
131 -7.4133 2.00000
132 -7.3967 2.00000
133 -7.3699 2.00000
134 -7.3289 2.00000
135 -7.3031 2.00000
136 -7.2669 2.00000
137 -7.1899 2.00000
138 -7.0935 2.00000
139 -6.7703 2.00000
140 -6.6761 2.00000
141 -6.5857 2.00000
142 -6.2560 2.00000
143 -5.8269 2.00000
144 -5.7947 2.00000
145 -5.7650 2.00000
146 -5.6484 2.00000
147 -5.5923 2.00000
148 -5.5142 2.00000
149 -5.4914 2.00000
150 -5.4464 2.00000
151 -5.4198 2.00000
152 -5.3859 2.00000
153 -5.3645 2.00000
154 -5.3511 2.00000
155 -5.2766 2.00000
156 -5.2569 2.00000
157 -5.2455 2.00000
158 -5.2230 2.00000
159 -5.1798 2.00000
160 -5.1762 2.00000
161 -5.1541 2.00000
162 -5.1232 2.00000
163 -5.0917 2.00000
164 -5.0575 2.00000
165 -5.0474 2.00000
166 -5.0408 2.00000
167 -5.0245 2.00000
168 -5.0040 2.00000
169 -4.9672 2.00000
170 -4.9535 2.00000
171 -4.9406 2.00000
172 -4.9307 2.00000
173 -4.8920 2.00000
174 -4.8690 2.00000
175 -4.8353 2.00000
176 -4.8222 2.00000
177 -4.7879 2.00000
178 -4.7570 2.00000
179 -4.7061 2.00000
180 -4.6824 2.00000
181 -4.6702 2.00000
182 -4.6534 2.00000
183 -4.6322 2.00000
184 -4.6136 2.00000
185 -4.5887 2.00000
186 -4.5807 2.00000
187 -4.5659 2.00000
188 -4.5173 2.00000
189 -4.4901 2.00000
190 -4.4685 2.00000
191 -4.4573 2.00000
192 -4.4190 2.00000
193 -4.3876 2.00000
194 -4.3718 2.00000
195 -4.3399 2.00000
196 -4.3089 2.00000
197 -4.2909 2.00000
198 -4.2678 2.00000
199 -4.2393 2.00000
200 -4.2035 2.00000
201 -4.1875 2.00000
202 -4.1421 2.00000
203 -4.1418 2.00000
204 -4.1150 2.00000
205 -4.0903 2.00000
206 -4.0787 2.00000
207 -4.0671 2.00000
208 -4.0355 2.00000
209 -4.0304 2.00000
210 -3.9867 2.00000
211 -3.9752 2.00000
212 -3.9539 2.00000
213 -3.9348 2.00000
214 -3.9210 2.00000
215 -3.8922 2.00000
216 -3.8841 2.00000
217 -3.8695 2.00000
218 -3.8607 2.00000
219 -3.8415 2.00000
220 -3.8229 2.00000
221 -3.7898 2.00000
222 -3.7671 2.00000
223 -3.7246 2.00000
224 -3.6987 2.00000
225 -3.6735 2.00000
226 -3.6526 2.00000
227 -3.6418 2.00000
228 -3.6157 2.00000
229 -3.5969 2.00000
230 -3.5672 2.00000
231 -3.5446 2.00000
232 -3.5227 2.00000
233 -3.4907 2.00000
234 -3.4739 2.00000
235 -3.4558 2.00000
236 -3.4202 2.00000
237 -3.3943 2.00000
238 -3.3865 2.00000
239 -3.3487 2.00000
240 -3.3405 2.00000
241 -3.3143 2.00000
242 -3.2769 2.00000
243 -3.2240 2.00000
244 -3.1975 2.00000
245 -3.1739 2.00000
246 -3.1565 2.00000
247 -3.1434 2.00000
248 -3.1350 2.00000
249 -3.1223 2.00000
250 -3.1038 2.00000
251 -3.0763 2.00000
252 -3.0595 2.00000
253 -3.0566 2.00000
254 -3.0308 2.00000
255 -3.0240 2.00000
256 -2.9990 2.00000
257 -2.9824 2.00000
258 -2.9651 2.00000
259 -2.9440 2.00000
260 -2.9337 2.00000
261 -2.9026 2.00000
262 -2.8728 2.00000
263 -2.8588 2.00000
264 -2.8138 2.00000
265 -2.7707 2.00000
266 -2.7628 2.00000
267 -2.7572 2.00000
268 -2.7098 2.00000
269 -2.6844 2.00001
270 -2.6771 2.00001
271 -2.6341 2.00005
272 -2.6240 2.00007
273 -2.6100 2.00010
274 -2.5864 2.00020
275 -2.5782 2.00026
276 -2.5194 2.00116
277 -2.5039 2.00167
278 -2.4520 2.00515
279 -2.1661 2.01638
280 -2.1398 1.95280
281 3.0341 -0.00000
282 3.4499 0.00000
283 3.5399 0.00000
284 3.6974 0.00000
285 4.0689 0.00000
286 4.2097 0.00000
287 4.5019 0.00000
288 4.5884 0.00000
289 4.6452 0.00000
290 4.7621 0.00000
291 4.8123 0.00000
292 4.8827 0.00000
293 5.0525 0.00000
294 5.0971 0.00000
295 5.1989 0.00000
296 5.2265 0.00000
297 5.3921 0.00000
298 5.5443 0.00000
299 5.5621 0.00000
300 5.6593 0.00000
301 5.7416 0.00000
302 5.7777 0.00000
303 5.8151 0.00000
304 5.8591 0.00000
305 5.9130 0.00000
306 5.9703 0.00000
307 6.0134 0.00000
308 6.0904 0.00000
309 6.1033 0.00000
310 6.1645 0.00000
311 6.2217 0.00000
312 6.2632 0.00000
313 6.2745 0.00000
314 6.3969 0.00000
315 6.4074 0.00000
316 6.4715 0.00000
317 6.4938 0.00000
318 6.5205 0.00000
319 6.5424 0.00000
320 6.5816 0.00000
321 6.6467 0.00000
322 6.6558 0.00000
323 6.6758 0.00000
324 6.7000 0.00000
325 6.7360 0.00000
326 6.7673 0.00000
327 6.8229 0.00000
328 6.8330 0.00000
329 6.8640 0.00000
330 6.8712 0.00000
331 6.8961 0.00000
332 6.9378 0.00000
333 6.9473 0.00000
334 6.9626 0.00000
335 6.9838 0.00000
336 7.0299 0.00000
337 7.0471 0.00000
338 7.0924 0.00000
339 7.1047 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.0486 2.00000
2 -21.6277 2.00000
3 -21.5961 2.00000
4 -21.5239 2.00000
5 -21.4434 2.00000
6 -21.3836 2.00000
7 -21.3370 2.00000
8 -21.3060 2.00000
9 -21.2938 2.00000
10 -21.2699 2.00000
11 -21.2263 2.00000
12 -21.2097 2.00000
13 -21.1988 2.00000
14 -21.1844 2.00000
15 -21.1462 2.00000
16 -21.1016 2.00000
17 -20.9858 2.00000
18 -20.8847 2.00000
19 -20.8600 2.00000
20 -20.7475 2.00000
21 -20.6611 2.00000
22 -20.6240 2.00000
23 -20.5300 2.00000
24 -20.5007 2.00000
25 -20.4915 2.00000
26 -20.4702 2.00000
27 -20.4620 2.00000
28 -20.4340 2.00000
29 -20.3428 2.00000
30 -20.2871 2.00000
31 -20.2757 2.00000
32 -20.2594 2.00000
33 -20.2344 2.00000
34 -20.1847 2.00000
35 -20.1391 2.00000
36 -20.0292 2.00000
37 -20.0125 2.00000
38 -19.9669 2.00000
39 -19.9547 2.00000
40 -19.9356 2.00000
41 -19.9035 2.00000
42 -19.8792 2.00000
43 -19.8477 2.00000
44 -19.8239 2.00000
45 -19.7938 2.00000
46 -19.7857 2.00000
47 -19.7809 2.00000
48 -19.7668 2.00000
49 -19.7583 2.00000
50 -19.7460 2.00000
51 -19.7353 2.00000
52 -19.7296 2.00000
53 -19.7199 2.00000
54 -19.7084 2.00000
55 -19.7042 2.00000
56 -19.6956 2.00000
57 -19.6901 2.00000
58 -19.6870 2.00000
59 -19.6813 2.00000
60 -19.6750 2.00000
61 -19.6686 2.00000
62 -19.6639 2.00000
63 -19.6472 2.00000
64 -19.6150 2.00000
65 -19.5658 2.00000
66 -19.5469 2.00000
67 -19.5369 2.00000
68 -19.4933 2.00000
69 -19.4281 2.00000
70 -19.1818 2.00000
71 -11.3246 2.00000
72 -11.2648 2.00000
73 -11.0087 2.00000
74 -10.9083 2.00000
75 -10.6494 2.00000
76 -10.5108 2.00000
77 -10.4794 2.00000
78 -10.4540 2.00000
79 -10.4422 2.00000
80 -10.4207 2.00000
81 -10.3968 2.00000
82 -10.3143 2.00000
83 -10.3118 2.00000
84 -10.2311 2.00000
85 -9.9912 2.00000
86 -9.9665 2.00000
87 -9.6796 2.00000
88 -9.5923 2.00000
89 -9.2109 2.00000
90 -9.1456 2.00000
91 -9.1209 2.00000
92 -9.0868 2.00000
93 -9.0559 2.00000
94 -9.0261 2.00000
95 -9.0065 2.00000
96 -8.9598 2.00000
97 -8.8423 2.00000
98 -8.7591 2.00000
99 -8.6957 2.00000
100 -8.5908 2.00000
101 -8.5222 2.00000
102 -8.4854 2.00000
103 -8.4788 2.00000
104 -8.4354 2.00000
105 -8.3159 2.00000
106 -8.2708 2.00000
107 -8.2120 2.00000
108 -8.1852 2.00000
109 -8.0989 2.00000
110 -8.0311 2.00000
111 -7.9873 2.00000
112 -7.9675 2.00000
113 -7.8881 2.00000
114 -7.8692 2.00000
115 -7.8545 2.00000
116 -7.8472 2.00000
117 -7.7944 2.00000
118 -7.7700 2.00000
119 -7.7172 2.00000
120 -7.6969 2.00000
121 -7.6555 2.00000
122 -7.6376 2.00000
123 -7.6131 2.00000
124 -7.5760 2.00000
125 -7.5609 2.00000
126 -7.5291 2.00000
127 -7.5167 2.00000
128 -7.4826 2.00000
129 -7.4777 2.00000
130 -7.4413 2.00000
131 -7.4252 2.00000
132 -7.3977 2.00000
133 -7.3596 2.00000
134 -7.3340 2.00000
135 -7.3175 2.00000
136 -7.2520 2.00000
137 -7.1208 2.00000
138 -7.0755 2.00000
139 -6.7723 2.00000
140 -6.7158 2.00000
141 -6.6040 2.00000
142 -6.2015 2.00000
143 -5.8426 2.00000
144 -5.6666 2.00000
145 -5.5907 2.00000
146 -5.5679 2.00000
147 -5.5641 2.00000
148 -5.5310 2.00000
149 -5.4881 2.00000
150 -5.4589 2.00000
151 -5.4422 2.00000
152 -5.3999 2.00000
153 -5.3721 2.00000
154 -5.3538 2.00000
155 -5.3390 2.00000
156 -5.3109 2.00000
157 -5.2778 2.00000
158 -5.2219 2.00000
159 -5.2084 2.00000
160 -5.1758 2.00000
161 -5.1284 2.00000
162 -5.0958 2.00000
163 -5.0790 2.00000
164 -5.0716 2.00000
165 -5.0555 2.00000
166 -5.0409 2.00000
167 -5.0020 2.00000
168 -4.9742 2.00000
169 -4.9469 2.00000
170 -4.9369 2.00000
171 -4.9201 2.00000
172 -4.9026 2.00000
173 -4.8841 2.00000
174 -4.8463 2.00000
175 -4.8251 2.00000
176 -4.8126 2.00000
177 -4.7809 2.00000
178 -4.7665 2.00000
179 -4.7391 2.00000
180 -4.7368 2.00000
181 -4.7071 2.00000
182 -4.6611 2.00000
183 -4.6599 2.00000
184 -4.6326 2.00000
185 -4.6158 2.00000
186 -4.5800 2.00000
187 -4.5503 2.00000
188 -4.5291 2.00000
189 -4.5060 2.00000
190 -4.4770 2.00000
191 -4.4662 2.00000
192 -4.4361 2.00000
193 -4.4276 2.00000
194 -4.4194 2.00000
195 -4.3707 2.00000
196 -4.3536 2.00000
197 -4.3309 2.00000
198 -4.2889 2.00000
199 -4.2548 2.00000
200 -4.1893 2.00000
201 -4.1619 2.00000
202 -4.1534 2.00000
203 -4.1344 2.00000
204 -4.1153 2.00000
205 -4.0872 2.00000
206 -4.0743 2.00000
207 -4.0454 2.00000
208 -4.0347 2.00000
209 -4.0290 2.00000
210 -4.0080 2.00000
211 -3.9854 2.00000
212 -3.9469 2.00000
213 -3.9325 2.00000
214 -3.9138 2.00000
215 -3.8744 2.00000
216 -3.8645 2.00000
217 -3.8586 2.00000
218 -3.8282 2.00000
219 -3.8038 2.00000
220 -3.7883 2.00000
221 -3.7531 2.00000
222 -3.7392 2.00000
223 -3.7370 2.00000
224 -3.7070 2.00000
225 -3.6853 2.00000
226 -3.6524 2.00000
227 -3.6272 2.00000
228 -3.5943 2.00000
229 -3.5735 2.00000
230 -3.5335 2.00000
231 -3.5157 2.00000
232 -3.5004 2.00000
233 -3.4882 2.00000
234 -3.4559 2.00000
235 -3.4303 2.00000
236 -3.4100 2.00000
237 -3.3799 2.00000
238 -3.3779 2.00000
239 -3.3533 2.00000
240 -3.2836 2.00000
241 -3.2778 2.00000
242 -3.2698 2.00000
243 -3.2553 2.00000
244 -3.2196 2.00000
245 -3.2038 2.00000
246 -3.1928 2.00000
247 -3.1675 2.00000
248 -3.1589 2.00000
249 -3.1476 2.00000
250 -3.1126 2.00000
251 -3.1060 2.00000
252 -3.0904 2.00000
253 -3.0668 2.00000
254 -3.0527 2.00000
255 -3.0175 2.00000
256 -3.0056 2.00000
257 -2.9923 2.00000
258 -2.9756 2.00000
259 -2.9490 2.00000
260 -2.9281 2.00000
261 -2.9092 2.00000
262 -2.9003 2.00000
263 -2.8462 2.00000
264 -2.8277 2.00000
265 -2.8022 2.00000
266 -2.7765 2.00000
267 -2.7536 2.00000
268 -2.7243 2.00000
269 -2.6975 2.00001
270 -2.6821 2.00001
271 -2.6499 2.00003
272 -2.6336 2.00005
273 -2.5861 2.00021
274 -2.5684 2.00033
275 -2.5384 2.00073
276 -2.5016 2.00177
277 -2.4815 2.00278
278 -2.4394 2.00661
279 -2.1826 2.04211
280 -2.1460 1.97040
281 3.2510 -0.00000
282 3.3428 0.00000
283 3.5198 0.00000
284 3.5487 0.00000
285 4.0854 0.00000
286 4.2180 0.00000
287 4.3851 0.00000
288 4.5979 0.00000
289 4.6215 0.00000
290 4.6418 0.00000
291 4.8434 0.00000
292 4.9258 0.00000
293 5.0128 0.00000
294 5.0799 0.00000
295 5.2717 0.00000
296 5.3748 0.00000
297 5.4771 0.00000
298 5.5664 0.00000
299 5.6052 0.00000
300 5.6592 0.00000
301 5.7250 0.00000
302 5.7645 0.00000
303 5.7963 0.00000
304 5.8219 0.00000
305 5.8590 0.00000
306 5.9222 0.00000
307 6.0212 0.00000
308 6.0852 0.00000
309 6.1222 0.00000
310 6.1880 0.00000
311 6.2456 0.00000
312 6.2665 0.00000
313 6.3079 0.00000
314 6.3922 0.00000
315 6.4066 0.00000
316 6.4094 0.00000
317 6.4572 0.00000
318 6.5248 0.00000
319 6.5333 0.00000
320 6.5695 0.00000
321 6.5748 0.00000
322 6.6338 0.00000
323 6.6680 0.00000
324 6.6801 0.00000
325 6.6943 0.00000
326 6.7867 0.00000
327 6.7988 0.00000
328 6.8627 0.00000
329 6.8668 0.00000
330 6.8918 0.00000
331 6.9287 0.00000
332 6.9516 0.00000
333 6.9732 0.00000
334 6.9956 0.00000
335 7.0381 0.00000
336 7.0949 0.00000
337 7.1057 0.00000
338 7.1363 0.00000
339 7.1734 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.0344 2.00000
2 -21.5411 2.00000
3 -21.4979 2.00000
4 -21.4861 2.00000
5 -21.4778 2.00000
6 -21.4589 2.00000
7 -21.4235 2.00000
8 -21.4029 2.00000
9 -21.3939 2.00000
10 -21.3086 2.00000
11 -21.2750 2.00000
12 -21.2460 2.00000
13 -21.1770 2.00000
14 -21.1246 2.00000
15 -21.0521 2.00000
16 -21.0350 2.00000
17 -20.9301 2.00000
18 -20.8871 2.00000
19 -20.8532 2.00000
20 -20.7595 2.00000
21 -20.7334 2.00000
22 -20.6877 2.00000
23 -20.6143 2.00000
24 -20.5394 2.00000
25 -20.5028 2.00000
26 -20.4836 2.00000
27 -20.3609 2.00000
28 -20.3223 2.00000
29 -20.3080 2.00000
30 -20.2766 2.00000
31 -20.2266 2.00000
32 -20.1768 2.00000
33 -20.1350 2.00000
34 -20.1007 2.00000
35 -20.0859 2.00000
36 -20.0743 2.00000
37 -20.0531 2.00000
38 -20.0264 2.00000
39 -19.9982 2.00000
40 -19.9399 2.00000
41 -19.9197 2.00000
42 -19.8922 2.00000
43 -19.8593 2.00000
44 -19.8334 2.00000
45 -19.8278 2.00000
46 -19.7872 2.00000
47 -19.7728 2.00000
48 -19.7617 2.00000
49 -19.7537 2.00000
50 -19.7519 2.00000
51 -19.7482 2.00000
52 -19.7244 2.00000
53 -19.7216 2.00000
54 -19.7147 2.00000
55 -19.7099 2.00000
56 -19.7017 2.00000
57 -19.6990 2.00000
58 -19.6943 2.00000
59 -19.6822 2.00000
60 -19.6786 2.00000
61 -19.6686 2.00000
62 -19.6648 2.00000
63 -19.6603 2.00000
64 -19.6485 2.00000
65 -19.5632 2.00000
66 -19.5462 2.00000
67 -19.5353 2.00000
68 -19.5026 2.00000
69 -19.4273 2.00000
70 -19.1802 2.00000
71 -11.1158 2.00000
72 -11.0286 2.00000
73 -10.9740 2.00000
74 -10.9272 2.00000
75 -10.8888 2.00000
76 -10.7108 2.00000
77 -10.6814 2.00000
78 -10.5973 2.00000
79 -10.5336 2.00000
80 -10.4703 2.00000
81 -10.3416 2.00000
82 -10.2832 2.00000
83 -10.1903 2.00000
84 -10.1460 2.00000
85 -9.8627 2.00000
86 -9.7804 2.00000
87 -9.7020 2.00000
88 -9.5531 2.00000
89 -9.3605 2.00000
90 -9.3010 2.00000
91 -9.2677 2.00000
92 -9.0730 2.00000
93 -8.9830 2.00000
94 -8.9399 2.00000
95 -8.9256 2.00000
96 -8.8650 2.00000
97 -8.7704 2.00000
98 -8.7180 2.00000
99 -8.6348 2.00000
100 -8.6268 2.00000
101 -8.5510 2.00000
102 -8.5218 2.00000
103 -8.4942 2.00000
104 -8.4484 2.00000
105 -8.3892 2.00000
106 -8.3624 2.00000
107 -8.2552 2.00000
108 -8.1944 2.00000
109 -8.1127 2.00000
110 -8.0399 2.00000
111 -7.9781 2.00000
112 -7.9656 2.00000
113 -7.9038 2.00000
114 -7.8665 2.00000
115 -7.8081 2.00000
116 -7.7969 2.00000
117 -7.7351 2.00000
118 -7.7057 2.00000
119 -7.6957 2.00000
120 -7.6741 2.00000
121 -7.6605 2.00000
122 -7.6327 2.00000
123 -7.6008 2.00000
124 -7.5804 2.00000
125 -7.5755 2.00000
126 -7.5685 2.00000
127 -7.5318 2.00000
128 -7.4956 2.00000
129 -7.4783 2.00000
130 -7.4652 2.00000
131 -7.4267 2.00000
132 -7.3893 2.00000
133 -7.3665 2.00000
134 -7.3641 2.00000
135 -7.3165 2.00000
136 -7.2580 2.00000
137 -7.1769 2.00000
138 -7.1084 2.00000
139 -6.7294 2.00000
140 -6.7052 2.00000
141 -6.5856 2.00000
142 -6.2561 2.00000
143 -5.7902 2.00000
144 -5.6541 2.00000
145 -5.6245 2.00000
146 -5.6166 2.00000
147 -5.5809 2.00000
148 -5.4937 2.00000
149 -5.4871 2.00000
150 -5.4304 2.00000
151 -5.3890 2.00000
152 -5.3760 2.00000
153 -5.3494 2.00000
154 -5.3287 2.00000
155 -5.3195 2.00000
156 -5.2987 2.00000
157 -5.2820 2.00000
158 -5.1918 2.00000
159 -5.1863 2.00000
160 -5.1781 2.00000
161 -5.1552 2.00000
162 -5.1372 2.00000
163 -5.1163 2.00000
164 -5.0842 2.00000
165 -5.0683 2.00000
166 -5.0488 2.00000
167 -5.0303 2.00000
168 -5.0012 2.00000
169 -4.9668 2.00000
170 -4.9567 2.00000
171 -4.9285 2.00000
172 -4.9061 2.00000
173 -4.8706 2.00000
174 -4.8586 2.00000
175 -4.8106 2.00000
176 -4.8052 2.00000
177 -4.7720 2.00000
178 -4.7439 2.00000
179 -4.7385 2.00000
180 -4.7297 2.00000
181 -4.6869 2.00000
182 -4.6808 2.00000
183 -4.6564 2.00000
184 -4.6498 2.00000
185 -4.6304 2.00000
186 -4.6027 2.00000
187 -4.5766 2.00000
188 -4.5608 2.00000
189 -4.5491 2.00000
190 -4.4802 2.00000
191 -4.4631 2.00000
192 -4.4497 2.00000
193 -4.4303 2.00000
194 -4.3910 2.00000
195 -4.3315 2.00000
196 -4.2872 2.00000
197 -4.2665 2.00000
198 -4.2155 2.00000
199 -4.2053 2.00000
200 -4.1974 2.00000
201 -4.1502 2.00000
202 -4.1355 2.00000
203 -4.1214 2.00000
204 -4.0917 2.00000
205 -4.0779 2.00000
206 -4.0449 2.00000
207 -4.0295 2.00000
208 -4.0128 2.00000
209 -3.9954 2.00000
210 -3.9728 2.00000
211 -3.9538 2.00000
212 -3.9302 2.00000
213 -3.9194 2.00000
214 -3.9033 2.00000
215 -3.8999 2.00000
216 -3.8718 2.00000
217 -3.8459 2.00000
218 -3.8362 2.00000
219 -3.8269 2.00000
220 -3.7994 2.00000
221 -3.7882 2.00000
222 -3.7803 2.00000
223 -3.7658 2.00000
224 -3.7368 2.00000
225 -3.7058 2.00000
226 -3.7009 2.00000
227 -3.6720 2.00000
228 -3.6403 2.00000
229 -3.6181 2.00000
230 -3.5898 2.00000
231 -3.5610 2.00000
232 -3.5396 2.00000
233 -3.5193 2.00000
234 -3.4759 2.00000
235 -3.4452 2.00000
236 -3.4105 2.00000
237 -3.3789 2.00000
238 -3.3445 2.00000
239 -3.3390 2.00000
240 -3.3334 2.00000
241 -3.2971 2.00000
242 -3.2789 2.00000
243 -3.2413 2.00000
244 -3.2346 2.00000
245 -3.2099 2.00000
246 -3.1671 2.00000
247 -3.1472 2.00000
248 -3.1182 2.00000
249 -3.1065 2.00000
250 -3.0838 2.00000
251 -3.0520 2.00000
252 -3.0493 2.00000
253 -3.0345 2.00000
254 -3.0124 2.00000
255 -2.9986 2.00000
256 -2.9885 2.00000
257 -2.9858 2.00000
258 -2.9690 2.00000
259 -2.9486 2.00000
260 -2.9157 2.00000
261 -2.9046 2.00000
262 -2.8981 2.00000
263 -2.8442 2.00000
264 -2.8177 2.00000
265 -2.7982 2.00000
266 -2.7687 2.00000
267 -2.7507 2.00000
268 -2.7224 2.00000
269 -2.7037 2.00001
270 -2.6478 2.00003
271 -2.6347 2.00005
272 -2.6306 2.00006
273 -2.6231 2.00007
274 -2.6072 2.00011
275 -2.5699 2.00032
276 -2.5559 2.00047
277 -2.5287 2.00093
278 -2.4848 2.00258
279 -2.1845 2.04453
280 -2.1415 1.95773
281 3.4834 0.00000
282 3.6146 0.00000
283 3.8511 0.00000
284 3.9101 0.00000
285 3.9478 0.00000
286 3.9683 0.00000
287 4.0218 0.00000
288 4.2945 0.00000
289 4.5444 0.00000
290 4.6116 0.00000
291 4.6911 0.00000
292 4.7528 0.00000
293 4.9739 0.00000
294 5.0118 0.00000
295 5.2023 0.00000
296 5.2440 0.00000
297 5.3117 0.00000
298 5.3289 0.00000
299 5.3801 0.00000
300 5.4944 0.00000
301 5.5940 0.00000
302 5.7307 0.00000
303 5.8890 0.00000
304 6.0070 0.00000
305 6.0495 0.00000
306 6.1070 0.00000
307 6.1757 0.00000
308 6.1844 0.00000
309 6.2728 0.00000
310 6.2964 0.00000
311 6.3451 0.00000
312 6.3943 0.00000
313 6.4085 0.00000
314 6.4333 0.00000
315 6.4864 0.00000
316 6.5217 0.00000
317 6.5556 0.00000
318 6.6216 0.00000
319 6.6370 0.00000
320 6.6481 0.00000
321 6.6747 0.00000
322 6.7300 0.00000
323 6.7413 0.00000
324 6.7649 0.00000
325 6.8252 0.00000
326 6.8370 0.00000
327 6.8572 0.00000
328 6.8689 0.00000
329 6.8966 0.00000
330 6.9316 0.00000
331 6.9622 0.00000
332 6.9717 0.00000
333 6.9880 0.00000
334 7.0121 0.00000
335 7.0277 0.00000
336 7.0575 0.00000
337 7.0900 0.00000
338 7.1327 0.00000
339 7.1684 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
19.186 26.772 -0.002 -0.001 -0.001 -0.004 -0.003 -0.002
26.772 37.364 -0.003 -0.002 -0.002 -0.006 -0.004 -0.003
-0.002 -0.003 4.280 -0.000 0.000 7.981 -0.000 0.000
-0.001 -0.002 -0.000 4.279 -0.000 -0.000 7.981 -0.000
-0.001 -0.002 0.000 -0.000 4.280 0.000 -0.000 7.981
-0.004 -0.006 7.981 -0.000 0.000 14.894 -0.001 0.000
-0.003 -0.004 -0.000 7.981 -0.000 -0.001 14.894 -0.001
-0.002 -0.003 0.000 -0.000 7.981 0.000 -0.001 14.894
total augmentation occupancy for first ion, spin component: 1
13.354 -7.076 0.196 0.003 0.072 -0.081 -0.004 -0.031
-7.076 3.880 -0.115 0.001 -0.040 0.046 0.001 0.018
0.196 -0.115 5.978 0.058 -0.117 -1.967 -0.015 0.046
0.003 0.001 0.058 6.439 0.020 -0.015 -2.146 -0.009
0.072 -0.040 -0.117 0.020 5.973 0.046 -0.009 -1.964
-0.081 0.046 -1.967 -0.015 0.046 0.667 0.005 -0.017
-0.004 0.001 -0.015 -2.146 -0.009 0.005 0.735 0.003
-0.031 0.018 0.046 -0.009 -1.964 -0.017 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 57493.99419 57503.76553-68959.92096 -28.11296 327.27729 -148.45609
Hartree 67616.26043 67288.77391-56843.52324 14.46949 316.26175 -48.06464
E(xc) -2610.35468 -2608.59733 -2609.96662 0.79912 -0.09491 -0.31340
Local ************************117915.71990 35.86197 -646.79237 155.35049
n-local -804.64049 -796.27530 -780.22323 -10.31164 -0.80333 -3.96067
augment 337.20035 331.45983 328.78441 -0.20296 0.25910 2.99322
Kinetic 10556.70014 10464.68427 10419.18422 -4.93504 2.15628 44.58683
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.4468013 -28.6908344 -46.3483258 7.5679769 -1.7361938 2.1357490
in kB -13.2861544 -20.6643335 -33.3819940 5.4507721 -1.2504790 1.5382554
external PRESSURE = -22.4441606 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
-----------------------------------------------------------------------------------------------
0.437E+01 0.106E+02 0.737E+02 -.392E+01 -.976E+01 -.733E+02 -.448E+00 -.761E+00 -.131E+00 0.269E-02 0.325E-02 0.323E-01
0.229E+01 0.765E+01 0.231E+03 -.244E+01 -.743E+01 -.231E+03 0.750E-01 -.272E+00 -.410E+00 -.863E-03 -.163E-03 0.289E-01
0.408E+02 0.533E+02 -.455E+03 -.405E+02 -.542E+02 0.455E+03 -.185E+00 0.103E+01 0.579E-01 0.357E-02 0.132E-01 -.103E-02
0.220E+01 -.922E+01 0.508E+03 -.254E+01 0.119E+02 -.509E+03 0.327E+00 -.268E+01 0.137E+01 0.885E-02 -.636E-02 0.113E-02
0.157E+02 -.120E+01 -.770E+02 -.131E+02 0.213E+01 0.776E+02 -.249E+01 -.518E+00 -.842E+00 0.906E-02 0.800E-02 0.331E-01
0.816E+01 0.265E+00 0.375E+03 -.797E+01 -.102E+00 -.375E+03 -.193E+00 -.151E+00 0.191E+00 -.120E-02 0.104E-02 0.243E-01
-.110E+02 0.168E+01 -.224E+03 0.455E+01 0.126E+00 0.224E+03 0.636E+01 -.208E+01 -.801E+00 -.126E-01 -.549E-02 0.164E-01
-.241E+00 0.415E+00 0.751E+02 0.119E+00 -.597E+00 -.747E+02 0.130E-01 -.326E-01 -.694E-01 -.258E-03 -.744E-02 0.377E-01
-.359E+00 0.577E+01 0.228E+03 0.254E+00 -.541E+01 -.227E+03 0.851E-01 -.350E+00 -.345E+00 -.182E-02 -.834E-03 0.291E-01
0.203E+02 -.539E+02 -.453E+03 -.226E+02 0.542E+02 0.452E+03 0.238E+01 -.381E+00 0.114E+01 0.842E-02 -.847E-02 0.122E-01
0.299E+01 -.144E+02 0.509E+03 -.324E+01 0.171E+02 -.511E+03 0.241E+00 -.261E+01 0.151E+01 0.125E-01 -.132E-01 0.112E-02
0.109E+02 0.277E+01 -.102E+03 -.103E+02 -.311E+01 0.101E+03 -.276E+00 0.213E+00 0.718E+00 0.336E-02 -.196E-02 0.224E-01
0.664E+01 -.218E+01 0.374E+03 -.656E+01 0.217E+01 -.374E+03 -.815E-01 -.280E-01 0.272E+00 -.798E-03 -.556E-03 0.252E-01
0.250E+01 0.153E+02 -.269E+03 -.158E+01 -.146E+02 0.270E+03 -.979E+00 -.318E+00 -.131E+01 0.775E-03 -.631E-03 0.185E-01
-.354E+01 -.191E+01 0.812E+02 0.361E+01 0.149E+01 -.814E+02 -.426E-01 0.386E+00 0.152E+00 -.245E-02 0.258E-02 0.296E-01
-.644E+01 0.630E+01 0.227E+03 0.645E+01 -.598E+01 -.227E+03 0.650E-01 -.332E+00 0.138E+00 0.426E-03 0.237E-03 0.301E-01
-.441E+02 0.871E+02 -.489E+03 0.410E+02 -.834E+02 0.486E+03 0.296E+01 -.368E+01 0.235E+01 -.481E-02 0.117E-01 0.150E-01
-.575E+01 -.442E+01 0.511E+03 0.535E+01 0.718E+01 -.513E+03 0.441E+00 -.277E+01 0.149E+01 0.139E-02 -.499E-02 -.334E-02
0.219E+01 -.166E+02 -.660E+02 -.301E+01 0.176E+02 0.659E+02 0.474E+00 -.273E+00 -.283E-01 -.482E-02 0.273E-03 0.284E-01
-.125E+01 0.677E+00 0.381E+03 0.130E+01 -.675E+00 -.380E+03 -.113E-01 0.282E-01 -.432E+00 -.351E-02 -.575E-03 0.243E-01
-.704E+01 -.230E+02 -.228E+03 0.995E+01 0.228E+02 0.226E+03 -.279E+01 0.219E+00 0.161E+01 0.265E-02 0.457E-02 0.190E-01
-.281E+01 -.814E+01 0.749E+02 0.263E+01 0.720E+01 -.744E+02 0.120E+00 0.893E+00 -.321E+00 -.230E-02 -.220E-02 0.301E-01
0.551E-01 0.461E+01 0.233E+03 0.330E+00 -.437E+01 -.233E+03 -.326E+00 -.202E+00 0.144E+00 0.165E-02 -.707E-03 0.319E-01
-.189E+02 -.712E+02 -.459E+03 0.160E+02 0.733E+02 0.464E+03 0.293E+01 -.183E+01 -.488E+01 -.126E-01 -.254E-01 0.274E-01
-.650E+01 -.674E+01 0.512E+03 0.596E+01 0.952E+01 -.514E+03 0.574E+00 -.277E+01 0.150E+01 0.167E-02 -.774E-02 -.394E-02
-.332E+01 0.290E+01 -.103E+03 0.231E+01 -.440E+01 0.102E+03 0.137E+01 0.862E+00 0.234E+01 -.376E-02 -.379E-04 0.242E-01
-.265E+01 -.644E+01 0.385E+03 0.244E+01 0.606E+01 -.385E+03 0.211E+00 0.382E+00 -.171E+00 -.571E-02 -.123E-02 0.264E-01
-.226E+02 0.201E+02 -.282E+03 0.199E+02 -.202E+02 0.281E+03 0.270E+01 0.357E-01 0.109E+01 -.563E-03 -.363E-02 0.156E-01
-.271E+02 0.243E+02 -.548E+03 0.309E+02 -.239E+02 0.545E+03 -.368E+01 -.385E+00 0.269E+01 -.152E-01 0.658E-02 0.192E-01
-.863E+01 0.633E+02 -.575E+03 0.524E+01 -.622E+02 0.571E+03 0.324E+01 -.110E+01 0.355E+01 0.309E-02 0.262E-01 0.194E-01
0.476E+02 -.318E+02 -.543E+03 -.395E+02 0.298E+02 0.547E+03 -.797E+01 0.151E+01 -.546E+01 0.531E-01 -.232E-01 0.699E-01
0.762E+02 -.479E+02 0.903E+03 -.960E+02 0.410E+02 -.928E+03 0.198E+02 0.690E+01 0.254E+02 -.343E-02 0.315E-02 -.568E-01
0.513E+02 -.263E+02 -.115E+03 -.616E+02 0.385E+02 0.127E+03 0.102E+02 -.122E+02 -.131E+02 0.556E-02 0.674E-02 0.398E-01
0.108E+03 0.533E+01 0.458E+03 -.132E+03 -.705E+01 -.457E+03 0.240E+02 0.177E+01 -.510E+00 -.123E-02 -.517E-03 0.428E-01
0.789E+02 0.950E+02 -.343E+03 -.865E+02 -.105E+03 0.324E+03 0.759E+01 0.102E+02 0.197E+02 -.416E-02 0.158E-01 0.287E-01
-.382E+02 0.794E+02 0.863E+03 0.316E+02 -.109E+03 -.848E+03 0.656E+01 0.291E+02 -.146E+02 0.110E-01 0.300E-02 -.427E-01
-.631E+02 -.290E+02 0.691E+02 0.816E+02 0.386E+02 -.779E+02 -.185E+02 -.975E+01 0.861E+01 0.328E-02 0.115E-01 0.529E-01
-.857E+02 0.661E+01 0.447E+03 0.107E+03 -.919E+01 -.447E+03 -.211E+02 0.246E+01 -.312E+00 -.173E-02 0.225E-02 0.431E-01
0.118E+02 -.184E+02 -.632E+03 -.195E+01 0.474E+01 0.649E+03 -.989E+01 0.135E+02 -.176E+02 0.368E-02 -.107E-01 0.193E-01
0.168E+02 0.974E+02 0.708E+03 -.205E+02 -.120E+03 -.713E+03 0.372E+01 0.230E+02 0.412E+01 -.155E-02 -.672E-02 0.110E-01
0.634E+02 -.582E+01 -.966E+02 -.784E+02 0.198E+01 0.810E+02 0.145E+02 0.323E+01 0.170E+02 -.141E-01 0.248E-02 0.433E-01
0.166E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.636E+03 0.171E+01 -.212E+02 -.468E+01 0.830E-02 0.363E-02 0.236E-01
0.447E+02 -.779E+02 -.324E+03 -.500E+02 0.935E+02 0.340E+03 0.532E+01 -.156E+02 -.154E+02 0.430E-02 -.101E-02 0.242E-01
-.216E+02 0.971E+02 0.159E+03 0.284E+02 -.119E+03 -.150E+03 -.676E+01 0.216E+02 -.925E+01 0.122E-02 0.529E-03 0.463E-01
0.766E+02 0.877E+02 -.860E+03 -.796E+02 -.714E+02 0.891E+03 0.307E+01 -.163E+02 -.305E+02 0.105E-01 0.127E-01 0.114E-02
-.257E+02 -.456E+02 0.303E+03 0.322E+02 0.588E+02 -.314E+03 -.658E+01 -.132E+02 0.104E+02 0.381E-02 0.225E-02 0.474E-01
-.606E+02 0.117E+03 -.934E+03 0.647E+02 -.124E+03 0.956E+03 -.408E+01 0.720E+01 -.221E+02 -.194E-01 0.293E-01 0.227E-01
0.894E+02 -.471E+02 0.892E+03 -.116E+03 0.426E+02 -.912E+03 0.262E+02 0.447E+01 0.202E+02 -.221E-02 0.611E-02 -.437E-01
0.724E+02 -.440E+02 -.686E+02 -.879E+02 0.532E+02 0.780E+02 0.152E+02 -.896E+01 -.985E+01 0.103E-01 -.544E-02 0.489E-01
0.103E+03 -.234E+00 0.456E+03 -.127E+03 -.123E+01 -.455E+03 0.241E+02 0.155E+01 -.687E+00 -.173E-02 -.232E-02 0.422E-01
-.782E+02 -.369E+01 -.426E+03 0.969E+02 -.995E+01 0.412E+03 -.186E+02 0.137E+02 0.131E+02 0.877E-03 -.111E-01 0.225E-01
-.462E+02 0.852E+02 0.861E+03 0.404E+02 -.114E+03 -.845E+03 0.584E+01 0.288E+02 -.161E+02 0.146E-01 -.447E-02 -.466E-01
-.513E+02 -.409E+02 0.603E+02 0.658E+02 0.515E+02 -.712E+02 -.145E+02 -.105E+02 0.108E+02 0.283E-02 -.986E-02 0.419E-01
-.892E+02 0.380E+01 0.447E+03 0.111E+03 -.551E+01 -.447E+03 -.219E+02 0.165E+01 -.451E+00 -.591E-03 0.106E-02 0.424E-01
-.682E+02 0.728E+02 -.702E+03 0.884E+02 -.812E+02 0.719E+03 -.203E+02 0.837E+01 -.171E+02 -.225E-02 0.829E-02 0.136E-01
0.101E+02 0.949E+02 0.694E+03 -.123E+02 -.118E+03 -.696E+03 0.227E+01 0.232E+02 0.222E+01 -.268E-02 -.956E-02 0.114E-01
0.444E+02 0.269E+02 -.142E+03 -.558E+02 -.305E+02 0.125E+03 0.117E+02 0.367E+01 0.169E+02 -.310E-02 -.108E-02 0.338E-01
0.182E+02 -.984E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.159E+01 -.211E+02 -.402E+01 0.112E-01 0.255E-04 0.261E-01
0.577E+02 0.549E+01 -.400E+03 -.692E+02 -.293E+01 0.417E+03 0.115E+02 -.261E+01 -.170E+02 0.306E-02 -.170E-02 0.257E-01
-.357E+02 0.771E+02 0.131E+03 0.451E+02 -.963E+02 -.118E+03 -.932E+01 0.192E+02 -.134E+02 -.292E-02 -.412E-02 0.527E-01
-.411E+02 -.393E+02 0.345E+03 0.520E+02 0.497E+02 -.361E+03 -.109E+02 -.104E+02 0.157E+02 0.496E-02 -.193E-02 0.512E-01
-.113E+03 -.760E+02 -.920E+03 0.125E+03 0.845E+02 0.942E+03 -.126E+02 -.851E+01 -.221E+02 -.497E-01 -.253E-01 0.391E-01
0.689E+02 -.476E+02 0.909E+03 -.903E+02 0.409E+02 -.934E+03 0.214E+02 0.664E+01 0.246E+02 -.516E-02 0.244E-02 -.463E-01
0.538E+02 -.188E+02 -.118E+03 -.670E+02 0.326E+02 0.133E+03 0.132E+02 -.139E+02 -.146E+02 -.541E-02 0.545E-02 0.405E-01
0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.391E-02 -.279E-02 0.379E-01
-.153E+02 0.110E+03 -.344E+03 0.526E+01 -.125E+03 0.325E+03 0.101E+02 0.150E+02 0.189E+02 -.192E-02 0.145E-01 0.320E-01
-.574E+02 0.824E+02 0.856E+03 0.541E+02 -.111E+03 -.839E+03 0.329E+01 0.289E+02 -.168E+02 0.330E-02 -.823E-03 -.388E-01
-.776E+02 -.456E+02 0.116E+03 0.957E+02 0.570E+02 -.130E+03 -.180E+02 -.115E+02 0.133E+02 -.601E-03 0.206E-02 0.442E-01
-.327E+02 0.437E+02 0.344E+03 0.398E+02 -.562E+02 -.329E+03 -.715E+01 0.123E+02 -.159E+02 0.150E-02 0.387E-03 0.504E-01
-.668E+02 -.104E+03 -.490E+03 0.762E+02 0.128E+03 0.484E+03 -.950E+01 -.239E+02 0.588E+01 -.318E-02 -.360E-03 0.273E-01
-.573E-01 0.701E+02 0.696E+03 0.483E+00 -.869E+02 -.700E+03 -.335E+00 0.168E+02 0.343E+01 -.569E-03 -.682E-02 0.159E-01
0.697E+01 0.611E+02 -.126E+03 -.112E+02 -.769E+02 0.112E+03 0.535E+01 0.155E+02 0.121E+02 0.168E-01 0.985E-02 0.337E-01
0.554E+01 -.823E+02 0.643E+03 -.835E+01 0.102E+03 -.638E+03 0.273E+01 -.197E+02 -.513E+01 -.397E-02 0.310E-02 0.178E-01
-.568E+01 -.145E+03 -.322E+03 -.144E+01 0.166E+03 0.336E+03 0.713E+01 -.209E+02 -.137E+02 -.489E-02 0.268E-02 0.374E-01
-.309E+02 0.588E+02 0.147E+03 0.361E+02 -.740E+02 -.135E+03 -.523E+01 0.151E+02 -.120E+02 0.812E-03 0.713E-03 0.446E-01
0.200E+02 0.208E+03 -.897E+03 -.281E+02 -.232E+03 0.911E+03 0.791E+01 0.245E+02 -.137E+02 -.488E-02 0.285E-01 0.157E-01
-.144E+02 -.618E+02 0.290E+03 0.178E+02 0.781E+02 -.299E+03 -.337E+01 -.163E+02 0.879E+01 -.454E-02 0.825E-03 0.448E-01
0.738E+02 0.120E+03 -.993E+03 -.856E+02 -.123E+03 0.102E+04 0.121E+02 0.352E+01 -.283E+02 0.870E-02 0.250E-01 0.649E-04
0.710E+02 -.472E+02 0.905E+03 -.931E+02 0.413E+02 -.928E+03 0.222E+02 0.591E+01 0.237E+02 -.274E-02 0.495E-02 -.391E-01
0.455E+02 -.577E+02 -.112E+03 -.567E+02 0.698E+02 0.127E+03 0.110E+02 -.120E+02 -.155E+02 -.526E-02 -.236E-02 0.434E-01
0.623E+02 0.448E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.138E+02 -.604E-02 -.404E-02 0.372E-01
-.644E+01 0.620E+01 -.493E+03 0.884E+01 -.210E+02 0.483E+03 -.263E+01 0.147E+02 0.102E+02 -.443E-02 -.158E-01 0.257E-01
-.549E+02 0.820E+02 0.857E+03 0.505E+02 -.111E+03 -.840E+03 0.438E+01 0.289E+02 -.168E+02 0.376E-02 -.138E-02 -.400E-01
-.601E+02 -.361E+02 0.814E+02 0.752E+02 0.481E+02 -.942E+02 -.151E+02 -.119E+02 0.127E+02 -.195E-02 -.378E-02 0.396E-01
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.113E-04 0.596E-03 0.492E-01
-.107E+03 0.591E+02 -.646E+03 0.126E+03 -.668E+02 0.653E+03 -.190E+02 0.764E+01 -.750E+01 -.172E-02 0.408E-02 0.174E-01
0.444E+01 0.491E+02 0.702E+03 -.450E+01 -.641E+02 -.706E+03 0.159E+00 0.150E+02 0.364E+01 -.961E-03 -.118E-01 0.154E-01
0.457E+02 0.636E+02 -.179E+03 -.595E+02 -.771E+02 0.163E+03 0.130E+02 0.138E+02 0.174E+02 0.540E-02 -.595E-02 0.314E-01
0.121E+01 -.921E+02 0.655E+03 -.338E+01 0.113E+03 -.651E+03 0.207E+01 -.205E+02 -.414E+01 -.554E-02 0.258E-02 0.177E-01
0.259E+02 0.171E+02 -.388E+03 -.358E+02 -.106E+02 0.401E+03 0.995E+01 -.645E+01 -.121E+02 -.521E-02 -.179E-02 0.278E-01
-.359E+02 0.230E+02 0.127E+03 0.457E+02 -.304E+02 -.113E+03 -.973E+01 0.741E+01 -.146E+02 0.292E-02 -.336E-02 0.482E-01
0.496E+02 -.104E+03 -.633E+03 -.664E+02 0.101E+03 0.612E+03 0.171E+02 0.368E+01 0.212E+02 0.160E-02 -.454E-01 0.818E-01
-.232E+02 -.525E+02 0.302E+03 0.289E+02 0.656E+02 -.313E+03 -.568E+01 -.131E+02 0.111E+02 -.429E-02 -.169E-02 0.442E-01
0.572E+02 -.138E+03 -.828E+03 -.349E+02 0.126E+03 0.826E+03 -.226E+02 0.121E+02 0.316E+01 0.318E-01 -.274E-01 0.412E-01
0.552E+02 0.105E+03 -.908E+03 -.578E+02 -.107E+03 0.919E+03 0.214E+01 0.237E+01 -.120E+02 0.578E-01 0.515E-01 0.536E-01
0.670E+01 -.707E+01 -.499E+03 -.278E+02 0.300E+02 0.492E+03 0.211E+02 -.229E+02 0.691E+01 -.776E-02 0.110E-01 0.364E-01
-.844E+02 -.168E+03 -.942E+03 0.113E+03 0.162E+03 0.967E+03 -.285E+02 0.653E+01 -.256E+02 -.180E-01 -.372E-01 0.149E-01
-.103E+03 0.953E+01 -.923E+03 0.125E+03 0.212E+02 0.933E+03 -.221E+02 -.307E+02 -.102E+02 -.235E-02 0.645E-02 0.545E-02
0.888E+02 -.148E+03 -.688E+03 -.102E+03 0.171E+03 0.661E+03 0.132E+02 -.225E+02 0.270E+02 0.398E-02 -.134E-01 0.943E-02
-.110E+03 0.912E+02 -.915E+03 0.999E+02 -.123E+03 0.931E+03 0.109E+02 0.309E+02 -.153E+02 -.103E-01 0.106E-01 -.404E-01
0.141E+03 -.132E+03 -.856E+03 -.168E+03 0.148E+03 0.840E+03 0.265E+02 -.160E+02 0.158E+02 0.583E-01 -.500E-01 -.156E-01
-.121E+02 -.496E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.537E+00 0.449E-02 0.139E-01 -.531E-02
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.397E-02 0.890E-03 -.141E-01
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.126E+00 0.459E-02 0.933E-02 -.609E-02
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.407E-02 0.598E-04 -.145E-01
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.233E-02 0.822E-02 -.520E-02
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.224E-02 0.309E-03 -.128E-01
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.198E-02 0.672E-02 -.493E-02
-.418E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.250E-02 0.730E-03 -.131E-01
-.298E+02 0.389E+02 -.280E+02 0.351E+02 -.421E+02 0.236E+02 -.541E+01 0.315E+01 0.453E+01 -.436E-02 0.407E-02 0.795E-02
0.454E+02 0.540E+02 -.950E+02 -.512E+02 -.587E+02 0.916E+02 0.576E+01 0.463E+01 0.340E+01 0.416E-02 0.389E-02 0.326E-02
0.477E+02 -.755E+02 -.145E+03 -.527E+02 0.820E+02 0.145E+03 0.499E+01 -.650E+01 0.555E+00 -.678E-03 -.439E-02 0.248E-02
-.250E+02 0.748E+02 -.161E+03 0.273E+02 -.825E+02 0.161E+03 -.231E+01 0.775E+01 -.370E+00 -.428E-06 0.388E-02 0.381E-03
0.276E+02 -.406E+01 -.197E+03 -.320E+02 0.148E+01 0.204E+03 0.426E+01 0.257E+01 -.660E+01 0.467E-03 -.186E-02 0.182E-03
-.859E+02 -.433E+02 -.157E+03 0.938E+02 0.484E+02 0.158E+03 -.737E+01 -.458E+01 -.104E+01 -.455E-01 -.288E-01 -.773E-02
-.583E+01 -.106E+02 -.194E+03 0.812E+01 0.101E+02 0.202E+03 -.204E+01 0.302E+00 -.787E+01 0.801E-02 -.723E-02 -.239E-01
0.459E+02 -.676E+02 -.197E+03 -.475E+02 0.702E+02 0.202E+03 0.190E+01 -.347E+01 -.605E+01 0.851E-02 -.854E-02 0.377E-02
-----------------------------------------------------------------------------------------------
-.900E+02 -.834E+02 0.428E+02 0.618E-12 -.284E-13 -.222E-11 0.899E+02 0.835E+02 -.449E+02 0.107E+00 -.718E-01 0.216E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 0.007023 0.125365 0.231945
3.59852 1.21201 7.19910 -0.070749 -0.053971 0.086156
2.95662 0.86461 14.26607 0.139620 0.149294 0.060573
0.93550 3.87752 3.50982 -0.002792 -0.039237 0.110624
0.86725 3.72603 10.84013 0.109932 0.422707 -0.242818
3.38170 3.61775 5.35951 -0.003748 0.013457 0.062666
3.34183 3.41710 12.60820 -0.082937 -0.279156 -0.321711
1.21249 6.15458 8.95201 -0.109026 -0.221510 0.342644
3.65594 6.08705 7.18763 -0.021446 0.007434 0.186441
3.11626 5.82291 14.42486 0.102918 -0.141516 0.360967
1.06302 8.73520 3.43736 0.000807 -0.001253 0.104044
0.81718 8.54004 10.86348 0.323667 -0.134873 0.042918
3.46113 8.49872 5.35635 -0.011185 -0.035766 0.059634
3.33172 8.18130 12.62884 -0.060583 0.415758 -0.102589
6.04509 1.69179 9.06343 0.017772 -0.026008 -0.067397
8.42924 0.96791 7.22369 0.080819 -0.016047 0.045369
7.92243 1.18859 14.45043 -0.211588 0.047683 0.109766
5.77098 3.59982 3.48316 0.046730 -0.015029 0.133415
5.80366 4.14238 10.80307 -0.347720 0.774687 -0.153346
8.20936 3.39079 5.37960 0.030549 0.029107 0.063536
8.12461 3.44435 12.56098 0.119488 -0.021033 -0.005681
6.11699 6.61877 9.02632 -0.064297 -0.057460 0.234906
8.49158 5.89577 7.15046 0.061184 0.037399 0.158834
7.90170 6.37967 15.28367 0.005858 0.223453 0.158808
5.84218 8.47711 3.46119 0.040029 0.003333 0.139999
5.70641 9.01642 10.85556 0.353962 -0.646249 0.641382
8.30775 8.28976 5.30811 0.000279 0.006086 0.042382
8.15520 8.34276 12.77001 -0.009837 -0.092253 0.097410
9.39658 3.77962 15.24661 0.047960 0.001662 -0.026241
5.29339 2.16255 15.29039 -0.140706 0.028402 -0.154035
5.74919 4.95601 16.85101 0.205418 -0.502229 -0.908868
0.65333 0.17188 2.42458 -0.005731 -0.001260 -0.022227
0.74994 0.30361 10.27605 -0.121318 0.010080 -0.115166
2.89341 2.36961 6.29161 0.001544 0.045572 -0.038461
2.96290 1.83583 12.94644 0.000747 0.133710 0.104639
1.46045 2.64167 2.52413 0.010853 0.027260 -0.040564
1.47769 2.71859 9.72552 -0.037789 -0.192571 -0.162577
4.03057 4.79419 6.27937 0.017782 -0.109377 -0.077174
3.47409 4.31357 13.97685 -0.007988 -0.211638 -0.124883
4.48867 3.03385 4.31613 0.056336 -0.015818 -0.061070
4.32554 3.67707 11.26406 -0.483892 -0.604207 1.488764
2.12600 4.26732 4.55778 -0.070854 0.021858 -0.053694
1.89634 3.96376 12.04482 0.024158 0.057547 0.023924
2.56083 0.70821 8.35057 0.060220 -0.009510 -0.090016
1.47058 0.70984 14.92877 0.037790 -0.011596 -0.009005
0.09234 1.43359 7.87808 -0.069995 0.013003 -0.103083
8.73479 2.25113 15.41722 -0.035885 -0.001256 0.034131
0.45069 5.09392 2.57366 -0.002565 0.007381 -0.020191
0.64666 5.15975 10.10701 -0.241052 0.180574 -0.471102
2.96019 7.25541 6.28748 -0.015327 0.084267 -0.080081
3.66917 6.71006 13.18402 0.111078 0.063009 -0.288342
1.57142 7.45479 2.50207 0.007627 -0.017478 -0.036135
1.35941 7.60751 9.65855 -0.027295 0.093820 -0.024543
4.06550 9.69238 6.28906 0.020074 -0.067377 -0.051933
3.64220 9.19446 13.86229 -0.037363 -0.046763 -0.032319
4.59993 7.91068 4.35144 0.047684 0.006186 -0.045528
4.24174 8.50351 11.33393 0.339819 0.082555 -0.334181
2.23129 9.13437 4.50555 -0.056495 0.022164 -0.048406
1.78432 8.43639 12.17409 -0.017616 -0.057044 -0.019436
2.65578 5.64968 8.40041 0.085627 0.029429 -0.135508
0.23574 6.28246 7.66394 -0.045446 0.059646 -0.139795
9.03755 5.27673 15.89269 -0.442431 0.007967 -0.038955
5.39286 9.64919 2.45196 0.011673 -0.006968 -0.036058
5.56414 0.80571 10.34677 0.094577 -0.045026 0.181276
7.92117 1.92295 6.01240 -0.028995 0.058696 -0.030616
7.62941 1.95036 13.02390 -0.011794 0.060159 -0.008938
6.29447 2.33133 2.54012 -0.010762 0.010009 -0.037431
6.37552 3.18754 9.61375 0.083071 -0.094205 0.102720
8.52188 4.35878 6.64657 -0.012432 -0.123384 -0.109002
8.94900 4.18260 13.72996 -0.083291 0.004590 -0.008309
9.45771 3.23266 4.35854 0.090319 -0.018581 -0.070916
9.17844 3.20512 11.41567 1.148642 -0.300197 -1.812705
6.93539 3.97313 4.56129 -0.081259 0.016827 -0.059083
6.84006 4.25445 12.05188 0.003441 0.047146 0.047342
7.34988 0.97375 8.43341 -0.055431 0.014630 0.005237
6.49972 0.95651 15.25949 -0.177742 0.574366 0.164362
4.90850 1.83569 7.92020 0.031420 0.002427 0.007089
3.84212 1.44267 15.52663 0.206420 0.200742 0.043517
5.35614 4.78866 2.48025 -0.005220 0.018085 -0.061233
5.68422 5.66589 10.26642 -0.164560 0.106007 -0.391699
8.00619 6.80270 5.89388 -0.032671 0.070939 -0.067890
8.09056 6.99582 13.73373 -0.237567 -0.110453 0.216511
6.33458 7.19421 2.52223 0.008902 0.000610 -0.039874
6.27448 8.11851 9.63065 -0.004050 0.081616 -0.131615
8.62408 9.22829 6.60010 0.006815 -0.064365 -0.058472
8.63268 9.53661 13.90497 -0.054781 -0.049621 -0.003141
9.55504 8.15649 4.28762 0.095913 -0.015911 -0.056712
9.08290 8.09782 11.38952 -0.749081 0.281689 1.749840
7.03777 8.88650 4.49301 -0.095528 0.044900 -0.076557
6.71713 8.84588 12.16307 0.007707 -0.001932 0.041342
7.51958 6.08489 8.43223 0.006032 -0.016223 -0.078511
6.44190 5.63501 15.47161 0.369453 0.516552 0.373737
5.02470 6.66391 7.83341 -0.034783 0.015240 -0.115912
3.92036 6.00339 15.86033 -0.258814 0.384080 0.673415
5.41959 3.40638 16.32654 -0.474799 -0.263224 -0.084789
5.28401 2.65111 13.69942 0.034486 0.109927 0.213107
8.09473 7.60626 16.37737 -0.112582 -0.121332 -0.116370
1.17993 3.56333 15.75865 -0.024328 0.031265 0.009481
1.58375 6.31149 14.63430 -0.182760 0.149877 -0.046339
6.94145 4.54664 17.90120 0.563773 -0.556718 0.561918
4.80390 5.76918 17.96931 -0.442897 0.139686 0.250533
0.96103 1.11568 2.52083 0.000204 -0.023818 -0.002359
1.90207 2.92574 1.70741 0.005583 -0.017694 0.016990
0.89076 5.98822 2.57460 0.005060 -0.002220 0.005267
2.00258 7.70348 1.66802 -0.002439 -0.010930 0.033883
5.72800 0.84158 2.53904 0.003798 -0.017583 -0.016682
6.67070 2.59686 1.68494 0.003667 -0.012688 0.019116
5.73064 5.71084 2.54542 0.013399 0.010002 0.005039
6.72419 7.44694 1.66909 0.009006 -0.016514 0.028647
5.98680 2.23668 13.14540 -0.130522 0.005511 0.154419
0.79191 0.15441 14.49700 -0.016297 -0.002061 -0.005288
7.49075 8.36501 16.28451 0.060511 -0.048127 0.013402
1.43895 2.61772 15.79009 -0.005459 0.023716 -0.027395
1.10448 5.99359 15.41908 -0.173108 -0.011744 0.086665
7.73718 5.06834 17.99959 0.555144 0.412955 -0.014616
5.07247 5.71766 18.90815 0.252023 -0.204867 -0.493753
3.61967 6.50306 16.68782 0.333212 -0.838230 -1.421412
-----------------------------------------------------------------------------------
total drift: -0.015486 0.006870 0.061352
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0617862497 eV
energy without entropy= -846.0893664827 energy(sigma->0) = -846.07097966
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.983 0.500 2.113
4 0.627 0.982 0.503 2.113
5 0.622 0.992 0.527 2.141
6 0.619 0.975 0.509 2.103
7 0.603 0.913 0.459 1.974
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.991 0.508 2.129
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.974 0.508 2.102
14 0.627 0.996 0.525 2.148
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.472 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.989 0.520 2.132
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.558 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.988 0.524 2.133
24 0.615 0.914 0.438 1.967
25 0.629 0.982 0.500 2.112
26 0.615 0.966 0.502 2.084
27 0.617 0.980 0.518 2.116
28 0.599 0.890 0.431 1.921
29 0.623 0.953 0.471 2.047
30 0.617 0.940 0.463 2.019
31 0.602 0.903 0.444 1.950
32 1.239 2.974 0.009 4.222
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.975 0.006 4.216
36 1.238 2.973 0.010 4.221
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 2.996 0.006 4.239
40 1.235 2.990 0.006 4.231
41 1.235 2.971 0.005 4.211
42 1.234 2.992 0.005 4.231
43 1.235 3.004 0.006 4.245
44 1.235 2.991 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.973 0.009 4.221
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.238 2.998 0.006 4.242
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.232
57 1.232 3.003 0.005 4.241
58 1.234 2.993 0.005 4.232
59 1.233 2.993 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.943 0.006 4.191
63 1.239 2.972 0.009 4.221
64 1.235 2.992 0.006 4.232
65 1.234 2.998 0.006 4.237
66 1.243 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.996 0.007 4.245
71 1.230 3.006 0.005 4.241
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.234
74 1.237 3.000 0.006 4.244
75 1.232 3.005 0.005 4.242
76 1.242 2.936 0.006 4.184
77 1.231 3.005 0.005 4.241
78 1.242 2.967 0.007 4.216
79 1.239 2.974 0.009 4.222
80 1.234 3.001 0.006 4.240
81 1.235 2.995 0.006 4.235
82 1.228 2.960 0.004 4.192
83 1.238 2.973 0.010 4.221
84 1.233 2.999 0.006 4.238
85 1.232 2.999 0.005 4.237
86 1.234 2.948 0.005 4.187
87 1.229 3.010 0.004 4.243
88 1.238 2.959 0.006 4.202
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.242 2.949 0.006 4.197
93 1.231 3.007 0.005 4.243
94 1.236 2.963 0.008 4.207
95 1.225 2.985 0.004 4.214
96 1.244 2.976 0.010 4.230
97 1.245 2.947 0.011 4.202
98 1.245 2.956 0.011 4.212
99 1.244 2.968 0.011 4.223
100 1.242 2.973 0.011 4.225
101 1.244 2.948 0.010 4.202
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 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.157 0.006 0.000 0.164
116 0.152 0.006 0.000 0.158
117 0.137 0.005 0.000 0.142
--------------------------------------------------
tot 108.08 239.12 16.01 363.21
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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): 1063.359
User time (sec): 861.433
System time (sec): 201.926
Elapsed time (sec): 1064.019
Maximum memory used (kb): 944536.
Average memory used (kb): N/A
Minor page faults: 327672
Major page faults: 0
Voluntary context switches: 22817