iterations/neb0_image07_iter25_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 03:49:01
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 0.304 0.089 0.609- 55 1.62 45 1.64 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 1.61 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 1.65 35 1.66 41 1.68
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 0.319 0.597 0.616- 39 1.62 99 1.63 51 1.63 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- 57 1.61 51 1.61 55 1.62 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 0.354 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 0.810 0.655 0.653- 92 1.64 97 1.65 82 1.67 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 1.62 70 1.63 62 1.67 47 1.67
30 0.543 0.223 0.653- 95 1.62 78 1.63 96 1.66 76 1.70
31 0.592 0.506 0.718- 95 1.64 92 1.64 100 1.65 101 1.72
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 0.189 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 0.442 0.596- 10 1.62 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 1.68
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.195 0.407 0.514- 5 1.61 7 1.65
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.151 0.073 0.637- 111 0.98 3 1.64
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 1.63
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 1.62
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.183 0.866 0.520- 14 1.63 12 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 0.926 0.541 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 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.666 0.100 0.652- 17 1.65 30 1.70
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.149 0.663- 30 1.63 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 0.717 0.587- 28 1.66 24 1.67
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 0.580 0.662- 24 1.64 31 1.64
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.404 0.615 0.677- 117 1.01 10 1.66
95 0.554 0.351 0.697- 30 1.62 31 1.64
96 0.542 0.272 0.585- 110 0.99 30 1.66
97 0.831 0.780 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.162 0.648 0.625- 114 0.98 10 1.63
100 0.712 0.467 0.765- 115 0.96 31 1.65
101 0.492 0.592 0.767- 116 0.96 31 1.72
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 0.229 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 0.98
115 0.794 0.522 0.768- 100 0.96
116 0.521 0.587 0.806- 101 0.96
117 0.372 0.665 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
0.303714010 0.088810650 0.609013080
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.343283180 0.350669000 0.538083080
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.319482150 0.597135060 0.615661580
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341801430 0.840368090 0.538858320
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.812507380 0.121993280 0.616874020
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833935610 0.353514020 0.536095100
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.809522300 0.654855740 0.652555460
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836800560 0.855969320 0.545113310
0.964410700 0.387912360 0.650777180
0.542841020 0.223399320 0.652821530
0.592352940 0.506496630 0.717950150
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303937210 0.188931720 0.552675940
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.356563530 0.442085390 0.596497220
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194767350 0.406904650 0.514240240
0.262802610 0.072679470 0.356440280
0.150964750 0.072795230 0.637222200
0.009476160 0.147120430 0.336272340
0.896377820 0.231058750 0.658148700
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.376916630 0.689142330 0.562626870
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373682450 0.943549170 0.591686580
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.183251510 0.865545330 0.519685460
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.926192020 0.541485730 0.678390880
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782980610 0.200268510 0.555945370
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918355190 0.429264480 0.586105460
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.702068030 0.436677780 0.514504930
0.754273190 0.099930330 0.359976310
0.666313540 0.099789750 0.651536890
0.503729170 0.188385610 0.338070050
0.395028310 0.148534730 0.662789090
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.829926550 0.717448420 0.586549450
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885832050 0.978724790 0.593564470
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689415930 0.907802900 0.519247120
0.771688900 0.624455430 0.359925960
0.660663520 0.579896160 0.661589780
0.515654500 0.683876040 0.334365410
0.403708130 0.614845230 0.676672520
0.553966060 0.350931050 0.696849850
0.542071370 0.272088810 0.584945820
0.830550310 0.780186320 0.698946130
0.120969440 0.365753310 0.672655080
0.162165530 0.648012640 0.624743620
0.712455370 0.466595700 0.764730610
0.492286720 0.591562150 0.766943530
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
0.614137380 0.229422250 0.561167890
0.081104550 0.015731810 0.618779850
0.768862660 0.858288490 0.695091670
0.147704640 0.268739260 0.673990970
0.112879530 0.615067710 0.658317640
0.794075510 0.521609090 0.768185640
0.520603380 0.586896090 0.806278310
0.371816320 0.665476080 0.711641870
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
0.30371401 0.08881065 0.60901308
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34328318 0.35066900 0.53808308
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31948215 0.59713506 0.61566158
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34180143 0.84036809 0.53885832
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81250738 0.12199328 0.61687402
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83393561 0.35351402 0.53609510
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.80952230 0.65485574 0.65255546
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83680056 0.85596932 0.54511331
0.96441070 0.38791236 0.65077718
0.54284102 0.22339932 0.65282153
0.59235294 0.50649663 0.71795015
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30393721 0.18893172 0.55267594
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35656353 0.44208539 0.59649722
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19476735 0.40690465 0.51424024
0.26280261 0.07267947 0.35644028
0.15096475 0.07279523 0.63722220
0.00947616 0.14712043 0.33627234
0.89637782 0.23105875 0.65814870
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37691663 0.68914233 0.56262687
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37368245 0.94354917 0.59168658
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18325151 0.86554533 0.51968546
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92619202 0.54148573 0.67839088
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78298061 0.20026851 0.55594537
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91835519 0.42926448 0.58610546
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70206803 0.43667778 0.51450493
0.75427319 0.09993033 0.35997631
0.66631354 0.09978975 0.65153689
0.50372917 0.18838561 0.33807005
0.39502831 0.14853473 0.66278909
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82992655 0.71744842 0.58654945
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88583205 0.97872479 0.59356447
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68941593 0.90780290 0.51924712
0.77168890 0.62445543 0.35992596
0.66066352 0.57989616 0.66158978
0.51565450 0.68387604 0.33436541
0.40370813 0.61484523 0.67667252
0.55396606 0.35093105 0.69684985
0.54207137 0.27208881 0.58494582
0.83055031 0.78018632 0.69894613
0.12096944 0.36575331 0.67265508
0.16216553 0.64801264 0.62474362
0.71245537 0.46659570 0.76473061
0.49228672 0.59156215 0.76694353
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
0.61413738 0.22942225 0.56116789
0.08110455 0.01573181 0.61877985
0.76886266 0.85828849 0.69509167
0.14770464 0.26873926 0.67399097
0.11287953 0.61506771 0.65831764
0.79407551 0.52160909 0.76818564
0.52060338 0.58689609 0.80627831
0.37181632 0.66547608 0.71164187
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95948650 0.86539939 14.26776355
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.34506116 3.41703095 12.60603821
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.11313630 5.81867511 14.42352248
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.33062251 8.18881559 12.62420029
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.91733191 1.18874156 14.45192714
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12613544 3.44475374 12.55946445
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.88824434 6.38112388 15.28786050
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15405243 8.34083896 12.77074019
9.39752647 3.77994217 15.24619952
5.28961661 2.17687446 15.29409390
5.77207660 4.93546524 16.81990637
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.96166143 1.84101114 12.94791507
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.47446914 4.30782151 13.97454599
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89787538 3.96500912 12.04745579
2.56083273 0.70821201 8.35056882
1.47104883 0.70934002 14.92863779
0.09233874 1.43358855 7.87808077
8.73459232 2.25151040 15.41889714
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.67279626 6.71522339 13.18104227
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64128137 9.19424505 13.86184386
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.78566135 8.43415067 12.17502466
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.02511142 5.27641023 15.89312445
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62961362 1.95148045 13.02451023
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94874685 4.18289046 13.73109116
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84117555 4.25512803 12.05365686
7.34987933 0.97375311 8.43340980
6.49277235 0.97238326 15.26399777
4.90849823 1.83568967 7.92019695
3.84928226 1.44736994 15.52761071
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.08706988 6.99104699 13.74149282
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.63183096 9.53700755 13.90583846
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71788944 8.84592195 12.16475537
7.51958358 6.08489354 8.43223021
6.43771675 5.65069375 15.49951366
5.02470246 6.66390697 7.83340583
3.93386121 5.99124867 15.85286726
5.39802256 3.41958445 16.32557529
5.28211689 2.65132043 13.70392349
8.09314800 7.60238516 16.37468627
1.17876493 3.56401729 15.75874796
1.58019282 6.31444253 14.63629361
6.94239311 4.54665781 17.91586402
4.79699933 5.76437089 17.96770760
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
5.98435115 2.23556382 13.14686175
0.79030869 0.15329579 14.49657632
7.49204380 8.36343770 16.28438522
1.43928128 2.61868135 15.79004477
1.09993426 5.99341659 15.42285501
7.73772587 5.08272589 17.99680735
5.07292593 5.71890331 18.88923024
3.62309720 6.48461188 16.67211800
--------------------------------------------------------------------------------------------------------
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 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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) : 0.4234641E+04 (-0.2385839E+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 = 46033.92671797
-Hartree energ DENC = -76147.02301234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77725611
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00970278
eigenvalues EBANDS = -1925.09006742
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.64110796 eV
energy without entropy = 4234.65081073 energy(sigma->0) = 4234.64434222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4659940E+04 (-0.4562376E+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 = 46033.92671797
-Hartree energ DENC = -76147.02301234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77725611
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01733779
eigenvalues EBANDS = -6585.05753637
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.29932043 eV
energy without entropy = -425.31665822 energy(sigma->0) = -425.30509970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5169595E+03 (-0.5146801E+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 = 46033.92671797
-Hartree energ DENC = -76147.02301234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77725611
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03156385
eigenvalues EBANDS = -7102.03130348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.25886147 eV
energy without entropy = -942.29042533 energy(sigma->0) = -942.26938276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1242134E+02 (-0.1237465E+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 = 46033.92671797
-Hartree energ DENC = -76147.02301234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77725611
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03331776
eigenvalues EBANDS = -7114.45440016
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.68020424 eV
energy without entropy = -954.71352201 energy(sigma->0) = -954.69131016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4029928E+00 (-0.4024393E+00)
number of electron 560.0000432 magnetization
augmentation part 51.8876062 magnetization
Broyden mixing:
rms(total) = 0.81064E+01 rms(broyden)= 0.81008E+01
rms(prec ) = 0.84190E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.92671797
-Hartree energ DENC = -76147.02301234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77725611
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03264206
eigenvalues EBANDS = -7114.85671724
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.08319702 eV
energy without entropy = -955.11583909 energy(sigma->0) = -955.09407771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080398E+03 (-0.4707342E+02)
number of electron 560.0000367 magnetization
augmentation part 42.2417604 magnetization
Broyden mixing:
rms(total) = 0.37513E+01 rms(broyden)= 0.37490E+01
rms(prec ) = 0.37844E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1325
1.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.92671797
-Hartree energ DENC = -77464.51875929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.56783441
PAW double counting = 45798.91034647 -45402.24578303
entropy T*S EENTRO = 0.01255294
eigenvalues EBANDS = -5749.41346400
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04338353 eV
energy without entropy = -847.05593647 energy(sigma->0) = -847.04756785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4722948E+00 (-0.1460365E+01)
number of electron 560.0000365 magnetization
augmentation part 41.5577972 magnetization
Broyden mixing:
rms(total) = 0.14580E+01 rms(broyden)= 0.14578E+01
rms(prec ) = 0.14865E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
1.2753 1.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.92671797
-Hartree energ DENC = -77679.55836279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.61281578
PAW double counting = 65277.83810801 -64880.83778490
entropy T*S EENTRO = 0.01160646
eigenvalues EBANDS = -5545.28136023
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57108869 eV
energy without entropy = -846.58269515 energy(sigma->0) = -846.57495751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3567591E+00 (-0.9535789E-01)
number of electron 560.0000367 magnetization
augmentation part 41.7723448 magnetization
Broyden mixing:
rms(total) = 0.59814E+00 rms(broyden)= 0.59812E+00
rms(prec ) = 0.61622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5597
1.0850 1.0850 2.5091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.92671797
-Hartree energ DENC = -77784.02182468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.52400744
PAW double counting = 75149.74361225 -74752.78210313
entropy T*S EENTRO = 0.01162474
eigenvalues EBANDS = -5444.33353513
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21432956 eV
energy without entropy = -846.22595430 energy(sigma->0) = -846.21820447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7389996E-01 (-0.4305750E-01)
number of electron 560.0000366 magnetization
augmentation part 41.6977896 magnetization
Broyden mixing:
rms(total) = 0.87244E-01 rms(broyden)= 0.87200E-01
rms(prec ) = 0.10026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4954
2.5150 1.0356 1.0356 1.3952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.92671797
-Hartree energ DENC = -77920.20744689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.48175091
PAW double counting = 83032.11219984 -82635.71432895
entropy T*S EENTRO = 0.01167759
eigenvalues EBANDS = -5313.46817106
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14042959 eV
energy without entropy = -846.15210718 energy(sigma->0) = -846.14432212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.5724272E-02 (-0.6604233E-02)
number of electron 560.0000366 magnetization
augmentation part 41.6558438 magnetization
Broyden mixing:
rms(total) = 0.57545E-01 rms(broyden)= 0.57515E-01
rms(prec ) = 0.68766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4046
2.5562 1.7127 1.0272 1.0272 0.6995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.92671797
-Hartree energ DENC = -77947.55780688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01159659
PAW double counting = 82543.38917119 -82146.95333220
entropy T*S EENTRO = 0.01167330
eigenvalues EBANDS = -5286.67989629
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13470532 eV
energy without entropy = -846.14637862 energy(sigma->0) = -846.13859642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.7064179E-02 (-0.7015930E-03)
number of electron 560.0000366 magnetization
augmentation part 41.6681537 magnetization
Broyden mixing:
rms(total) = 0.30725E-01 rms(broyden)= 0.30721E-01
rms(prec ) = 0.43051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4834
2.4946 2.3182 1.0222 1.0222 1.0215 1.0215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.92671797
-Hartree energ DENC = -77963.86256119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16133498
PAW double counting = 82315.53586209 -81919.00838689
entropy T*S EENTRO = 0.01171718
eigenvalues EBANDS = -5270.60949628
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12764114 eV
energy without entropy = -846.13935832 energy(sigma->0) = -846.13154687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.6105115E-02 (-0.6886013E-03)
number of electron 560.0000366 magnetization
augmentation part 41.6694432 magnetization
Broyden mixing:
rms(total) = 0.12305E-01 rms(broyden)= 0.12293E-01
rms(prec ) = 0.24086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5233
3.0003 2.5101 1.1614 1.1614 0.9034 0.9633 0.9633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.92671797
-Hartree energ DENC = -77986.33707867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31049886
PAW double counting = 82003.29851156 -81606.70196247
entropy T*S EENTRO = 0.01189699
eigenvalues EBANDS = -5248.34729126
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12153603 eV
energy without entropy = -846.13343302 energy(sigma->0) = -846.12550169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.3221098E-03 (-0.5346365E-03)
number of electron 560.0000366 magnetization
augmentation part 41.6745016 magnetization
Broyden mixing:
rms(total) = 0.14489E-01 rms(broyden)= 0.14482E-01
rms(prec ) = 0.19610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5358
3.1861 2.5415 1.1760 1.1760 1.2968 1.1029 0.9159 0.8909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.92671797
-Hartree energ DENC = -78005.65639768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40718929
PAW double counting = 81918.43205450 -81521.78726238
entropy T*S EENTRO = 0.01216539
eigenvalues EBANDS = -5229.17285201
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12121392 eV
energy without entropy = -846.13337931 energy(sigma->0) = -846.12526905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3854103E-02 (-0.3683089E-03)
number of electron 560.0000366 magnetization
augmentation part 41.6719185 magnetization
Broyden mixing:
rms(total) = 0.92750E-02 rms(broyden)= 0.92635E-02
rms(prec ) = 0.12501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6708
3.7503 2.4269 2.4269 1.2156 1.2156 0.8890 1.0534 1.0299 1.0299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.92671797
-Hartree energ DENC = -78017.94718297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44703098
PAW double counting = 81986.27034029 -81589.63126680
entropy T*S EENTRO = 0.01236288
eigenvalues EBANDS = -5216.92024137
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12506802 eV
energy without entropy = -846.13743090 energy(sigma->0) = -846.12918898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.5160666E-02 (-0.1581689E-03)
number of electron 560.0000366 magnetization
augmentation part 41.6703861 magnetization
Broyden mixing:
rms(total) = 0.44482E-02 rms(broyden)= 0.44404E-02
rms(prec ) = 0.58900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7954
5.3915 2.8006 2.4587 1.0997 1.0997 1.1330 1.1330 0.8880 0.9748 0.9748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.92671797
-Hartree energ DENC = -78029.49051462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48177496
PAW double counting = 82078.15751355 -81681.52435753
entropy T*S EENTRO = 0.01274427
eigenvalues EBANDS = -5205.41127827
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13022869 eV
energy without entropy = -846.14297295 energy(sigma->0) = -846.13447677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2096639E-02 (-0.5265594E-04)
number of electron 560.0000366 magnetization
augmentation part 41.6687637 magnetization
Broyden mixing:
rms(total) = 0.36789E-02 rms(broyden)= 0.36770E-02
rms(prec ) = 0.43035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7367
5.6610 2.7817 2.4545 1.0475 1.0475 1.0495 1.0495 1.1444 1.1959 0.8363
0.8363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.92671797
-Hartree energ DENC = -78033.87814679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48638722
PAW double counting = 82079.48296240 -81682.85290924
entropy T*S EENTRO = 0.01291775
eigenvalues EBANDS = -5201.02742563
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13232532 eV
energy without entropy = -846.14524308 energy(sigma->0) = -846.13663124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.9166745E-03 (-0.2006534E-04)
number of electron 560.0000366 magnetization
augmentation part 41.6695341 magnetization
Broyden mixing:
rms(total) = 0.25998E-02 rms(broyden)= 0.25986E-02
rms(prec ) = 0.31145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7331
5.8583 2.7680 2.4122 1.3419 1.3419 1.1597 1.1597 1.0073 1.0073 0.8900
0.9254 0.9254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.92671797
-Hartree energ DENC = -78034.54315953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48068250
PAW double counting = 82068.52440555 -81671.89270283
entropy T*S EENTRO = 0.01296939
eigenvalues EBANDS = -5200.35932604
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13324200 eV
energy without entropy = -846.14621139 energy(sigma->0) = -846.13756513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.9623561E-03 (-0.4048870E-05)
number of electron 560.0000366 magnetization
augmentation part 41.6696026 magnetization
Broyden mixing:
rms(total) = 0.10673E-02 rms(broyden)= 0.10666E-02
rms(prec ) = 0.15536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8903
7.2703 3.2363 2.5248 2.3522 1.1850 1.1850 1.0337 1.0337 0.9950 0.9950
0.8582 0.9520 0.9520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.92671797
-Hartree energ DENC = -78035.17500554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47757199
PAW double counting = 82058.63474263 -81662.00384595
entropy T*S EENTRO = 0.01305834
eigenvalues EBANDS = -5199.72461478
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13420435 eV
energy without entropy = -846.14726270 energy(sigma->0) = -846.13855713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2769
total energy-change (2. order) :-0.6994844E-03 (-0.4427507E-05)
number of electron 560.0000366 magnetization
augmentation part 41.6697358 magnetization
Broyden mixing:
rms(total) = 0.88976E-03 rms(broyden)= 0.88876E-03
rms(prec ) = 0.10643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8952
7.5069 3.3115 2.5596 2.4419 1.3001 1.3001 1.2205 1.0737 1.0737 1.0029
0.9131 0.9131 0.9581 0.9581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.92671797
-Hartree energ DENC = -78035.95824030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47475488
PAW double counting = 82057.77636275 -81661.14645316
entropy T*S EENTRO = 0.01318863
eigenvalues EBANDS = -5198.93840561
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13490384 eV
energy without entropy = -846.14809247 energy(sigma->0) = -846.13930005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.1440057E-03 (-0.3249275E-05)
number of electron 560.0000366 magnetization
augmentation part 41.6696668 magnetization
Broyden mixing:
rms(total) = 0.59023E-03 rms(broyden)= 0.58859E-03
rms(prec ) = 0.71218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8301
7.5950 3.3787 2.6548 2.4340 1.2373 0.8911 0.8911 1.0465 1.0465 1.0341
1.0341 1.1310 1.1310 0.9732 0.9732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.92671797
-Hartree energ DENC = -78036.05522342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47577858
PAW double counting = 82056.61357823 -81659.98308427
entropy T*S EENTRO = 0.01327545
eigenvalues EBANDS = -5198.84326137
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13504784 eV
energy without entropy = -846.14832330 energy(sigma->0) = -846.13947300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.3424352E-04 (-0.3967114E-06)
number of electron 560.0000366 magnetization
augmentation part 41.6697711 magnetization
Broyden mixing:
rms(total) = 0.44592E-03 rms(broyden)= 0.44578E-03
rms(prec ) = 0.55677E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8362
7.7459 3.4736 2.7084 2.3402 1.4080 1.3099 1.3099 1.1356 1.1356 0.9889
0.9889 1.0597 1.0597 0.9313 0.9313 0.8520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.92671797
-Hartree energ DENC = -78036.08848635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47518593
PAW double counting = 82056.14659988 -81659.51565477
entropy T*S EENTRO = 0.01328801
eigenvalues EBANDS = -5198.80990375
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13508209 eV
energy without entropy = -846.14837010 energy(sigma->0) = -846.13951143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.5104803E-04 (-0.3222571E-06)
number of electron 560.0000366 magnetization
augmentation part 41.6697693 magnetization
Broyden mixing:
rms(total) = 0.25147E-03 rms(broyden)= 0.25101E-03
rms(prec ) = 0.34531E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9087
8.1826 4.4024 2.9274 2.4487 2.2002 0.9857 0.9857 1.0311 1.0311 1.2357
1.2357 1.1210 0.9990 0.9990 0.9324 0.8652 0.8652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.92671797
-Hartree energ DENC = -78036.16228824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47598845
PAW double counting = 82057.45012852 -81660.81871370
entropy T*S EENTRO = 0.01334089
eigenvalues EBANDS = -5198.73747802
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13513314 eV
energy without entropy = -846.14847403 energy(sigma->0) = -846.13958010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1779987E-04 (-0.3181256E-06)
number of electron 560.0000366 magnetization
augmentation part 41.6697311 magnetization
Broyden mixing:
rms(total) = 0.24266E-03 rms(broyden)= 0.24214E-03
rms(prec ) = 0.30149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8988
8.2694 4.6673 2.9529 2.4712 2.2388 1.0665 1.0665 0.9741 0.9741 1.2564
1.2564 1.1971 1.0831 1.0831 0.9261 0.9261 0.9328 0.8362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.92671797
-Hartree energ DENC = -78036.23530952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47644653
PAW double counting = 82057.03578557 -81660.40409431
entropy T*S EENTRO = 0.01340849
eigenvalues EBANDS = -5198.66527665
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13515094 eV
energy without entropy = -846.14855942 energy(sigma->0) = -846.13962043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1505294E-05 (-0.3734659E-06)
number of electron 560.0000366 magnetization
augmentation part 41.6697311 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.92671797
-Hartree energ DENC = -78036.28600725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47655946
PAW double counting = 82057.12086602 -81660.48929396
entropy T*S EENTRO = 0.01346354
eigenvalues EBANDS = -5198.61462921
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13515244 eV
energy without entropy = -846.14861598 energy(sigma->0) = -846.13964029
--------------------------------------------------------------------------------------------------------
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 -90.1690 2 -90.2222 3 -89.9867 4 -89.9962 5 -89.9118
6 -90.2053 7 -90.2163 8 -90.0730 9 -90.1728 10 -89.8152
11 -89.9749 12 -90.2632 13 -90.1950 14 -90.0304 15 -90.3116
16 -90.2025 17 -90.9068 18 -90.0104 19 -90.1917 20 -90.1754
21 -90.2209 22 -90.1120 23 -90.1046 24 -90.4931 25 -89.9939
26 -90.3942 27 -90.1735 28 -91.0507 29 -90.5422 30 -90.4289
31 -90.1723 32 -75.5134 33 -76.1456 34 -76.1040 35 -75.7555
36 -76.5280 37 -75.9486 38 -76.1008 39 -75.7203 40 -76.0755
41 -76.0172 42 -76.0820 43 -75.4841 44 -76.0838 45 -76.0754
46 -76.0919 47 -76.4305 48 -75.5396 49 -75.8552 50 -76.0615
51 -75.9209 52 -76.5106 53 -76.0752 54 -76.1141 55 -75.9789
56 -76.0666 57 -76.1369 58 -76.0652 59 -76.1591 60 -76.0231
61 -75.9892 62 -76.2344 63 -75.5436 64 -76.3264 65 -76.0895
66 -76.6592 67 -76.5752 68 -76.2575 69 -76.0684 70 -76.3349
71 -76.0849 72 -76.1502 73 -76.0670 74 -76.3453 75 -76.1568
76 -76.3806 77 -76.1817 78 -75.9846 79 -75.5697 80 -75.9500
81 -76.0531 82 -76.2866 83 -76.5716 84 -76.0831 85 -76.1099
86 -76.6993 87 -76.0664 88 -76.3503 89 -76.0530 90 -76.2676
91 -76.0757 92 -76.0126 93 -76.0937 94 -76.1449 95 -76.1172
96 -76.1316 97 -75.9991 98 -76.1070 99 -75.7850 100 -75.3070
101 -75.6817 102 -39.0016 103 -40.7538 104 -39.0408 105 -40.7285
106 -39.0133 107 -40.7905 108 -39.0472 109 -40.7900 110 -40.0718
111 -40.0611 112 -40.2560 113 -39.9542 114 -39.8736 115 -39.8157
116 -40.0196 117 -39.7465
E-fermi : -1.7989 XC(G=0): -6.1309 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1194 2.00000
2 -21.7505 2.00000
3 -21.5845 2.00000
4 -21.5065 2.00000
5 -21.4368 2.00000
6 -21.4193 2.00000
7 -21.3833 2.00000
8 -21.3737 2.00000
9 -21.3658 2.00000
10 -21.3609 2.00000
11 -21.3305 2.00000
12 -21.2712 2.00000
13 -21.1723 2.00000
14 -21.1281 2.00000
15 -21.0027 2.00000
16 -20.9245 2.00000
17 -20.9005 2.00000
18 -20.8866 2.00000
19 -20.8712 2.00000
20 -20.8609 2.00000
21 -20.8573 2.00000
22 -20.8245 2.00000
23 -20.7092 2.00000
24 -20.6558 2.00000
25 -20.5355 2.00000
26 -20.4383 2.00000
27 -20.4227 2.00000
28 -20.3870 2.00000
29 -20.3803 2.00000
30 -20.3703 2.00000
31 -20.3575 2.00000
32 -20.3131 2.00000
33 -20.1899 2.00000
34 -20.1832 2.00000
35 -20.1479 2.00000
36 -20.1114 2.00000
37 -20.0678 2.00000
38 -20.0457 2.00000
39 -20.0017 2.00000
40 -19.9759 2.00000
41 -19.9378 2.00000
42 -19.9169 2.00000
43 -19.8961 2.00000
44 -19.8708 2.00000
45 -19.8514 2.00000
46 -19.8381 2.00000
47 -19.8206 2.00000
48 -19.8097 2.00000
49 -19.7969 2.00000
50 -19.7828 2.00000
51 -19.7787 2.00000
52 -19.7690 2.00000
53 -19.7636 2.00000
54 -19.7567 2.00000
55 -19.7438 2.00000
56 -19.7301 2.00000
57 -19.7113 2.00000
58 -19.7089 2.00000
59 -19.7054 2.00000
60 -19.6925 2.00000
61 -19.6805 2.00000
62 -19.6674 2.00000
63 -19.6458 2.00000
64 -19.6373 2.00000
65 -19.6330 2.00000
66 -19.6143 2.00000
67 -19.5824 2.00000
68 -19.4812 2.00000
69 -19.3839 2.00000
70 -19.2704 2.00000
71 -11.5872 2.00000
72 -11.1269 2.00000
73 -10.9616 2.00000
74 -10.8533 2.00000
75 -10.7757 2.00000
76 -10.7674 2.00000
77 -10.7200 2.00000
78 -10.6727 2.00000
79 -10.6512 2.00000
80 -10.5120 2.00000
81 -10.3264 2.00000
82 -10.0424 2.00000
83 -10.0206 2.00000
84 -9.8836 2.00000
85 -9.8369 2.00000
86 -9.7802 2.00000
87 -9.7285 2.00000
88 -9.7239 2.00000
89 -9.7066 2.00000
90 -9.6466 2.00000
91 -9.5023 2.00000
92 -9.2776 2.00000
93 -8.9786 2.00000
94 -8.9717 2.00000
95 -8.8729 2.00000
96 -8.8629 2.00000
97 -8.7951 2.00000
98 -8.7475 2.00000
99 -8.6726 2.00000
100 -8.6370 2.00000
101 -8.6177 2.00000
102 -8.5769 2.00000
103 -8.4696 2.00000
104 -8.2593 2.00000
105 -8.2047 2.00000
106 -8.1804 2.00000
107 -8.1151 2.00000
108 -8.0936 2.00000
109 -8.0848 2.00000
110 -8.0553 2.00000
111 -8.0525 2.00000
112 -7.9818 2.00000
113 -7.9526 2.00000
114 -7.9342 2.00000
115 -7.9050 2.00000
116 -7.8799 2.00000
117 -7.8749 2.00000
118 -7.8219 2.00000
119 -7.7997 2.00000
120 -7.7954 2.00000
121 -7.7132 2.00000
122 -7.6751 2.00000
123 -7.6586 2.00000
124 -7.6311 2.00000
125 -7.6275 2.00000
126 -7.5890 2.00000
127 -7.5538 2.00000
128 -7.5314 2.00000
129 -7.4814 2.00000
130 -7.4609 2.00000
131 -7.4284 2.00000
132 -7.4136 2.00000
133 -7.3806 2.00000
134 -7.3487 2.00000
135 -7.3414 2.00000
136 -7.2737 2.00000
137 -7.1940 2.00000
138 -7.1199 2.00000
139 -6.8469 2.00000
140 -6.7480 2.00000
141 -6.6499 2.00000
142 -6.2742 2.00000
143 -5.9525 2.00000
144 -5.8078 2.00000
145 -5.7324 2.00000
146 -5.7274 2.00000
147 -5.6171 2.00000
148 -5.5634 2.00000
149 -5.4976 2.00000
150 -5.4908 2.00000
151 -5.4612 2.00000
152 -5.4197 2.00000
153 -5.4104 2.00000
154 -5.3890 2.00000
155 -5.3700 2.00000
156 -5.3361 2.00000
157 -5.3314 2.00000
158 -5.2756 2.00000
159 -5.2544 2.00000
160 -5.2207 2.00000
161 -5.2031 2.00000
162 -5.1992 2.00000
163 -5.1708 2.00000
164 -5.1497 2.00000
165 -5.1107 2.00000
166 -5.0845 2.00000
167 -5.0585 2.00000
168 -5.0189 2.00000
169 -4.9770 2.00000
170 -4.9620 2.00000
171 -4.9423 2.00000
172 -4.9065 2.00000
173 -4.8939 2.00000
174 -4.8680 2.00000
175 -4.8402 2.00000
176 -4.8221 2.00000
177 -4.8143 2.00000
178 -4.7929 2.00000
179 -4.7626 2.00000
180 -4.7317 2.00000
181 -4.6945 2.00000
182 -4.6739 2.00000
183 -4.6395 2.00000
184 -4.6372 2.00000
185 -4.6175 2.00000
186 -4.6046 2.00000
187 -4.5837 2.00000
188 -4.5705 2.00000
189 -4.5508 2.00000
190 -4.5032 2.00000
191 -4.4945 2.00000
192 -4.4819 2.00000
193 -4.4602 2.00000
194 -4.4255 2.00000
195 -4.3977 2.00000
196 -4.3710 2.00000
197 -4.3593 2.00000
198 -4.3333 2.00000
199 -4.2967 2.00000
200 -4.2628 2.00000
201 -4.2408 2.00000
202 -4.2177 2.00000
203 -4.2046 2.00000
204 -4.1929 2.00000
205 -4.1868 2.00000
206 -4.1708 2.00000
207 -4.1338 2.00000
208 -4.1208 2.00000
209 -4.0661 2.00000
210 -4.0529 2.00000
211 -4.0421 2.00000
212 -3.9978 2.00000
213 -3.9587 2.00000
214 -3.9443 2.00000
215 -3.9099 2.00000
216 -3.8924 2.00000
217 -3.8681 2.00000
218 -3.8532 2.00000
219 -3.8425 2.00000
220 -3.8242 2.00000
221 -3.7882 2.00000
222 -3.7252 2.00000
223 -3.7107 2.00000
224 -3.6902 2.00000
225 -3.6719 2.00000
226 -3.6480 2.00000
227 -3.6395 2.00000
228 -3.6291 2.00000
229 -3.5947 2.00000
230 -3.5724 2.00000
231 -3.5619 2.00000
232 -3.5103 2.00000
233 -3.4969 2.00000
234 -3.4901 2.00000
235 -3.4695 2.00000
236 -3.4544 2.00000
237 -3.4388 2.00000
238 -3.4207 2.00000
239 -3.4107 2.00000
240 -3.3720 2.00000
241 -3.3624 2.00000
242 -3.3268 2.00000
243 -3.2933 2.00000
244 -3.2839 2.00000
245 -3.2457 2.00000
246 -3.2384 2.00000
247 -3.2170 2.00000
248 -3.1745 2.00000
249 -3.1603 2.00000
250 -3.1208 2.00000
251 -3.1088 2.00000
252 -3.0919 2.00000
253 -3.0726 2.00000
254 -3.0551 2.00000
255 -3.0424 2.00000
256 -3.0271 2.00000
257 -3.0163 2.00000
258 -3.0105 2.00000
259 -3.0023 2.00000
260 -2.9663 2.00000
261 -2.9343 2.00000
262 -2.9291 2.00000
263 -2.8907 2.00000
264 -2.8612 2.00000
265 -2.8215 2.00000
266 -2.7845 2.00000
267 -2.7768 2.00000
268 -2.7524 2.00000
269 -2.7326 2.00000
270 -2.6939 2.00000
271 -2.6774 2.00000
272 -2.6341 2.00000
273 -2.6243 2.00000
274 -2.5902 2.00000
275 -2.5543 2.00000
276 -2.5287 2.00000
277 -2.4971 2.00001
278 -2.4674 2.00002
279 -2.2444 2.00717
280 -1.9664 1.99800
281 2.7139 -0.00000
282 3.0677 -0.00000
283 3.6627 0.00000
284 4.0772 0.00000
285 4.3333 0.00000
286 4.3571 0.00000
287 4.5134 0.00000
288 4.6427 0.00000
289 4.6827 0.00000
290 4.8531 0.00000
291 4.9577 0.00000
292 5.0552 0.00000
293 5.0770 0.00000
294 5.2325 0.00000
295 5.2592 0.00000
296 5.3510 0.00000
297 5.3806 0.00000
298 5.4035 0.00000
299 5.5153 0.00000
300 5.5598 0.00000
301 5.5942 0.00000
302 5.7154 0.00000
303 5.7834 0.00000
304 5.8308 0.00000
305 5.8703 0.00000
306 5.9420 0.00000
307 6.0304 0.00000
308 6.1220 0.00000
309 6.1585 0.00000
310 6.2069 0.00000
311 6.2128 0.00000
312 6.2560 0.00000
313 6.3298 0.00000
314 6.3662 0.00000
315 6.3777 0.00000
316 6.4390 0.00000
317 6.4444 0.00000
318 6.5034 0.00000
319 6.5202 0.00000
320 6.5366 0.00000
321 6.5893 0.00000
322 6.6120 0.00000
323 6.6333 0.00000
324 6.6643 0.00000
325 6.7106 0.00000
326 6.7239 0.00000
327 6.7684 0.00000
328 6.7889 0.00000
329 6.8232 0.00000
330 6.8454 0.00000
331 6.8919 0.00000
332 6.8964 0.00000
333 6.9497 0.00000
334 6.9650 0.00000
335 6.9932 0.00000
336 7.0351 0.00000
337 7.0870 0.00000
338 7.1035 0.00000
339 7.1434 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1023 2.00000
2 -21.6782 2.00000
3 -21.6307 2.00000
4 -21.5661 2.00000
5 -21.5057 2.00000
6 -21.4247 2.00000
7 -21.3667 2.00000
8 -21.3316 2.00000
9 -21.3216 2.00000
10 -21.2992 2.00000
11 -21.2665 2.00000
12 -21.2588 2.00000
13 -21.2229 2.00000
14 -21.2074 2.00000
15 -21.1479 2.00000
16 -21.0692 2.00000
17 -20.9724 2.00000
18 -20.9401 2.00000
19 -20.8545 2.00000
20 -20.8162 2.00000
21 -20.7506 2.00000
22 -20.6686 2.00000
23 -20.6163 2.00000
24 -20.5735 2.00000
25 -20.5638 2.00000
26 -20.5011 2.00000
27 -20.4755 2.00000
28 -20.4289 2.00000
29 -20.3624 2.00000
30 -20.3302 2.00000
31 -20.2641 2.00000
32 -20.2300 2.00000
33 -20.2243 2.00000
34 -20.1861 2.00000
35 -20.1390 2.00000
36 -20.1146 2.00000
37 -20.0645 2.00000
38 -20.0138 2.00000
39 -19.9842 2.00000
40 -19.9573 2.00000
41 -19.9286 2.00000
42 -19.9270 2.00000
43 -19.9032 2.00000
44 -19.8804 2.00000
45 -19.8731 2.00000
46 -19.8418 2.00000
47 -19.8277 2.00000
48 -19.8212 2.00000
49 -19.8074 2.00000
50 -19.7937 2.00000
51 -19.7886 2.00000
52 -19.7822 2.00000
53 -19.7700 2.00000
54 -19.7501 2.00000
55 -19.7459 2.00000
56 -19.7419 2.00000
57 -19.7330 2.00000
58 -19.7248 2.00000
59 -19.7126 2.00000
60 -19.7086 2.00000
61 -19.6960 2.00000
62 -19.6864 2.00000
63 -19.6463 2.00000
64 -19.6331 2.00000
65 -19.6324 2.00000
66 -19.6116 2.00000
67 -19.5813 2.00000
68 -19.4813 2.00000
69 -19.3821 2.00000
70 -19.2691 2.00000
71 -11.3582 2.00000
72 -11.2573 2.00000
73 -11.0031 2.00000
74 -10.8760 2.00000
75 -10.8611 2.00000
76 -10.6562 2.00000
77 -10.6014 2.00000
78 -10.5882 2.00000
79 -10.4772 2.00000
80 -10.4509 2.00000
81 -10.4217 2.00000
82 -10.4004 2.00000
83 -10.3574 2.00000
84 -10.1578 2.00000
85 -9.8885 2.00000
86 -9.8263 2.00000
87 -9.7682 2.00000
88 -9.5958 2.00000
89 -9.3552 2.00000
90 -9.2350 2.00000
91 -9.2106 2.00000
92 -9.0836 2.00000
93 -9.0562 2.00000
94 -9.0386 2.00000
95 -9.0053 2.00000
96 -8.9930 2.00000
97 -8.9144 2.00000
98 -8.8404 2.00000
99 -8.7759 2.00000
100 -8.7363 2.00000
101 -8.6755 2.00000
102 -8.5356 2.00000
103 -8.3853 2.00000
104 -8.2899 2.00000
105 -8.2736 2.00000
106 -8.1445 2.00000
107 -8.1115 2.00000
108 -8.0929 2.00000
109 -8.0812 2.00000
110 -8.0704 2.00000
111 -8.0020 2.00000
112 -7.9708 2.00000
113 -7.9337 2.00000
114 -7.9192 2.00000
115 -7.8973 2.00000
116 -7.8863 2.00000
117 -7.8469 2.00000
118 -7.8169 2.00000
119 -7.7749 2.00000
120 -7.7402 2.00000
121 -7.6875 2.00000
122 -7.6610 2.00000
123 -7.6536 2.00000
124 -7.6498 2.00000
125 -7.6080 2.00000
126 -7.5731 2.00000
127 -7.5568 2.00000
128 -7.5503 2.00000
129 -7.4882 2.00000
130 -7.4580 2.00000
131 -7.4350 2.00000
132 -7.4148 2.00000
133 -7.4067 2.00000
134 -7.3824 2.00000
135 -7.3341 2.00000
136 -7.3126 2.00000
137 -7.2736 2.00000
138 -7.1494 2.00000
139 -6.8057 2.00000
140 -6.7268 2.00000
141 -6.6327 2.00000
142 -6.3223 2.00000
143 -5.8928 2.00000
144 -5.7849 2.00000
145 -5.7569 2.00000
146 -5.7217 2.00000
147 -5.6334 2.00000
148 -5.5756 2.00000
149 -5.5496 2.00000
150 -5.4999 2.00000
151 -5.4547 2.00000
152 -5.4425 2.00000
153 -5.4148 2.00000
154 -5.3975 2.00000
155 -5.3188 2.00000
156 -5.2960 2.00000
157 -5.2768 2.00000
158 -5.2571 2.00000
159 -5.2336 2.00000
160 -5.2165 2.00000
161 -5.2023 2.00000
162 -5.1622 2.00000
163 -5.1200 2.00000
164 -5.0961 2.00000
165 -5.0847 2.00000
166 -5.0800 2.00000
167 -5.0586 2.00000
168 -5.0418 2.00000
169 -5.0191 2.00000
170 -4.9858 2.00000
171 -4.9797 2.00000
172 -4.9646 2.00000
173 -4.9358 2.00000
174 -4.9138 2.00000
175 -4.8738 2.00000
176 -4.8575 2.00000
177 -4.8109 2.00000
178 -4.8036 2.00000
179 -4.7426 2.00000
180 -4.7231 2.00000
181 -4.7177 2.00000
182 -4.6887 2.00000
183 -4.6569 2.00000
184 -4.6547 2.00000
185 -4.6248 2.00000
186 -4.6133 2.00000
187 -4.5917 2.00000
188 -4.5388 2.00000
189 -4.5322 2.00000
190 -4.5104 2.00000
191 -4.4849 2.00000
192 -4.4618 2.00000
193 -4.4228 2.00000
194 -4.4029 2.00000
195 -4.3640 2.00000
196 -4.3476 2.00000
197 -4.3319 2.00000
198 -4.2929 2.00000
199 -4.2715 2.00000
200 -4.2450 2.00000
201 -4.2308 2.00000
202 -4.1935 2.00000
203 -4.1777 2.00000
204 -4.1705 2.00000
205 -4.1489 2.00000
206 -4.1227 2.00000
207 -4.1014 2.00000
208 -4.0761 2.00000
209 -4.0545 2.00000
210 -4.0340 2.00000
211 -4.0261 2.00000
212 -4.0043 2.00000
213 -3.9877 2.00000
214 -3.9524 2.00000
215 -3.9359 2.00000
216 -3.9188 2.00000
217 -3.8861 2.00000
218 -3.8730 2.00000
219 -3.8600 2.00000
220 -3.8454 2.00000
221 -3.8153 2.00000
222 -3.7914 2.00000
223 -3.7543 2.00000
224 -3.7279 2.00000
225 -3.7002 2.00000
226 -3.6871 2.00000
227 -3.6573 2.00000
228 -3.6408 2.00000
229 -3.6212 2.00000
230 -3.6010 2.00000
231 -3.5935 2.00000
232 -3.5546 2.00000
233 -3.5315 2.00000
234 -3.5164 2.00000
235 -3.4932 2.00000
236 -3.4693 2.00000
237 -3.4508 2.00000
238 -3.4217 2.00000
239 -3.3653 2.00000
240 -3.3462 2.00000
241 -3.3219 2.00000
242 -3.3171 2.00000
243 -3.2605 2.00000
244 -3.2434 2.00000
245 -3.2167 2.00000
246 -3.2084 2.00000
247 -3.1739 2.00000
248 -3.1535 2.00000
249 -3.1487 2.00000
250 -3.1166 2.00000
251 -3.1112 2.00000
252 -3.0908 2.00000
253 -3.0799 2.00000
254 -3.0595 2.00000
255 -3.0419 2.00000
256 -3.0379 2.00000
257 -3.0054 2.00000
258 -2.9966 2.00000
259 -2.9780 2.00000
260 -2.9670 2.00000
261 -2.9383 2.00000
262 -2.9068 2.00000
263 -2.8653 2.00000
264 -2.8307 2.00000
265 -2.8235 2.00000
266 -2.8034 2.00000
267 -2.7950 2.00000
268 -2.7444 2.00000
269 -2.7023 2.00000
270 -2.6838 2.00000
271 -2.6744 2.00000
272 -2.6615 2.00000
273 -2.6381 2.00000
274 -2.6146 2.00000
275 -2.5775 2.00000
276 -2.5696 2.00000
277 -2.5141 2.00001
278 -2.5129 2.00001
279 -2.2489 2.00657
280 -1.9642 1.99307
281 3.0120 -0.00000
282 3.4926 -0.00000
283 3.5723 0.00000
284 3.7636 0.00000
285 4.0711 0.00000
286 4.2072 0.00000
287 4.5306 0.00000
288 4.6202 0.00000
289 4.6823 0.00000
290 4.7531 0.00000
291 4.8533 0.00000
292 4.8578 0.00000
293 5.0556 0.00000
294 5.1079 0.00000
295 5.2446 0.00000
296 5.2840 0.00000
297 5.4505 0.00000
298 5.5598 0.00000
299 5.5910 0.00000
300 5.6240 0.00000
301 5.7457 0.00000
302 5.7613 0.00000
303 5.8021 0.00000
304 5.8618 0.00000
305 5.9079 0.00000
306 6.0033 0.00000
307 6.0437 0.00000
308 6.1022 0.00000
309 6.1192 0.00000
310 6.1712 0.00000
311 6.2287 0.00000
312 6.2481 0.00000
313 6.3170 0.00000
314 6.3779 0.00000
315 6.4081 0.00000
316 6.4554 0.00000
317 6.4768 0.00000
318 6.5209 0.00000
319 6.5477 0.00000
320 6.5713 0.00000
321 6.6404 0.00000
322 6.6424 0.00000
323 6.6854 0.00000
324 6.6949 0.00000
325 6.7490 0.00000
326 6.8040 0.00000
327 6.8152 0.00000
328 6.8298 0.00000
329 6.8444 0.00000
330 6.8652 0.00000
331 6.8814 0.00000
332 6.9182 0.00000
333 6.9410 0.00000
334 6.9490 0.00000
335 6.9812 0.00000
336 7.0042 0.00000
337 7.0392 0.00000
338 7.0591 0.00000
339 7.0915 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.1059 2.00000
2 -21.6756 2.00000
3 -21.6279 2.00000
4 -21.5512 2.00000
5 -21.4773 2.00000
6 -21.4334 2.00000
7 -21.3863 2.00000
8 -21.3197 2.00000
9 -21.2963 2.00000
10 -21.2910 2.00000
11 -21.2737 2.00000
12 -21.2495 2.00000
13 -21.2359 2.00000
14 -21.2139 2.00000
15 -21.1780 2.00000
16 -21.1517 2.00000
17 -21.0200 2.00000
18 -20.8874 2.00000
19 -20.8819 2.00000
20 -20.7382 2.00000
21 -20.7012 2.00000
22 -20.6613 2.00000
23 -20.5887 2.00000
24 -20.5584 2.00000
25 -20.5377 2.00000
26 -20.5222 2.00000
27 -20.4948 2.00000
28 -20.4784 2.00000
29 -20.3688 2.00000
30 -20.3349 2.00000
31 -20.2807 2.00000
32 -20.2716 2.00000
33 -20.2564 2.00000
34 -20.2126 2.00000
35 -20.1363 2.00000
36 -20.0685 2.00000
37 -20.0576 2.00000
38 -20.0042 2.00000
39 -19.9800 2.00000
40 -19.9659 2.00000
41 -19.9376 2.00000
42 -19.9118 2.00000
43 -19.9021 2.00000
44 -19.8622 2.00000
45 -19.8386 2.00000
46 -19.8362 2.00000
47 -19.8244 2.00000
48 -19.8232 2.00000
49 -19.8025 2.00000
50 -19.7857 2.00000
51 -19.7840 2.00000
52 -19.7680 2.00000
53 -19.7674 2.00000
54 -19.7596 2.00000
55 -19.7504 2.00000
56 -19.7362 2.00000
57 -19.7135 2.00000
58 -19.7039 2.00000
59 -19.6975 2.00000
60 -19.6861 2.00000
61 -19.6779 2.00000
62 -19.6777 2.00000
63 -19.6667 2.00000
64 -19.6530 2.00000
65 -19.6469 2.00000
66 -19.6271 2.00000
67 -19.6158 2.00000
68 -19.5397 2.00000
69 -19.3839 2.00000
70 -19.2598 2.00000
71 -11.3787 2.00000
72 -11.3130 2.00000
73 -11.0552 2.00000
74 -10.9473 2.00000
75 -10.7000 2.00000
76 -10.5525 2.00000
77 -10.5122 2.00000
78 -10.5023 2.00000
79 -10.4891 2.00000
80 -10.4615 2.00000
81 -10.4354 2.00000
82 -10.3801 2.00000
83 -10.3613 2.00000
84 -10.2685 2.00000
85 -9.9883 2.00000
86 -9.9639 2.00000
87 -9.6970 2.00000
88 -9.6257 2.00000
89 -9.2480 2.00000
90 -9.1671 2.00000
91 -9.1460 2.00000
92 -9.1186 2.00000
93 -9.0965 2.00000
94 -9.0686 2.00000
95 -9.0518 2.00000
96 -9.0216 2.00000
97 -8.8634 2.00000
98 -8.7582 2.00000
99 -8.7056 2.00000
100 -8.5811 2.00000
101 -8.5233 2.00000
102 -8.4969 2.00000
103 -8.4768 2.00000
104 -8.4441 2.00000
105 -8.3409 2.00000
106 -8.2978 2.00000
107 -8.2252 2.00000
108 -8.1843 2.00000
109 -8.1459 2.00000
110 -8.0669 2.00000
111 -8.0217 2.00000
112 -8.0019 2.00000
113 -7.9164 2.00000
114 -7.8989 2.00000
115 -7.8792 2.00000
116 -7.8456 2.00000
117 -7.8382 2.00000
118 -7.7909 2.00000
119 -7.7655 2.00000
120 -7.7442 2.00000
121 -7.7017 2.00000
122 -7.6810 2.00000
123 -7.6517 2.00000
124 -7.6023 2.00000
125 -7.5953 2.00000
126 -7.5840 2.00000
127 -7.5420 2.00000
128 -7.5307 2.00000
129 -7.5226 2.00000
130 -7.4886 2.00000
131 -7.4767 2.00000
132 -7.4475 2.00000
133 -7.4078 2.00000
134 -7.3729 2.00000
135 -7.3531 2.00000
136 -7.2940 2.00000
137 -7.2007 2.00000
138 -7.1243 2.00000
139 -6.8240 2.00000
140 -6.7496 2.00000
141 -6.6508 2.00000
142 -6.2676 2.00000
143 -5.9064 2.00000
144 -5.7385 2.00000
145 -5.6480 2.00000
146 -5.5841 2.00000
147 -5.5743 2.00000
148 -5.5697 2.00000
149 -5.5304 2.00000
150 -5.4983 2.00000
151 -5.4700 2.00000
152 -5.4413 2.00000
153 -5.4083 2.00000
154 -5.3898 2.00000
155 -5.3779 2.00000
156 -5.3558 2.00000
157 -5.3349 2.00000
158 -5.2815 2.00000
159 -5.2463 2.00000
160 -5.2095 2.00000
161 -5.1766 2.00000
162 -5.1429 2.00000
163 -5.1171 2.00000
164 -5.1090 2.00000
165 -5.0996 2.00000
166 -5.0783 2.00000
167 -5.0497 2.00000
168 -5.0124 2.00000
169 -4.9896 2.00000
170 -4.9774 2.00000
171 -4.9600 2.00000
172 -4.9496 2.00000
173 -4.9184 2.00000
174 -4.8843 2.00000
175 -4.8625 2.00000
176 -4.8440 2.00000
177 -4.8166 2.00000
178 -4.7921 2.00000
179 -4.7704 2.00000
180 -4.7598 2.00000
181 -4.7487 2.00000
182 -4.6967 2.00000
183 -4.6936 2.00000
184 -4.6665 2.00000
185 -4.6541 2.00000
186 -4.6147 2.00000
187 -4.5950 2.00000
188 -4.5620 2.00000
189 -4.5451 2.00000
190 -4.5106 2.00000
191 -4.4808 2.00000
192 -4.4670 2.00000
193 -4.4575 2.00000
194 -4.4312 2.00000
195 -4.4075 2.00000
196 -4.3882 2.00000
197 -4.3722 2.00000
198 -4.3222 2.00000
199 -4.2720 2.00000
200 -4.2308 2.00000
201 -4.2065 2.00000
202 -4.1912 2.00000
203 -4.1742 2.00000
204 -4.1481 2.00000
205 -4.1396 2.00000
206 -4.1084 2.00000
207 -4.0969 2.00000
208 -4.0796 2.00000
209 -4.0640 2.00000
210 -4.0480 2.00000
211 -4.0136 2.00000
212 -3.9817 2.00000
213 -3.9786 2.00000
214 -3.9563 2.00000
215 -3.9213 2.00000
216 -3.9125 2.00000
217 -3.9059 2.00000
218 -3.8790 2.00000
219 -3.8473 2.00000
220 -3.8331 2.00000
221 -3.7907 2.00000
222 -3.7582 2.00000
223 -3.7468 2.00000
224 -3.7346 2.00000
225 -3.7194 2.00000
226 -3.6991 2.00000
227 -3.6487 2.00000
228 -3.6307 2.00000
229 -3.6074 2.00000
230 -3.5769 2.00000
231 -3.5586 2.00000
232 -3.5329 2.00000
233 -3.5241 2.00000
234 -3.4870 2.00000
235 -3.4510 2.00000
236 -3.4375 2.00000
237 -3.4122 2.00000
238 -3.4096 2.00000
239 -3.4017 2.00000
240 -3.3146 2.00000
241 -3.3070 2.00000
242 -3.2814 2.00000
243 -3.2705 2.00000
244 -3.2460 2.00000
245 -3.2387 2.00000
246 -3.2169 2.00000
247 -3.2108 2.00000
248 -3.1883 2.00000
249 -3.1629 2.00000
250 -3.1424 2.00000
251 -3.1311 2.00000
252 -3.1153 2.00000
253 -3.1005 2.00000
254 -3.0822 2.00000
255 -3.0671 2.00000
256 -3.0342 2.00000
257 -3.0229 2.00000
258 -2.9977 2.00000
259 -2.9579 2.00000
260 -2.9521 2.00000
261 -2.9418 2.00000
262 -2.9357 2.00000
263 -2.8895 2.00000
264 -2.8680 2.00000
265 -2.8622 2.00000
266 -2.7991 2.00000
267 -2.7841 2.00000
268 -2.7158 2.00000
269 -2.7069 2.00000
270 -2.6929 2.00000
271 -2.6874 2.00000
272 -2.6652 2.00000
273 -2.6364 2.00000
274 -2.5975 2.00000
275 -2.5926 2.00000
276 -2.5133 2.00001
277 -2.5098 2.00001
278 -2.4859 2.00001
279 -2.2699 2.00431
280 -1.9655 1.99608
281 3.2154 -0.00000
282 3.3959 -0.00000
283 3.5480 0.00000
284 3.5779 0.00000
285 4.1139 0.00000
286 4.1939 0.00000
287 4.4437 0.00000
288 4.6227 0.00000
289 4.6333 0.00000
290 4.6766 0.00000
291 4.8606 0.00000
292 4.9523 0.00000
293 5.0508 0.00000
294 5.1557 0.00000
295 5.3199 0.00000
296 5.3660 0.00000
297 5.5192 0.00000
298 5.5604 0.00000
299 5.5967 0.00000
300 5.6526 0.00000
301 5.6986 0.00000
302 5.7241 0.00000
303 5.7714 0.00000
304 5.8291 0.00000
305 5.8617 0.00000
306 5.9351 0.00000
307 6.0436 0.00000
308 6.1119 0.00000
309 6.1274 0.00000
310 6.1993 0.00000
311 6.2167 0.00000
312 6.2781 0.00000
313 6.3363 0.00000
314 6.4032 0.00000
315 6.4243 0.00000
316 6.4408 0.00000
317 6.4745 0.00000
318 6.5160 0.00000
319 6.5306 0.00000
320 6.5510 0.00000
321 6.5870 0.00000
322 6.6331 0.00000
323 6.6403 0.00000
324 6.6760 0.00000
325 6.6811 0.00000
326 6.7552 0.00000
327 6.8182 0.00000
328 6.8466 0.00000
329 6.8662 0.00000
330 6.8969 0.00000
331 6.9026 0.00000
332 6.9487 0.00000
333 6.9611 0.00000
334 6.9691 0.00000
335 7.0450 0.00000
336 7.0738 0.00000
337 7.0992 0.00000
338 7.1140 0.00000
339 7.1372 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.0909 2.00000
2 -21.5934 2.00000
3 -21.5390 2.00000
4 -21.5330 2.00000
5 -21.5187 2.00000
6 -21.4802 2.00000
7 -21.4426 2.00000
8 -21.4397 2.00000
9 -21.4224 2.00000
10 -21.3427 2.00000
11 -21.3086 2.00000
12 -21.2647 2.00000
13 -21.2112 2.00000
14 -21.1524 2.00000
15 -21.0791 2.00000
16 -21.0646 2.00000
17 -20.9498 2.00000
18 -20.9207 2.00000
19 -20.8893 2.00000
20 -20.7928 2.00000
21 -20.7736 2.00000
22 -20.6954 2.00000
23 -20.6696 2.00000
24 -20.5566 2.00000
25 -20.5380 2.00000
26 -20.5248 2.00000
27 -20.3879 2.00000
28 -20.3638 2.00000
29 -20.3454 2.00000
30 -20.3164 2.00000
31 -20.2608 2.00000
32 -20.2225 2.00000
33 -20.1498 2.00000
34 -20.1167 2.00000
35 -20.1114 2.00000
36 -20.0918 2.00000
37 -20.0720 2.00000
38 -20.0676 2.00000
39 -20.0247 2.00000
40 -19.9869 2.00000
41 -19.9631 2.00000
42 -19.9253 2.00000
43 -19.8918 2.00000
44 -19.8831 2.00000
45 -19.8626 2.00000
46 -19.8377 2.00000
47 -19.8263 2.00000
48 -19.8205 2.00000
49 -19.8075 2.00000
50 -19.7899 2.00000
51 -19.7875 2.00000
52 -19.7788 2.00000
53 -19.7641 2.00000
54 -19.7552 2.00000
55 -19.7463 2.00000
56 -19.7396 2.00000
57 -19.7314 2.00000
58 -19.7228 2.00000
59 -19.7191 2.00000
60 -19.7052 2.00000
61 -19.6912 2.00000
62 -19.6752 2.00000
63 -19.6665 2.00000
64 -19.6524 2.00000
65 -19.6474 2.00000
66 -19.6317 2.00000
67 -19.6152 2.00000
68 -19.5366 2.00000
69 -19.3825 2.00000
70 -19.2577 2.00000
71 -11.1767 2.00000
72 -11.0786 2.00000
73 -11.0223 2.00000
74 -10.9705 2.00000
75 -10.9374 2.00000
76 -10.7542 2.00000
77 -10.7111 2.00000
78 -10.6475 2.00000
79 -10.5791 2.00000
80 -10.5102 2.00000
81 -10.3713 2.00000
82 -10.3027 2.00000
83 -10.2334 2.00000
84 -10.1806 2.00000
85 -9.8747 2.00000
86 -9.8293 2.00000
87 -9.7268 2.00000
88 -9.6002 2.00000
89 -9.3790 2.00000
90 -9.3189 2.00000
91 -9.3104 2.00000
92 -9.1197 2.00000
93 -8.9929 2.00000
94 -8.9729 2.00000
95 -8.9484 2.00000
96 -8.8833 2.00000
97 -8.7954 2.00000
98 -8.7222 2.00000
99 -8.6729 2.00000
100 -8.6630 2.00000
101 -8.5878 2.00000
102 -8.5150 2.00000
103 -8.4880 2.00000
104 -8.4780 2.00000
105 -8.3950 2.00000
106 -8.3639 2.00000
107 -8.2862 2.00000
108 -8.2078 2.00000
109 -8.1405 2.00000
110 -8.0406 2.00000
111 -7.9828 2.00000
112 -7.9745 2.00000
113 -7.9420 2.00000
114 -7.8813 2.00000
115 -7.8332 2.00000
116 -7.8124 2.00000
117 -7.7963 2.00000
118 -7.7616 2.00000
119 -7.7478 2.00000
120 -7.7207 2.00000
121 -7.7057 2.00000
122 -7.6781 2.00000
123 -7.6588 2.00000
124 -7.6294 2.00000
125 -7.6168 2.00000
126 -7.6091 2.00000
127 -7.5603 2.00000
128 -7.5473 2.00000
129 -7.5215 2.00000
130 -7.4867 2.00000
131 -7.4539 2.00000
132 -7.4370 2.00000
133 -7.4155 2.00000
134 -7.3868 2.00000
135 -7.3781 2.00000
136 -7.3076 2.00000
137 -7.2520 2.00000
138 -7.1547 2.00000
139 -6.7611 2.00000
140 -6.7547 2.00000
141 -6.6356 2.00000
142 -6.3221 2.00000
143 -5.8597 2.00000
144 -5.7251 2.00000
145 -5.6336 2.00000
146 -5.6262 2.00000
147 -5.6176 2.00000
148 -5.5521 2.00000
149 -5.5494 2.00000
150 -5.4829 2.00000
151 -5.4338 2.00000
152 -5.4261 2.00000
153 -5.3796 2.00000
154 -5.3721 2.00000
155 -5.3493 2.00000
156 -5.3390 2.00000
157 -5.3181 2.00000
158 -5.2411 2.00000
159 -5.2154 2.00000
160 -5.2114 2.00000
161 -5.1994 2.00000
162 -5.1747 2.00000
163 -5.1637 2.00000
164 -5.1190 2.00000
165 -5.1138 2.00000
166 -5.0948 2.00000
167 -5.0688 2.00000
168 -5.0452 2.00000
169 -5.0014 2.00000
170 -4.9985 2.00000
171 -4.9624 2.00000
172 -4.9447 2.00000
173 -4.9079 2.00000
174 -4.8887 2.00000
175 -4.8439 2.00000
176 -4.8322 2.00000
177 -4.8037 2.00000
178 -4.7852 2.00000
179 -4.7765 2.00000
180 -4.7646 2.00000
181 -4.7195 2.00000
182 -4.7189 2.00000
183 -4.6933 2.00000
184 -4.6858 2.00000
185 -4.6667 2.00000
186 -4.6229 2.00000
187 -4.6041 2.00000
188 -4.5901 2.00000
189 -4.5852 2.00000
190 -4.5148 2.00000
191 -4.4955 2.00000
192 -4.4838 2.00000
193 -4.4611 2.00000
194 -4.4242 2.00000
195 -4.3711 2.00000
196 -4.3111 2.00000
197 -4.3041 2.00000
198 -4.2610 2.00000
199 -4.2439 2.00000
200 -4.2152 2.00000
201 -4.1833 2.00000
202 -4.1756 2.00000
203 -4.1547 2.00000
204 -4.1366 2.00000
205 -4.1212 2.00000
206 -4.1007 2.00000
207 -4.0832 2.00000
208 -4.0681 2.00000
209 -4.0363 2.00000
210 -4.0164 2.00000
211 -4.0043 2.00000
212 -3.9927 2.00000
213 -3.9596 2.00000
214 -3.9423 2.00000
215 -3.9313 2.00000
216 -3.9130 2.00000
217 -3.8746 2.00000
218 -3.8736 2.00000
219 -3.8546 2.00000
220 -3.8311 2.00000
221 -3.8194 2.00000
222 -3.8127 2.00000
223 -3.7803 2.00000
224 -3.7724 2.00000
225 -3.7477 2.00000
226 -3.7208 2.00000
227 -3.7038 2.00000
228 -3.6700 2.00000
229 -3.6448 2.00000
230 -3.6389 2.00000
231 -3.5815 2.00000
232 -3.5713 2.00000
233 -3.5582 2.00000
234 -3.5053 2.00000
235 -3.4848 2.00000
236 -3.4464 2.00000
237 -3.4180 2.00000
238 -3.3739 2.00000
239 -3.3562 2.00000
240 -3.3503 2.00000
241 -3.3369 2.00000
242 -3.3144 2.00000
243 -3.2800 2.00000
244 -3.2488 2.00000
245 -3.2269 2.00000
246 -3.2141 2.00000
247 -3.1927 2.00000
248 -3.1394 2.00000
249 -3.1263 2.00000
250 -3.1178 2.00000
251 -3.0887 2.00000
252 -3.0691 2.00000
253 -3.0656 2.00000
254 -3.0415 2.00000
255 -3.0344 2.00000
256 -3.0170 2.00000
257 -3.0154 2.00000
258 -2.9934 2.00000
259 -2.9684 2.00000
260 -2.9579 2.00000
261 -2.9457 2.00000
262 -2.9125 2.00000
263 -2.8884 2.00000
264 -2.8607 2.00000
265 -2.8179 2.00000
266 -2.8057 2.00000
267 -2.7802 2.00000
268 -2.7637 2.00000
269 -2.7159 2.00000
270 -2.7032 2.00000
271 -2.6690 2.00000
272 -2.6459 2.00000
273 -2.6260 2.00000
274 -2.6152 2.00000
275 -2.6094 2.00000
276 -2.5776 2.00000
277 -2.5559 2.00000
278 -2.5335 2.00000
279 -2.2725 2.00409
280 -1.9631 1.99062
281 3.4305 -0.00000
282 3.6980 0.00000
283 3.8906 0.00000
284 3.9475 0.00000
285 3.9807 0.00000
286 4.0121 0.00000
287 4.1018 0.00000
288 4.2781 0.00000
289 4.5320 0.00000
290 4.5902 0.00000
291 4.6952 0.00000
292 4.7279 0.00000
293 4.9699 0.00000
294 5.0408 0.00000
295 5.2051 0.00000
296 5.2540 0.00000
297 5.3211 0.00000
298 5.3701 0.00000
299 5.4624 0.00000
300 5.5374 0.00000
301 5.6392 0.00000
302 5.7197 0.00000
303 5.8802 0.00000
304 5.9969 0.00000
305 6.0519 0.00000
306 6.1429 0.00000
307 6.1590 0.00000
308 6.1838 0.00000
309 6.2774 0.00000
310 6.2784 0.00000
311 6.3873 0.00000
312 6.3952 0.00000
313 6.4130 0.00000
314 6.4316 0.00000
315 6.4568 0.00000
316 6.5123 0.00000
317 6.5556 0.00000
318 6.6008 0.00000
319 6.6229 0.00000
320 6.6412 0.00000
321 6.6629 0.00000
322 6.7098 0.00000
323 6.7403 0.00000
324 6.7488 0.00000
325 6.8048 0.00000
326 6.8220 0.00000
327 6.8594 0.00000
328 6.8613 0.00000
329 6.8954 0.00000
330 6.9230 0.00000
331 6.9432 0.00000
332 6.9616 0.00000
333 6.9840 0.00000
334 6.9888 0.00000
335 7.0076 0.00000
336 7.0359 0.00000
337 7.0639 0.00000
338 7.1128 0.00000
339 7.1734 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
19.193 26.784 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.784 37.380 -0.003 -0.002 -0.002 -0.005 -0.003 -0.003
-0.002 -0.003 4.281 -0.000 0.000 7.983 -0.000 0.000
-0.001 -0.002 -0.000 4.281 -0.000 -0.000 7.983 -0.000
-0.001 -0.002 0.000 -0.000 4.281 0.000 -0.000 7.983
-0.004 -0.005 7.983 -0.000 0.000 14.899 -0.001 0.000
-0.002 -0.003 -0.000 7.983 -0.000 -0.001 14.898 -0.001
-0.002 -0.003 0.000 -0.000 7.983 0.000 -0.001 14.899
total augmentation occupancy for first ion, spin component: 1
13.354 -7.076 0.198 0.008 0.072 -0.081 -0.005 -0.032
-7.076 3.880 -0.116 -0.003 -0.040 0.046 0.003 0.018
0.198 -0.116 5.978 0.058 -0.117 -1.967 -0.015 0.046
0.008 -0.003 0.058 6.439 0.020 -0.015 -2.146 -0.009
0.072 -0.040 -0.117 0.020 5.973 0.045 -0.009 -1.964
-0.081 0.046 -1.967 -0.015 0.045 0.667 0.005 -0.017
-0.005 0.003 -0.015 -2.146 -0.009 0.005 0.735 0.003
-0.032 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 57482.86163 57483.12170-68932.24520 -13.57133 320.75357 -149.26444
Hartree 67583.52472 67244.32674-56791.32930 17.09778 315.39858 -46.01932
E(xc) -2610.53266 -2608.80414 -2610.16903 0.76894 -0.10163 -0.32160
Local ************************117835.64350 20.34233 -640.33671 153.47967
n-local -804.56389 -795.83154 -780.30433 -9.38067 -1.08497 -4.05956
augment 337.19833 331.43052 328.80528 -0.30827 0.32549 2.99532
Kinetic 10557.30054 10465.13275 10420.82924 -6.45553 3.25509 45.04216
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.2163282 -27.5228473 -45.1726468 8.4932590 -1.7905814 1.8522313
in kB -13.1201581 -19.8231006 -32.5352211 6.1171988 -1.2896513 1.3340541
external PRESSURE = -21.8261599 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
-----------------------------------------------------------------------------------------------
0.441E+01 0.106E+02 0.735E+02 -.396E+01 -.977E+01 -.732E+02 -.449E+00 -.748E+00 -.101E+00 -.242E-03 -.393E-03 -.558E-03
0.229E+01 0.765E+01 0.231E+03 -.244E+01 -.744E+01 -.231E+03 0.750E-01 -.272E+00 -.381E+00 0.116E-03 -.119E-03 -.339E-03
0.407E+02 0.536E+02 -.455E+03 -.405E+02 -.547E+02 0.455E+03 -.124E+00 0.122E+01 0.151E+00 0.253E-03 -.447E-03 0.236E-02
0.221E+01 -.922E+01 0.508E+03 -.254E+01 0.119E+02 -.509E+03 0.328E+00 -.269E+01 0.139E+01 -.664E-04 -.747E-04 -.602E-04
0.153E+02 -.123E+01 -.774E+02 -.128E+02 0.217E+01 0.779E+02 -.238E+01 -.498E+00 -.696E+00 -.819E-03 -.446E-04 -.121E-03
0.816E+01 0.270E+00 0.375E+03 -.798E+01 -.103E+00 -.375E+03 -.191E+00 -.153E+00 0.219E+00 -.126E-05 -.896E-04 -.213E-04
-.110E+02 0.158E+01 -.222E+03 0.457E+01 0.279E+00 0.223E+03 0.629E+01 -.211E+01 -.100E+01 0.811E-03 0.513E-03 0.138E-02
-.177E+00 0.423E+00 0.750E+02 0.721E-01 -.594E+00 -.746E+02 0.729E-02 -.397E-01 -.340E-01 -.115E-03 0.419E-03 -.514E-03
-.356E+00 0.577E+01 0.228E+03 0.251E+00 -.541E+01 -.227E+03 0.833E-01 -.350E+00 -.315E+00 0.149E-03 0.128E-03 -.319E-03
0.225E+02 -.550E+02 -.451E+03 -.244E+02 0.554E+02 0.450E+03 0.217E+01 -.288E+00 0.627E+00 0.383E-03 0.318E-03 0.269E-02
0.300E+01 -.144E+02 0.509E+03 -.324E+01 0.170E+02 -.511E+03 0.244E+00 -.262E+01 0.154E+01 -.727E-04 0.177E-03 -.879E-04
0.109E+02 0.263E+01 -.102E+03 -.104E+02 -.299E+01 0.101E+03 -.236E+00 0.214E+00 0.802E+00 -.532E-03 -.564E-04 0.234E-03
0.663E+01 -.218E+01 0.374E+03 -.657E+01 0.217E+01 -.374E+03 -.795E-01 -.295E-01 0.302E+00 -.714E-05 0.875E-04 0.316E-04
0.257E+01 0.152E+02 -.269E+03 -.169E+01 -.146E+02 0.270E+03 -.868E+00 -.484E+00 -.107E+01 0.347E-03 -.367E-03 0.998E-03
-.359E+01 -.190E+01 0.811E+02 0.366E+01 0.147E+01 -.814E+02 -.417E-01 0.393E+00 0.177E+00 0.217E-03 -.260E-03 -.314E-03
-.645E+01 0.629E+01 0.227E+03 0.645E+01 -.599E+01 -.227E+03 0.698E-01 -.328E+00 0.168E+00 -.128E-03 -.107E-03 -.187E-03
-.437E+02 0.885E+02 -.489E+03 0.407E+02 -.846E+02 0.487E+03 0.292E+01 -.381E+01 0.238E+01 -.277E-03 0.859E-05 0.207E-02
-.574E+01 -.442E+01 0.511E+03 0.535E+01 0.718E+01 -.512E+03 0.440E+00 -.277E+01 0.151E+01 -.417E-05 -.858E-04 0.233E-04
0.180E+01 -.165E+02 -.663E+02 -.261E+01 0.176E+02 0.660E+02 0.521E+00 -.279E+00 0.801E-01 0.586E-03 0.199E-03 0.212E-03
-.126E+01 0.682E+00 0.381E+03 0.130E+01 -.677E+00 -.380E+03 -.108E-01 0.268E-01 -.402E+00 0.347E-04 -.123E-03 0.659E-05
-.723E+01 -.229E+02 -.228E+03 0.101E+02 0.226E+02 0.226E+03 -.280E+01 0.208E+00 0.171E+01 -.376E-03 0.160E-03 0.160E-02
-.287E+01 -.817E+01 0.748E+02 0.268E+01 0.721E+01 -.743E+02 0.120E+00 0.896E+00 -.295E+00 0.142E-03 0.232E-03 -.115E-03
0.377E-01 0.459E+01 0.232E+03 0.333E+00 -.436E+01 -.233E+03 -.320E+00 -.199E+00 0.174E+00 -.173E-03 0.988E-04 -.219E-03
-.195E+02 -.709E+02 -.457E+03 0.170E+02 0.732E+02 0.462E+03 0.297E+01 -.207E+01 -.508E+01 -.586E-03 -.362E-03 0.266E-02
-.649E+01 -.674E+01 0.512E+03 0.596E+01 0.952E+01 -.514E+03 0.573E+00 -.278E+01 0.152E+01 0.343E-05 0.186E-03 0.420E-04
-.375E+01 0.289E+01 -.103E+03 0.271E+01 -.438E+01 0.102E+03 0.142E+01 0.845E+00 0.242E+01 0.521E-03 -.212E-03 0.282E-03
-.265E+01 -.643E+01 0.385E+03 0.244E+01 0.606E+01 -.385E+03 0.210E+00 0.381E+00 -.140E+00 0.411E-04 0.120E-03 0.531E-04
-.232E+02 0.213E+02 -.283E+03 0.204E+02 -.212E+02 0.282E+03 0.283E+01 -.270E+00 0.130E+01 -.316E-03 -.256E-03 0.140E-02
-.278E+02 0.239E+02 -.548E+03 0.314E+02 -.236E+02 0.545E+03 -.370E+01 -.273E+00 0.273E+01 -.104E-02 0.543E-03 0.278E-02
-.102E+02 0.626E+02 -.575E+03 0.671E+01 -.619E+02 0.571E+03 0.341E+01 -.965E+00 0.356E+01 0.101E-02 0.607E-03 0.291E-02
0.462E+02 -.315E+02 -.552E+03 -.381E+02 0.293E+02 0.555E+03 -.870E+01 0.249E+01 -.248E+01 0.121E-02 0.149E-03 0.287E-02
0.762E+02 -.479E+02 0.903E+03 -.960E+02 0.410E+02 -.928E+03 0.198E+02 0.690E+01 0.255E+02 0.153E-04 -.541E-04 -.431E-03
0.514E+02 -.262E+02 -.115E+03 -.617E+02 0.384E+02 0.128E+03 0.102E+02 -.122E+02 -.130E+02 -.763E-03 -.645E-03 -.361E-03
0.108E+03 0.533E+01 0.458E+03 -.132E+03 -.705E+01 -.457E+03 0.240E+02 0.176E+01 -.438E+00 0.611E-04 -.191E-03 -.276E-03
0.799E+02 0.968E+02 -.344E+03 -.877E+02 -.107E+03 0.325E+03 0.786E+01 0.101E+02 0.194E+02 0.695E-03 -.640E-03 0.179E-02
-.382E+02 0.794E+02 0.863E+03 0.316E+02 -.109E+03 -.848E+03 0.656E+01 0.291E+02 -.146E+02 -.859E-04 -.277E-03 -.533E-03
-.630E+02 -.290E+02 0.690E+02 0.815E+02 0.386E+02 -.778E+02 -.185E+02 -.973E+01 0.869E+01 -.503E-03 -.558E-03 -.123E-02
-.857E+02 0.661E+01 0.447E+03 0.107E+03 -.919E+01 -.447E+03 -.211E+02 0.247E+01 -.242E+00 0.906E-04 -.650E-05 -.122E-03
0.134E+02 -.208E+02 -.630E+03 -.357E+01 0.730E+01 0.648E+03 -.990E+01 0.134E+02 -.179E+02 0.116E-02 0.127E-02 0.402E-02
0.168E+02 0.974E+02 0.708E+03 -.205E+02 -.120E+03 -.712E+03 0.371E+01 0.230E+02 0.419E+01 -.713E-04 -.115E-03 0.222E-03
0.629E+02 -.585E+01 -.958E+02 -.779E+02 0.208E+01 0.801E+02 0.145E+02 0.316E+01 0.171E+02 0.150E-02 0.328E-03 -.866E-05
0.167E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.636E+03 0.173E+01 -.212E+02 -.461E+01 -.776E-04 -.138E-03 0.583E-04
0.460E+02 -.783E+02 -.324E+03 -.514E+02 0.940E+02 0.339E+03 0.534E+01 -.156E+02 -.156E+02 -.556E-03 0.726E-03 0.126E-02
-.216E+02 0.971E+02 0.159E+03 0.284E+02 -.119E+03 -.150E+03 -.677E+01 0.216E+02 -.918E+01 0.805E-04 -.273E-03 -.861E-03
0.766E+02 0.882E+02 -.860E+03 -.797E+02 -.720E+02 0.890E+03 0.316E+01 -.163E+02 -.305E+02 -.101E-02 -.227E-03 0.321E-02
-.256E+02 -.456E+02 0.303E+03 0.322E+02 0.588E+02 -.314E+03 -.657E+01 -.132E+02 0.105E+02 -.302E-03 -.389E-03 -.601E-03
-.609E+02 0.118E+03 -.933E+03 0.649E+02 -.125E+03 0.956E+03 -.413E+01 0.723E+01 -.222E+02 -.135E-02 0.101E-02 0.367E-02
0.894E+02 -.471E+02 0.892E+03 -.116E+03 0.426E+02 -.912E+03 0.262E+02 0.447E+01 0.203E+02 0.981E-04 -.235E-03 -.122E-03
0.724E+02 -.440E+02 -.688E+02 -.879E+02 0.531E+02 0.781E+02 0.152E+02 -.899E+01 -.979E+01 -.872E-03 0.591E-03 -.581E-03
0.103E+03 -.238E+00 0.456E+03 -.127E+03 -.123E+01 -.455E+03 0.241E+02 0.154E+01 -.616E+00 0.111E-03 0.198E-03 -.142E-03
-.773E+02 -.264E+01 -.427E+03 0.961E+02 -.109E+02 0.414E+03 -.188E+02 0.135E+02 0.128E+02 0.768E-03 0.267E-03 0.260E-02
-.462E+02 0.852E+02 0.861E+03 0.404E+02 -.114E+03 -.845E+03 0.584E+01 0.288E+02 -.161E+02 -.849E-04 0.283E-03 -.370E-03
-.511E+02 -.409E+02 0.603E+02 0.657E+02 0.515E+02 -.711E+02 -.146E+02 -.105E+02 0.108E+02 -.336E-03 0.458E-03 -.345E-03
-.892E+02 0.379E+01 0.447E+03 0.111E+03 -.551E+01 -.447E+03 -.219E+02 0.166E+01 -.381E+00 0.492E-04 -.177E-04 -.495E-04
-.678E+02 0.725E+02 -.702E+03 0.880E+02 -.812E+02 0.719E+03 -.202E+02 0.875E+01 -.173E+02 0.930E-03 -.104E-02 0.248E-02
0.101E+02 0.949E+02 0.694E+03 -.123E+02 -.118E+03 -.696E+03 0.226E+01 0.232E+02 0.228E+01 -.780E-04 0.259E-03 0.294E-03
0.438E+02 0.267E+02 -.141E+03 -.549E+02 -.305E+02 0.124E+03 0.115E+02 0.393E+01 0.170E+02 0.742E-03 -.307E-03 0.314E-03
0.182E+02 -.984E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.160E+01 -.211E+02 -.395E+01 -.101E-03 0.932E-04 0.539E-04
0.591E+02 0.565E+01 -.400E+03 -.710E+02 -.336E+01 0.417E+03 0.117E+02 -.229E+01 -.170E+02 -.523E-03 -.470E-03 0.855E-03
-.357E+02 0.772E+02 0.131E+03 0.451E+02 -.963E+02 -.118E+03 -.934E+01 0.192E+02 -.134E+02 0.247E-03 0.441E-03 -.101E-02
-.411E+02 -.393E+02 0.345E+03 0.519E+02 0.497E+02 -.361E+03 -.109E+02 -.104E+02 0.158E+02 -.261E-03 0.286E-03 -.527E-03
-.115E+03 -.744E+02 -.918E+03 0.127E+03 0.828E+02 0.940E+03 -.124E+02 -.852E+01 -.221E+02 -.207E-02 -.182E-03 0.426E-02
0.689E+02 -.476E+02 0.909E+03 -.903E+02 0.409E+02 -.934E+03 0.214E+02 0.663E+01 0.247E+02 0.550E-04 -.202E-04 -.210E-03
0.537E+02 -.188E+02 -.118E+03 -.668E+02 0.326E+02 0.133E+03 0.132E+02 -.138E+02 -.146E+02 0.866E-03 -.530E-03 -.334E-03
0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.120E+02 -.379E-05 -.172E-03 0.560E-04
-.156E+02 0.111E+03 -.344E+03 0.562E+01 -.126E+03 0.325E+03 0.992E+01 0.150E+02 0.189E+02 0.103E-03 -.190E-03 0.232E-02
-.574E+02 0.824E+02 0.856E+03 0.541E+02 -.111E+03 -.839E+03 0.330E+01 0.289E+02 -.168E+02 0.232E-03 -.232E-03 -.527E-03
-.777E+02 -.456E+02 0.116E+03 0.958E+02 0.570E+02 -.129E+03 -.180E+02 -.115E+02 0.134E+02 0.264E-03 -.184E-03 -.355E-03
-.327E+02 0.437E+02 0.344E+03 0.398E+02 -.562E+02 -.329E+03 -.714E+01 0.123E+02 -.158E+02 -.197E-03 -.513E-04 -.278E-03
-.669E+02 -.104E+03 -.489E+03 0.762E+02 0.128E+03 0.483E+03 -.938E+01 -.240E+02 0.575E+01 -.137E-02 0.535E-03 0.364E-02
-.586E-01 0.701E+02 0.696E+03 0.482E+00 -.869E+02 -.700E+03 -.344E+00 0.168E+02 0.349E+01 0.500E-04 -.181E-03 0.545E-04
0.674E+01 0.612E+02 -.126E+03 -.109E+02 -.770E+02 0.112E+03 0.534E+01 0.155E+02 0.122E+02 -.147E-02 -.172E-03 0.919E-03
0.553E+01 -.823E+02 0.643E+03 -.835E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.506E+01 0.692E-04 -.187E-03 0.246E-03
-.542E+01 -.145E+03 -.322E+03 -.180E+01 0.166E+03 0.336E+03 0.716E+01 -.210E+02 -.137E+02 0.545E-03 0.386E-03 0.163E-02
-.309E+02 0.589E+02 0.147E+03 0.361E+02 -.740E+02 -.135E+03 -.524E+01 0.152E+02 -.120E+02 -.992E-04 -.237E-03 -.302E-03
0.175E+02 0.209E+03 -.898E+03 -.256E+02 -.233E+03 0.912E+03 0.802E+01 0.242E+02 -.138E+02 0.767E-03 0.162E-03 0.344E-02
-.145E+02 -.618E+02 0.290E+03 0.179E+02 0.781E+02 -.299E+03 -.336E+01 -.163E+02 0.886E+01 0.305E-03 -.276E-03 -.516E-03
0.761E+02 0.123E+03 -.992E+03 -.881E+02 -.127E+03 0.102E+04 0.120E+02 0.386E+01 -.282E+02 0.143E-02 0.533E-03 0.394E-02
0.710E+02 -.472E+02 0.905E+03 -.931E+02 0.414E+02 -.928E+03 0.222E+02 0.591E+01 0.238E+02 0.628E-04 -.338E-03 -.177E-04
0.453E+02 -.576E+02 -.112E+03 -.565E+02 0.698E+02 0.127E+03 0.110E+02 -.121E+02 -.155E+02 0.754E-03 0.482E-03 -.103E-03
0.623E+02 0.448E+02 0.564E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.120E+02 0.139E+02 -.208E-04 0.181E-03 0.166E-03
-.694E+01 0.414E+01 -.491E+03 0.969E+01 -.187E+02 0.481E+03 -.302E+01 0.146E+02 0.102E+02 -.674E-03 -.316E-03 0.307E-02
-.549E+02 0.820E+02 0.856E+03 0.505E+02 -.111E+03 -.840E+03 0.438E+01 0.289E+02 -.167E+02 0.210E-03 0.252E-03 -.314E-03
-.603E+02 -.362E+02 0.812E+02 0.754E+02 0.482E+02 -.941E+02 -.151E+02 -.119E+02 0.128E+02 0.278E-03 0.148E-03 0.188E-04
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.125E-03 0.721E-04 -.112E-03
-.107E+03 0.590E+02 -.646E+03 0.126E+03 -.665E+02 0.653E+03 -.191E+02 0.750E+01 -.747E+01 -.103E-02 -.530E-03 0.234E-02
0.444E+01 0.491E+02 0.702E+03 -.450E+01 -.641E+02 -.705E+03 0.150E+00 0.150E+02 0.370E+01 0.513E-04 0.260E-03 0.709E-04
0.459E+02 0.635E+02 -.179E+03 -.597E+02 -.770E+02 0.164E+03 0.131E+02 0.137E+02 0.174E+02 -.763E-03 0.773E-04 0.832E-03
0.121E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.408E+01 0.969E-04 0.105E-03 0.229E-03
0.258E+02 0.168E+02 -.388E+03 -.359E+02 -.103E+02 0.400E+03 0.999E+01 -.656E+01 -.121E+02 0.591E-03 -.365E-03 0.132E-02
-.360E+02 0.230E+02 0.127E+03 0.457E+02 -.304E+02 -.113E+03 -.973E+01 0.741E+01 -.146E+02 -.265E-03 0.328E-03 -.346E-03
0.479E+02 -.108E+03 -.632E+03 -.645E+02 0.107E+03 0.611E+03 0.171E+02 0.154E+01 0.208E+02 0.825E-03 -.260E-03 0.489E-02
-.233E+02 -.526E+02 0.302E+03 0.289E+02 0.657E+02 -.313E+03 -.567E+01 -.131E+02 0.112E+02 0.254E-03 0.231E-03 -.289E-03
0.591E+02 -.139E+03 -.825E+03 -.359E+02 0.127E+03 0.822E+03 -.236E+02 0.122E+02 0.291E+01 0.144E-02 -.229E-03 0.434E-02
0.575E+02 0.107E+03 -.908E+03 -.623E+02 -.111E+03 0.920E+03 0.436E+01 0.296E+01 -.125E+02 0.203E-02 0.164E-02 0.443E-02
0.500E+01 -.645E+01 -.497E+03 -.260E+02 0.291E+02 0.490E+03 0.211E+02 -.225E+02 0.703E+01 0.189E-02 0.512E-03 0.344E-02
-.861E+02 -.171E+03 -.942E+03 0.115E+03 0.165E+03 0.968E+03 -.287E+02 0.655E+01 -.257E+02 -.125E-02 -.162E-02 0.278E-02
-.102E+03 0.914E+01 -.923E+03 0.124E+03 0.216E+02 0.933E+03 -.221E+02 -.307E+02 -.103E+02 -.119E-02 0.102E-02 0.426E-02
0.876E+02 -.148E+03 -.689E+03 -.101E+03 0.171E+03 0.662E+03 0.132E+02 -.228E+02 0.267E+02 -.478E-03 -.242E-04 0.355E-02
-.109E+03 0.919E+02 -.916E+03 0.988E+02 -.123E+03 0.934E+03 0.114E+02 0.303E+02 -.172E+02 0.313E-03 0.953E-03 0.977E-03
0.142E+03 -.130E+03 -.854E+03 -.168E+03 0.145E+03 0.836E+03 0.263E+02 -.149E+02 0.170E+02 0.176E-02 -.104E-02 0.124E-02
-.121E+02 -.495E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.172E-04 -.435E-04 -.881E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.140E-04 -.412E-04 -.188E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.214E-04 -.271E-04 -.411E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.147E-04 0.669E-04 -.161E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.730E-05 -.318E-04 -.672E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.550E-04 -.344E-04 -.222E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.209E-05 -.362E-04 -.315E-04
-.418E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.575E-04 0.537E-04 -.193E-03
-.297E+02 0.390E+02 -.278E+02 0.349E+02 -.421E+02 0.235E+02 -.535E+01 0.314E+01 0.451E+01 0.276E-03 -.389E-04 0.376E-03
0.452E+02 0.539E+02 -.951E+02 -.509E+02 -.584E+02 0.917E+02 0.573E+01 0.459E+01 0.337E+01 -.221E-03 -.793E-04 0.468E-03
0.475E+02 -.762E+02 -.145E+03 -.524E+02 0.827E+02 0.145E+03 0.497E+01 -.653E+01 0.532E+00 -.552E-04 -.267E-03 0.444E-03
-.250E+02 0.749E+02 -.161E+03 0.273E+02 -.826E+02 0.161E+03 -.233E+01 0.775E+01 -.371E+00 -.167E-03 0.216E-03 0.686E-03
0.273E+02 -.404E+01 -.197E+03 -.316E+02 0.153E+01 0.204E+03 0.421E+01 0.255E+01 -.653E+01 -.135E-03 -.222E-04 0.595E-03
-.850E+02 -.441E+02 -.155E+03 0.924E+02 0.489E+02 0.156E+03 -.716E+01 -.459E+01 -.872E+00 -.435E-03 -.220E-03 0.470E-04
-.697E+01 -.112E+02 -.196E+03 0.971E+01 0.107E+02 0.205E+03 -.226E+01 0.278E+00 -.827E+01 0.322E-03 -.228E-03 -.391E-03
0.472E+02 -.678E+02 -.198E+03 -.489E+02 0.706E+02 0.203E+03 0.204E+01 -.353E+01 -.619E+01 0.261E-03 -.176E-03 0.664E-03
-----------------------------------------------------------------------------------------------
-.910E+02 -.832E+02 0.427E+02 0.838E-12 0.156E-12 0.824E-12 0.910E+02 0.832E+02 -.428E+02 0.478E-02 0.121E-02 0.916E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 0.006467 0.110252 0.190372
3.59852 1.21201 7.19910 -0.070648 -0.054975 0.043682
2.95949 0.86540 14.26776 0.121889 0.191285 0.152474
0.93550 3.87752 3.50982 -0.001865 -0.037393 0.076418
0.86725 3.72603 10.84013 0.164221 0.435793 -0.198298
3.38170 3.61775 5.35951 -0.005056 0.014551 0.021082
3.34506 3.41703 12.60604 -0.134388 -0.250593 -0.305341
1.21249 6.15458 8.95201 -0.097613 -0.210945 0.298957
3.65594 6.08705 7.18763 -0.021296 0.006641 0.144704
3.11314 5.81868 14.42352 0.248265 0.041318 0.321876
1.06302 8.73520 3.43736 0.002640 -0.000809 0.070739
0.81718 8.54004 10.86348 0.344840 -0.139163 0.066705
3.46113 8.49872 5.35635 -0.012293 -0.034481 0.019388
3.33062 8.18882 12.62420 0.010610 0.107486 0.117037
6.04509 1.69179 9.06343 0.020726 -0.035097 -0.103529
8.42924 0.96791 7.22369 0.073779 -0.020633 0.003720
7.91733 1.18874 14.45193 -0.151718 0.113263 0.177044
5.77098 3.59982 3.48316 0.047678 -0.013157 0.098411
5.80366 4.14238 10.80307 -0.291730 0.795171 -0.143899
8.20936 3.39079 5.37960 0.030061 0.032324 0.020726
8.12614 3.44475 12.55946 0.099051 -0.026509 0.139649
6.11699 6.61877 9.02632 -0.063564 -0.060888 0.201941
8.49158 5.89577 7.15046 0.051307 0.032203 0.116466
7.88824 6.38112 15.28786 0.476023 0.241625 0.154866
5.84218 8.47711 3.46119 0.041209 0.002555 0.105772
5.70641 9.01642 10.85556 0.376968 -0.650202 0.644343
8.30775 8.28976 5.30811 0.000375 0.010233 0.001383
8.15405 8.34084 12.77074 0.020733 -0.163305 0.208940
9.39753 3.77994 15.24620 -0.045625 0.051728 0.067287
5.28962 2.17687 15.29409 -0.098456 -0.220931 -0.223637
5.77208 4.93547 16.81991 -0.584009 0.321167 1.259876
0.65333 0.17188 2.42458 -0.010910 -0.007232 -0.019919
0.74994 0.30361 10.27605 -0.118812 0.003459 -0.097919
2.89341 2.36961 6.29161 0.000692 0.034781 -0.016376
2.96166 1.84101 12.94792 0.008720 -0.012493 0.135199
1.46045 2.64167 2.52413 0.009675 0.027382 -0.028495
1.47769 2.71859 9.72552 -0.036471 -0.173023 -0.136122
4.03057 4.79419 6.27937 0.019807 -0.098345 -0.055294
3.47447 4.30782 13.97455 -0.026033 -0.080944 -0.088820
4.48867 3.03385 4.31613 0.046869 -0.019414 -0.041801
4.32554 3.67707 11.26406 -0.445925 -0.605111 1.446012
2.12600 4.26732 4.55778 -0.059857 0.022619 -0.032107
1.89788 3.96501 12.04746 -0.070061 0.042997 -0.091879
2.56083 0.70821 8.35057 0.049718 -0.008677 -0.067701
1.47105 0.70934 14.92864 0.049964 -0.030023 -0.065323
0.09234 1.43359 7.87808 -0.055581 0.017011 -0.080452
8.73459 2.25151 15.41890 -0.066257 -0.036675 -0.024280
0.45069 5.09392 2.57366 -0.007520 0.002730 -0.013489
0.64666 5.15975 10.10701 -0.240009 0.162652 -0.445173
2.96019 7.25541 6.28748 -0.016549 0.073567 -0.058462
3.67280 6.71522 13.18104 -0.022184 -0.042485 -0.152887
1.57142 7.45479 2.50207 0.006611 -0.017573 -0.024493
1.35941 7.60751 9.65855 -0.029881 0.098647 -0.010713
4.06550 9.69238 6.28906 0.021771 -0.056427 -0.030178
3.64128 9.19425 13.86184 -0.022274 0.070116 -0.008646
4.59993 7.91068 4.35144 0.038381 0.002197 -0.026323
4.24174 8.50351 11.33393 0.423511 0.150433 -0.455754
2.23129 9.13437 4.50555 -0.045259 0.023278 -0.026215
1.78566 8.43415 12.17502 -0.191265 0.004927 -0.124746
2.65578 5.64968 8.40041 0.073059 0.026922 -0.112910
0.23574 6.28246 7.66394 -0.032717 0.059387 -0.116175
9.02511 5.27641 15.89312 -0.403330 -0.088064 -0.094733
5.39286 9.64919 2.45196 0.007797 -0.011745 -0.029756
5.56414 0.80571 10.34677 0.093486 -0.050256 0.199195
7.92117 1.92295 6.01240 -0.028318 0.047680 -0.009855
7.62961 1.95148 13.02451 -0.040047 0.055653 -0.024075
6.29447 2.33133 2.54012 -0.011850 0.010319 -0.025277
6.37552 3.18754 9.61375 0.081215 -0.082862 0.125195
8.52188 4.35878 6.64657 -0.009110 -0.113070 -0.085184
8.94875 4.18289 13.73109 -0.105031 -0.016497 -0.110473
9.45771 3.23266 4.35854 0.080546 -0.023956 -0.051022
9.17844 3.20512 11.41567 1.214236 -0.305106 -1.870537
6.93539 3.97313 4.56129 -0.071514 0.017688 -0.037851
6.84118 4.25513 12.05366 -0.066158 0.056182 -0.012534
7.34988 0.97375 8.43341 -0.063842 0.017655 0.025489
6.49277 0.97238 15.26400 -0.048905 0.506976 0.144170
4.90850 1.83569 7.92020 0.041218 0.005516 0.027888
3.84928 1.44737 15.52761 -0.047395 0.102552 -0.015919
5.35614 4.78866 2.48025 -0.008131 0.013242 -0.052318
5.68422 5.66589 10.26642 -0.165973 0.090170 -0.373996
8.00619 6.80270 5.89388 -0.031998 0.059721 -0.047110
8.08707 6.99105 13.74149 -0.278846 0.042135 0.004383
6.33458 7.19421 2.52223 0.007849 0.002056 -0.027074
6.27448 8.11851 9.63065 -0.005829 0.090828 -0.110771
8.62408 9.22829 6.60010 0.009380 -0.054257 -0.034462
8.63183 9.53701 13.90584 -0.110209 -0.059056 -0.000278
9.55504 8.15649 4.28762 0.085610 -0.021676 -0.037129
9.08290 8.09782 11.38952 -0.764445 0.266046 1.786641
7.03777 8.88650 4.49301 -0.086345 0.046643 -0.056147
6.71789 8.84592 12.16476 -0.049304 -0.000104 -0.005725
7.51958 6.08489 8.43223 -0.000409 -0.014121 -0.058109
6.43772 5.65069 15.49951 0.546808 0.596093 -0.446140
5.02470 6.66391 7.83341 -0.025214 0.017449 -0.096529
3.93386 5.99125 15.85287 -0.447685 0.310771 0.238773
5.39802 3.41958 16.32558 -0.423994 -0.750265 -0.304172
5.28212 2.65132 13.70392 0.099686 0.173485 0.001596
8.09315 7.60239 16.37469 -0.119013 0.036137 -0.034663
1.17876 3.56402 15.75875 0.020503 0.039688 0.003572
1.58019 6.31444 14.63629 -0.149126 0.057052 0.032520
6.94239 4.54666 17.91586 0.709444 -0.382144 0.261674
4.79700 5.76437 17.96771 -0.251161 -0.163187 -1.026613
0.96103 1.11568 2.52083 0.002311 -0.016987 -0.003914
1.90207 2.92574 1.70741 0.006844 -0.015959 0.011078
0.89076 5.98822 2.57460 0.007484 0.002313 0.002373
2.00258 7.70348 1.66802 -0.001009 -0.010194 0.027756
5.72800 0.84158 2.53904 0.005448 -0.012478 -0.018882
6.67070 2.59686 1.68494 0.004098 -0.011231 0.013239
5.73064 5.71084 2.54542 0.014755 0.013279 0.001826
6.72419 7.44694 1.66909 0.009475 -0.016281 0.022109
5.98435 2.23556 13.14686 -0.162251 0.039159 0.219286
0.79031 0.15330 14.49658 0.053386 0.045832 0.033692
7.49204 8.36344 16.28439 0.060551 -0.039305 0.046803
1.43928 2.61868 15.79004 -0.013609 0.035111 -0.017465
1.09993 5.99342 15.42286 -0.104486 0.037141 -0.013881
7.73773 5.08273 17.99681 0.285440 0.203541 -0.033492
5.07293 5.71890 18.88923 0.490428 -0.269500 0.172409
3.62310 6.48461 16.67212 0.346744 -0.733008 -1.113294
-----------------------------------------------------------------------------------
total drift: -0.023844 -0.000328 0.061283
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1351524417 eV
energy without entropy= -846.1486159840 energy(sigma->0) = -846.13964029
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.629 0.979 0.496 2.105
4 0.627 0.982 0.503 2.113
5 0.622 0.991 0.525 2.137
6 0.619 0.975 0.509 2.103
7 0.604 0.917 0.463 1.984
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.985 0.500 2.114
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.116
13 0.619 0.975 0.508 2.102
14 0.627 1.000 0.529 2.157
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.470 2.035
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.519 2.130
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.616 0.923 0.448 1.987
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.518 2.116
28 0.598 0.887 0.428 1.914
29 0.623 0.953 0.471 2.047
30 0.618 0.948 0.471 2.037
31 0.605 0.916 0.456 1.977
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.976 0.006 4.217
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.237 2.996 0.006 4.239
40 1.235 2.990 0.006 4.230
41 1.235 2.972 0.005 4.212
42 1.234 2.991 0.005 4.230
43 1.236 3.002 0.006 4.243
44 1.235 2.991 0.006 4.232
45 1.239 2.968 0.010 4.217
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.238 2.993 0.006 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 3.006 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.233
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.242 2.942 0.006 4.190
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.997 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 3.001 0.005 4.239
70 1.242 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.242 2.937 0.006 4.185
77 1.231 3.005 0.005 4.241
78 1.241 2.969 0.007 4.218
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.228 2.959 0.004 4.191
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.947 0.005 4.186
87 1.229 3.009 0.004 4.242
88 1.238 2.958 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 3.007 0.005 4.244
92 1.240 2.974 0.006 4.221
93 1.231 3.007 0.005 4.242
94 1.237 2.965 0.008 4.210
95 1.226 2.999 0.004 4.229
96 1.244 2.978 0.010 4.232
97 1.245 2.950 0.011 4.205
98 1.245 2.957 0.011 4.213
99 1.244 2.964 0.011 4.219
100 1.242 2.970 0.011 4.223
101 1.244 2.944 0.010 4.198
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 0.146 0.006 0.000 0.152
111 0.147 0.006 0.000 0.153
112 0.152 0.006 0.000 0.158
113 0.147 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.156 0.006 0.000 0.162
116 0.157 0.006 0.000 0.163
117 0.138 0.005 0.000 0.144
--------------------------------------------------
tot 108.09 239.16 16.03 363.27
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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): 1064.039
User time (sec): 871.903
System time (sec): 192.136
Elapsed time (sec): 1064.293
Maximum memory used (kb): 946160.
Average memory used (kb): N/A
Minor page faults: 296267
Major page faults: 0
Voluntary context switches: 22505