./iterations/neb0_image07_iter39_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 08:35:32
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 0.090 0.610- 55 1.62 45 1.63 78 1.63 35 1.64
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.350 0.537- 39 1.63 43 1.64 35 1.66 41 1.67
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 0.596 0.615- 39 1.62 51 1.63 99 1.63 94 1.64
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 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.841 0.539- 51 1.61 57 1.61 59 1.63 55 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 0.811 0.123 0.617- 66 1.64 76 1.65 47 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 68 1.63 74 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 1.58 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 0.812 0.657 0.653- 92 1.64 97 1.64 82 1.66 62 1.68
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 1.67
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.855 0.545- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.963 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.541 0.224 0.652- 95 1.62 78 1.63 96 1.65 76 1.67
31 0.592 0.505 0.720- 95 1.66 101 1.68 92 1.68 100 1.68
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 0.356 0.441 0.596- 10 1.62 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.67
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.407 0.514- 5 1.60 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.152 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.376 0.689 0.562- 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 0.945 0.592- 3 1.62 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.183 0.865 0.520- 12 1.63 14 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.921 0.539 0.678- 29 1.66 24 1.68
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 0.782 0.201 0.556- 17 1.64 21 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 1.58 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 0.107 0.653- 17 1.65 30 1.67
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.394 0.150 0.663- 30 1.63 3 1.63
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 0.827 0.717 0.587- 28 1.65 24 1.66
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 0.883 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 1.69
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.907 0.519- 28 1.64 26 1.67
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.662 0.586 0.663- 24 1.64 31 1.68
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.612 0.675- 117 0.95 10 1.64
95 0.547 0.351 0.697- 30 1.62 31 1.66
96 0.542 0.275 0.585- 110 0.98 30 1.65
97 0.831 0.781 0.700- 112 0.97 24 1.64
98 0.121 0.367 0.673- 113 0.98 29 1.63
99 0.162 0.649 0.625- 114 0.98 10 1.63
100 0.717 0.465 0.766- 115 0.97 31 1.68
101 0.490 0.588 0.765- 116 0.94 31 1.68
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 0.613 0.229 0.562- 96 0.98
111 0.082 0.016 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.97
113 0.148 0.270 0.674- 98 0.98
114 0.111 0.616 0.659- 99 0.98
115 0.795 0.527 0.768- 100 0.97
116 0.523 0.586 0.803- 101 0.94
117 0.374 0.656 0.708- 94 0.95
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
0.304256430 0.089913740 0.609713480
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342645700 0.350297570 0.537281150
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.319078450 0.596064420 0.614812700
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341320340 0.841043630 0.538987190
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.810947500 0.123179100 0.617237110
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833776850 0.353551390 0.536208500
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.811913740 0.657247990 0.652950890
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836360370 0.854729150 0.545490900
0.963494230 0.388033980 0.650809920
0.540653620 0.224213180 0.651922430
0.592466510 0.505331850 0.719575280
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303585510 0.189100230 0.553190920
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.355780910 0.441002490 0.595620400
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194139690 0.407235170 0.513994150
0.262802610 0.072679470 0.356440280
0.151735080 0.072679670 0.637066340
0.009476160 0.147120430 0.336272340
0.896061320 0.231275940 0.658316470
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.376325730 0.689425180 0.562296170
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373603700 0.945198570 0.591748610
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182502070 0.865295590 0.519612260
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.920932740 0.539071150 0.678458540
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782416600 0.200580110 0.556193240
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918164480 0.429355540 0.586114790
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.702016090 0.436981880 0.514614000
0.754273190 0.099930330 0.359976310
0.665796340 0.106963520 0.652736870
0.503729170 0.188385610 0.338070050
0.393896730 0.149602300 0.662993140
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.826584110 0.717482730 0.586818010
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.883410360 0.978894860 0.594126100
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689298760 0.907489390 0.519457070
0.771688900 0.624455430 0.359925960
0.661585900 0.586330040 0.663202040
0.515654500 0.683876040 0.334365410
0.405085700 0.611623650 0.674731700
0.546841230 0.351114980 0.696690360
0.541733070 0.274898050 0.584783780
0.831078340 0.781489020 0.699545500
0.120531910 0.366676680 0.672732920
0.161806170 0.648535660 0.625309720
0.717330640 0.464938320 0.766355230
0.489748570 0.588159020 0.765460620
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
0.612736110 0.229067140 0.561928710
0.081503090 0.015955350 0.618858640
0.768953900 0.858748780 0.695322910
0.147517040 0.269641020 0.673934530
0.111373610 0.615576030 0.658556610
0.795290010 0.526792280 0.767610650
0.522529940 0.586243260 0.803090330
0.374393440 0.656215840 0.708284050
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
0.30425643 0.08991374 0.60971348
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34264570 0.35029757 0.53728115
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31907845 0.59606442 0.61481270
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34132034 0.84104363 0.53898719
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81094750 0.12317910 0.61723711
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83377685 0.35355139 0.53620850
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81191374 0.65724799 0.65295089
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83636037 0.85472915 0.54549090
0.96349423 0.38803398 0.65080992
0.54065362 0.22421318 0.65192243
0.59246651 0.50533185 0.71957528
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30358551 0.18910023 0.55319092
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35578091 0.44100249 0.59562040
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19413969 0.40723517 0.51399415
0.26280261 0.07267947 0.35644028
0.15173508 0.07267967 0.63706634
0.00947616 0.14712043 0.33627234
0.89606132 0.23127594 0.65831647
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37632573 0.68942518 0.56229617
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37360370 0.94519857 0.59174861
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18250207 0.86529559 0.51961226
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92093274 0.53907115 0.67845854
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78241660 0.20058011 0.55619324
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91816448 0.42935554 0.58611479
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70201609 0.43698188 0.51461400
0.75427319 0.09993033 0.35997631
0.66579634 0.10696352 0.65273687
0.50372917 0.18838561 0.33807005
0.39389673 0.14960230 0.66299314
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82658411 0.71748273 0.58681801
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88341036 0.97889486 0.59412610
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68929876 0.90748939 0.51945707
0.77168890 0.62445543 0.35992596
0.66158590 0.58633004 0.66320204
0.51565450 0.68387604 0.33436541
0.40508570 0.61162365 0.67473170
0.54684123 0.35111498 0.69669036
0.54173307 0.27489805 0.58478378
0.83107834 0.78148902 0.69954550
0.12053191 0.36667668 0.67273292
0.16180617 0.64853566 0.62530972
0.71733064 0.46493832 0.76635523
0.48974857 0.58815902 0.76546062
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
0.61273611 0.22906714 0.56192871
0.08150309 0.01595535 0.61885864
0.76895390 0.85874878 0.69532291
0.14751704 0.26964102 0.67393453
0.11137361 0.61557603 0.65855661
0.79529001 0.52679228 0.76761065
0.52252994 0.58624326 0.80309033
0.37439344 0.65621584 0.70828405
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.96477202 0.87614825 14.28417230
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33884935 3.41341162 12.58725085
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.10920252 5.80824245 14.40363520
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32593462 8.19539826 12.62721941
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.90213194 1.20029657 14.46043350
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12458843 3.44511788 12.56212115
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.91154729 6.40443473 15.29712451
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14976308 8.32875435 12.77958625
9.38859610 3.78112727 15.24696655
5.26830188 2.18480497 15.27303007
5.77318326 4.92411525 16.85797940
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95823436 1.84265315 12.95997985
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.46684304 4.29726938 13.95400413
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89175926 3.96822981 12.04169047
2.56083273 0.70821201 8.35056882
1.47855517 0.70821396 14.92498635
0.09233874 1.43358855 7.87808077
8.73150824 2.25362677 15.42282760
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.66703834 6.71797957 13.17329474
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64051401 9.21031733 13.86329708
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77835857 8.43171712 12.17330975
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.97386332 5.25288179 15.89470957
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62411772 1.95451678 13.03031724
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94688851 4.18377778 13.73130974
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84066943 4.25809127 12.05621212
7.34987933 0.97375311 8.43340980
6.48773259 1.04228677 15.29211051
4.90849823 1.83568967 7.92019695
3.83825578 1.45777268 15.53239113
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.05450007 6.99138132 13.74778456
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.60823324 9.53866476 13.91899615
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71674769 8.84286701 12.16967401
7.51958358 6.08489354 8.43223021
6.44670472 5.71338754 15.53728517
5.02470246 6.66390697 7.83340583
3.94728469 5.95985657 15.80739835
5.32859593 3.42137672 16.32183881
5.27882039 2.67869457 13.70012727
8.09829329 7.61507909 16.38872812
1.17450150 3.57301491 15.76057158
1.57669110 6.31953900 14.64955602
6.98989930 4.53050777 17.95392509
4.77226679 5.73120970 17.93296646
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
5.97069673 2.23210351 13.16468600
0.79419219 0.15547404 14.49842218
7.49293287 8.36792291 16.28980263
1.43745324 2.62746838 15.78872251
1.08526010 5.99836982 15.42845352
7.74956035 5.13323255 17.98333667
5.09169894 5.71254192 18.81454326
3.64820949 6.39437713 16.59345207
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4238380E+04 (-0.2386458E+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 = 46022.75298463
-Hartree energ DENC = -76127.12765429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.14582476
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02093706
eigenvalues EBANDS = -1930.43004534
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.38008909 eV
energy without entropy = 4238.40102615 energy(sigma->0) = 4238.38706811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) :-0.4663833E+04 (-0.4566242E+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 = 46022.75298463
-Hartree energ DENC = -76127.12765429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.14582476
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01364481
eigenvalues EBANDS = -6594.29774425
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.45302794 eV
energy without entropy = -425.46667275 energy(sigma->0) = -425.45757621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5171626E+03 (-0.5149075E+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 = 46022.75298463
-Hartree energ DENC = -76127.12765429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.14582476
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06570380
eigenvalues EBANDS = -7111.51237737
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.61560207 eV
energy without entropy = -942.68130587 energy(sigma->0) = -942.63750334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1240173E+02 (-0.1235444E+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 = 46022.75298463
-Hartree energ DENC = -76127.12765429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.14582476
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07038337
eigenvalues EBANDS = -7123.91878902
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.01733415 eV
energy without entropy = -955.08771752 energy(sigma->0) = -955.04079528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4084808E+00 (-0.4079384E+00)
number of electron 560.0000455 magnetization
augmentation part 51.9162876 magnetization
Broyden mixing:
rms(total) = 0.81207E+01 rms(broyden)= 0.81151E+01
rms(prec ) = 0.84331E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -76127.12765429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.14582476
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06866024
eigenvalues EBANDS = -7124.32554669
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.42581495 eV
energy without entropy = -955.49447519 energy(sigma->0) = -955.44870170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082096E+03 (-0.4710588E+02)
number of electron 560.0000393 magnetization
augmentation part 42.2770719 magnetization
Broyden mixing:
rms(total) = 0.37596E+01 rms(broyden)= 0.37573E+01
rms(prec ) = 0.37931E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1334
1.1334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -77448.98582872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.03142868
PAW double counting = 45865.10416805 -45468.49478564
entropy T*S EENTRO = 0.11431683
eigenvalues EBANDS = -5754.45565440
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21619958 eV
energy without entropy = -847.33051641 energy(sigma->0) = -847.25430519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4873955E+00 (-0.1502390E+01)
number of electron 560.0000390 magnetization
augmentation part 41.5850280 magnetization
Broyden mixing:
rms(total) = 0.14663E+01 rms(broyden)= 0.14660E+01
rms(prec ) = 0.14946E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
1.2804 1.2804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -77666.90093331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.19604872
PAW double counting = 65440.32008766 -65043.41426890
entropy T*S EENTRO = 0.01328387
eigenvalues EBANDS = -5547.41317771
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72880403 eV
energy without entropy = -846.74208791 energy(sigma->0) = -846.73323199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3497607E+00 (-0.1051248E+00)
number of electron 560.0000392 magnetization
augmentation part 41.7939368 magnetization
Broyden mixing:
rms(total) = 0.59084E+00 rms(broyden)= 0.59082E+00
rms(prec ) = 0.60899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5671
1.0942 1.0942 2.5128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -77771.57491468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.21057837
PAW double counting = 75596.47904385 -75199.59756579
entropy T*S EENTRO = 0.01254017
eigenvalues EBANDS = -5446.37888089
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37904334 eV
energy without entropy = -846.39158351 energy(sigma->0) = -846.38322339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.7585703E-01 (-0.4687613E-01)
number of electron 560.0000392 magnetization
augmentation part 41.7261057 magnetization
Broyden mixing:
rms(total) = 0.91499E-01 rms(broyden)= 0.91433E-01
rms(prec ) = 0.10471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4571
2.5174 1.2690 1.0075 1.0347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -77905.88125122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11877700
PAW double counting = 83346.06731199 -82949.75475919
entropy T*S EENTRO = 0.02338755
eigenvalues EBANDS = -5317.34680806
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30318631 eV
energy without entropy = -846.32657385 energy(sigma->0) = -846.31098216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.9638404E-02 (-0.5714525E-02)
number of electron 560.0000392 magnetization
augmentation part 41.6902313 magnetization
Broyden mixing:
rms(total) = 0.74845E-01 rms(broyden)= 0.74724E-01
rms(prec ) = 0.89609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3027
2.5319 1.4277 1.0086 1.0086 0.5367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -77930.50876444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56608144
PAW double counting = 82891.48236550 -82495.14829976
entropy T*S EENTRO = 0.03963117
eigenvalues EBANDS = -5293.19471743
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29354790 eV
energy without entropy = -846.33317907 energy(sigma->0) = -846.30675829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) : 0.9202878E-02 (-0.1576632E-02)
number of electron 560.0000390 magnetization
augmentation part 41.6957095 magnetization
Broyden mixing:
rms(total) = 0.86079E-01 rms(broyden)= 0.85637E-01
rms(prec ) = 0.99858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1751
2.5356 1.5742 1.0079 1.0079 0.6642 0.2606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -77942.67403239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67062686
PAW double counting = 82739.39266377 -82343.01092608
entropy T*S EENTRO = 0.06451388
eigenvalues EBANDS = -5281.19734667
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28434502 eV
energy without entropy = -846.34885890 energy(sigma->0) = -846.30584965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) : 0.1457262E-01 (-0.7788705E-03)
number of electron 560.0000390 magnetization
augmentation part 41.6956204 magnetization
Broyden mixing:
rms(total) = 0.69238E-01 rms(broyden)= 0.68985E-01
rms(prec ) = 0.89735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0414
2.5313 1.5736 1.0163 1.0163 0.4801 0.4801 0.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -77949.56242465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74490192
PAW double counting = 82601.96710085 -82205.55204536
entropy T*S EENTRO = 0.08552978
eigenvalues EBANDS = -5274.42299057
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26977240 eV
energy without entropy = -846.35530219 energy(sigma->0) = -846.29828233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.2149937E-02 (-0.3409081E-03)
number of electron 560.0000390 magnetization
augmentation part 41.6953208 magnetization
Broyden mixing:
rms(total) = 0.67949E-01 rms(broyden)= 0.67937E-01
rms(prec ) = 0.89150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9230
2.5328 1.5753 1.0171 1.0171 0.4266 0.4266 0.1944 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -77949.66181106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74632115
PAW double counting = 82600.93061739 -82204.51575148
entropy T*S EENTRO = 0.08863249
eigenvalues EBANDS = -5274.32578657
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26762247 eV
energy without entropy = -846.35625495 energy(sigma->0) = -846.29716663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.2152831E-02 (-0.9911414E-05)
number of electron 560.0000390 magnetization
augmentation part 41.6953351 magnetization
Broyden mixing:
rms(total) = 0.69244E-01 rms(broyden)= 0.69242E-01
rms(prec ) = 0.90619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0106
2.5340 0.8218 1.6267 1.0183 1.0183 0.6807 0.6807 0.4787 0.2363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -77949.68941092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74754634
PAW double counting = 82603.73739401 -82207.32150250
entropy T*S EENTRO = 0.09159841
eigenvalues EBANDS = -5274.30125059
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26546964 eV
energy without entropy = -846.35706805 energy(sigma->0) = -846.29600244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4074
total energy-change (2. order) :-0.9092945E-02 (-0.8696178E-04)
number of electron 560.0000390 magnetization
augmentation part 41.6943217 magnetization
Broyden mixing:
rms(total) = 0.45952E-01 rms(broyden)= 0.45782E-01
rms(prec ) = 0.61263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1080
2.5761 1.1748 1.9649 1.1116 1.1116 1.0039 0.7311 0.5851 0.5851 0.2361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -77952.42853543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77522554
PAW double counting = 82553.08152872 -82156.66360234
entropy T*S EENTRO = 0.06100409
eigenvalues EBANDS = -5271.57033877
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27456258 eV
energy without entropy = -846.33556668 energy(sigma->0) = -846.29489728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3579
total energy-change (2. order) :-0.1754617E-02 (-0.9372175E-03)
number of electron 560.0000391 magnetization
augmentation part 41.6982268 magnetization
Broyden mixing:
rms(total) = 0.43927E-01 rms(broyden)= 0.43795E-01
rms(prec ) = 0.53548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
2.6300 2.3793 1.2859 1.0631 1.0631 0.9673 0.9673 0.6170 0.6170 0.6548
0.2357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -77973.87757568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90364881
PAW double counting = 82308.89387461 -81912.39874478
entropy T*S EENTRO = 0.04651070
eigenvalues EBANDS = -5250.31418647
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27631720 eV
energy without entropy = -846.32282790 energy(sigma->0) = -846.29182076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) :-0.7347898E-02 (-0.1104822E-02)
number of electron 560.0000391 magnetization
augmentation part 41.6985490 magnetization
Broyden mixing:
rms(total) = 0.60093E-01 rms(broyden)= 0.60032E-01
rms(prec ) = 0.65986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0621
2.6156 2.3736 1.3178 1.0546 1.0546 0.9475 0.9475 0.6472 0.6472 0.5828
0.2358 0.3209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -77986.20095613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98256980
PAW double counting = 82201.46835135 -81804.94641861
entropy T*S EENTRO = 0.03407845
eigenvalues EBANDS = -5238.09144557
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28366510 eV
energy without entropy = -846.31774355 energy(sigma->0) = -846.29502458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.3183767E-02 (-0.9565926E-03)
number of electron 560.0000392 magnetization
augmentation part 41.6985703 magnetization
Broyden mixing:
rms(total) = 0.67848E-01 rms(broyden)= 0.67835E-01
rms(prec ) = 0.73698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0224
2.6397 2.3317 1.2973 1.0799 1.0799 0.8379 0.8379 0.7248 0.7248 0.6132
0.6132 0.2357 0.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -77987.59964720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99159076
PAW double counting = 82197.38352153 -81800.86435456
entropy T*S EENTRO = 0.02971450
eigenvalues EBANDS = -5236.69782950
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28684886 eV
energy without entropy = -846.31656337 energy(sigma->0) = -846.29675370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.2216310E-03 (-0.2736613E-03)
number of electron 560.0000392 magnetization
augmentation part 41.6994184 magnetization
Broyden mixing:
rms(total) = 0.63757E-01 rms(broyden)= 0.63756E-01
rms(prec ) = 0.69729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0392
2.6144 2.3724 1.1179 0.9335 1.0017 1.0017 1.0578 1.0578 0.7333 0.7333
0.5870 0.5870 0.5155 0.2357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -77988.05567234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99225774
PAW double counting = 82206.84443102 -81810.32225834
entropy T*S EENTRO = 0.03185174
eigenvalues EBANDS = -5236.24739267
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28662723 eV
energy without entropy = -846.31847898 energy(sigma->0) = -846.29724448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4191
total energy-change (2. order) : 0.2437402E-02 (-0.1867227E-03)
number of electron 560.0000391 magnetization
augmentation part 41.6991457 magnetization
Broyden mixing:
rms(total) = 0.59753E-01 rms(broyden)= 0.59714E-01
rms(prec ) = 0.66729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0821
2.6082 2.2971 1.2861 1.2861 1.3286 1.3286 1.0578 1.0578 0.8418 0.7164
0.5985 0.5985 0.2357 0.4950 0.4950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -77988.53176062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99542047
PAW double counting = 82210.34867189 -81813.82151673
entropy T*S EENTRO = 0.04055987
eigenvalues EBANDS = -5235.78572032
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28418983 eV
energy without entropy = -846.32474970 energy(sigma->0) = -846.29770979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3948
total energy-change (2. order) :-0.5811869E-02 (-0.5808066E-02)
number of electron 560.0000394 magnetization
augmentation part 41.7009701 magnetization
Broyden mixing:
rms(total) = 0.12063E+00 rms(broyden)= 0.12030E+00
rms(prec ) = 0.13463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0110
2.6078 2.3098 1.2319 1.2319 1.3284 1.3284 1.0605 1.0605 0.8498 0.7119
0.5990 0.5990 0.2357 0.4705 0.4705 0.0801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -77990.50536841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00604859
PAW double counting = 82251.07966846 -81854.54373503
entropy T*S EENTRO = 0.04289263
eigenvalues EBANDS = -5233.83966355
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29000170 eV
energy without entropy = -846.33289432 energy(sigma->0) = -846.30429924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.6234405E-02 (-0.3966970E-03)
number of electron 560.0000392 magnetization
augmentation part 41.6997432 magnetization
Broyden mixing:
rms(total) = 0.77376E-01 rms(broyden)= 0.77228E-01
rms(prec ) = 0.83754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0489
2.6528 2.3515 1.4951 1.4951 1.4686 1.4686 1.0684 1.0684 0.8923 0.6657
0.6480 0.6480 0.5430 0.5430 0.2357 0.2938 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -77991.53107707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00986723
PAW double counting = 82244.35550969 -81847.82026147
entropy T*S EENTRO = 0.04059016
eigenvalues EBANDS = -5232.80855145
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28376729 eV
energy without entropy = -846.32435745 energy(sigma->0) = -846.29729735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) :-0.1005238E-01 (-0.5597539E-03)
number of electron 560.0000395 magnetization
augmentation part 41.7009763 magnetization
Broyden mixing:
rms(total) = 0.14501E+00 rms(broyden)= 0.14479E+00
rms(prec ) = 0.16332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0161
2.6343 2.3389 1.3653 1.3653 1.5419 1.5419 1.0663 1.0663 0.8821 0.6641
0.6406 0.6406 0.5409 0.5409 0.2357 0.4616 0.4616 0.3007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -77990.13748073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01493997
PAW double counting = 82248.02291516 -81851.48355739
entropy T*S EENTRO = 0.04625354
eigenvalues EBANDS = -5234.22704584
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29381968 eV
energy without entropy = -846.34007322 energy(sigma->0) = -846.30923753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4776
total energy-change (2. order) :-0.1490147E-01 (-0.7301667E-03)
number of electron 560.0000395 magnetization
augmentation part 41.6989308 magnetization
Broyden mixing:
rms(total) = 0.16129E+00 rms(broyden)= 0.16127E+00
rms(prec ) = 0.18054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0121
2.6509 2.3799 1.4995 1.4995 1.4371 1.4371 1.0672 1.0672 0.8670 0.4826
0.4826 0.6610 0.6517 0.6517 0.5772 0.5772 0.5023 0.5023 0.2357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -77994.61321190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02705965
PAW double counting = 82251.41840188 -81854.88189877
entropy T*S EENTRO = 0.04216920
eigenvalues EBANDS = -5229.77139682
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30872114 eV
energy without entropy = -846.35089034 energy(sigma->0) = -846.32277754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) : 0.4204897E-02 (-0.3871283E-03)
number of electron 560.0000395 magnetization
augmentation part 41.7009051 magnetization
Broyden mixing:
rms(total) = 0.16354E+00 rms(broyden)= 0.16354E+00
rms(prec ) = 0.18291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9906
2.6212 2.3890 1.3620 1.3620 1.5124 1.5124 0.6359 0.6359 1.0656 1.0656
0.6279 0.6279 0.6978 0.6978 0.6663 0.6663 0.4834 0.4834 0.2357 0.4630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -77994.11845450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02787061
PAW double counting = 82252.09770281 -81855.56181105
entropy T*S EENTRO = 0.04261692
eigenvalues EBANDS = -5230.26259665
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30451625 eV
energy without entropy = -846.34713317 energy(sigma->0) = -846.31872189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) :-0.1992719E-01 (-0.7447417E-03)
number of electron 560.0000395 magnetization
augmentation part 41.7042439 magnetization
Broyden mixing:
rms(total) = 0.17703E+00 rms(broyden)= 0.17703E+00
rms(prec ) = 0.19681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0406
1.6888 1.6888 2.6247 2.5472 0.6830 0.6830 1.4102 1.4102 0.8828 0.8828
1.0869 1.0869 0.8235 0.8235 0.6223 0.6223 0.6275 0.5094 0.5094 0.2357
0.4026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -77996.26260739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00617406
PAW double counting = 82247.36708425 -81850.81385435
entropy T*S EENTRO = 0.04111935
eigenvalues EBANDS = -5228.13251497
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32444343 eV
energy without entropy = -846.36556278 energy(sigma->0) = -846.33814988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4686
total energy-change (2. order) : 0.2766370E-01 (-0.1004686E-02)
number of electron 560.0000395 magnetization
augmentation part 41.7026949 magnetization
Broyden mixing:
rms(total) = 0.14818E+00 rms(broyden)= 0.14817E+00
rms(prec ) = 0.16562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0766
2.3806 2.7801 2.5053 1.5557 1.4565 1.4565 0.7269 0.7269 1.0328 1.0328
1.0814 1.0814 0.8071 0.8071 0.6215 0.6215 0.7251 0.6833 0.5076 0.5076
0.2357 0.3518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -77997.58099062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02574921
PAW double counting = 82248.39090715 -81851.85422805
entropy T*S EENTRO = 0.04176735
eigenvalues EBANDS = -5226.79014039
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29677973 eV
energy without entropy = -846.33854708 energy(sigma->0) = -846.31070218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4020
total energy-change (2. order) : 0.2585648E-01 (-0.8360082E-02)
number of electron 560.0000390 magnetization
augmentation part 41.6935092 magnetization
Broyden mixing:
rms(total) = 0.64578E-01 rms(broyden)= 0.63283E-01
rms(prec ) = 0.74257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0503
2.3108 2.8044 2.4275 1.5670 1.5626 1.5626 0.7257 0.7257 1.0043 1.0043
1.0790 1.0790 0.8202 0.8202 0.7975 0.6260 0.6260 0.6513 0.5085 0.5085
0.2357 0.3556 0.3556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78003.12245461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07613717
PAW double counting = 82284.06339701 -81887.55337844
entropy T*S EENTRO = 0.05878066
eigenvalues EBANDS = -5221.26356064
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27092325 eV
energy without entropy = -846.32970391 energy(sigma->0) = -846.29051680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2994
total energy-change (2. order) :-0.3054417E-02 (-0.1733813E-02)
number of electron 560.0000391 magnetization
augmentation part 41.6962316 magnetization
Broyden mixing:
rms(total) = 0.34952E-01 rms(broyden)= 0.34631E-01
rms(prec ) = 0.40531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0204
2.3492 2.7124 2.4874 1.5628 1.5658 1.5658 0.7253 0.7253 1.0039 1.0039
1.0831 1.0831 0.7405 0.7405 0.6346 0.6346 0.6806 0.6806 0.5058 0.5058
0.2357 0.4620 0.4620 0.3396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78004.14051086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07464832
PAW double counting = 82301.16728948 -81904.64484313
entropy T*S EENTRO = 0.05306423
eigenvalues EBANDS = -5220.25378132
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27397767 eV
energy without entropy = -846.32704190 energy(sigma->0) = -846.29166574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.8886437E-03 (-0.2591905E-03)
number of electron 560.0000391 magnetization
augmentation part 41.6968201 magnetization
Broyden mixing:
rms(total) = 0.44006E-01 rms(broyden)= 0.43908E-01
rms(prec ) = 0.51276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0602
2.5259 2.8255 2.5357 1.5420 1.7465 0.7255 0.7255 1.0417 1.0417 0.9375
0.9375 1.1340 1.1340 1.0500 1.0500 0.8391 0.8391 0.6199 0.6199 0.6556
0.5092 0.5092 0.2357 0.3617 0.3617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78004.15237758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06887956
PAW double counting = 82301.22352413 -81904.69898937
entropy T*S EENTRO = 0.05419561
eigenvalues EBANDS = -5220.24025427
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27486631 eV
energy without entropy = -846.32906191 energy(sigma->0) = -846.29293151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3786
total energy-change (2. order) :-0.8867352E-03 (-0.3907733E-03)
number of electron 560.0000390 magnetization
augmentation part 41.6952115 magnetization
Broyden mixing:
rms(total) = 0.38286E-01 rms(broyden)= 0.38270E-01
rms(prec ) = 0.46474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0975
3.3326 2.6621 2.6343 1.5393 1.9504 1.1540 1.1540 0.7248 0.7248 1.1224
1.1224 1.0870 1.0870 1.0874 0.7998 0.7998 0.8405 0.8405 0.6197 0.6197
0.6374 0.5089 0.5089 0.2357 0.3705 0.3705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78010.12300559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09908390
PAW double counting = 82302.46964218 -81905.95040446
entropy T*S EENTRO = 0.05936395
eigenvalues EBANDS = -5214.30058863
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27575304 eV
energy without entropy = -846.33511699 energy(sigma->0) = -846.29554103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 4281
total energy-change (2. order) : 0.1173591E-01 ( 0.3962118E-03)
number of electron 560.0000389 magnetization
augmentation part 41.6952087 magnetization
Broyden mixing:
rms(total) = 0.76646E-01 rms(broyden)= 0.76482E-01
rms(prec ) = 0.92570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0591
3.3308 2.6746 2.6385 1.5388 1.9535 1.1574 1.1574 0.7247 0.7247 1.1250
1.1250 1.0868 1.0868 1.0898 0.7961 0.7961 0.8309 0.8309 0.6195 0.6195
0.6355 0.5089 0.5089 0.2357 0.3711 0.3711 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78015.79204988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12342640
PAW double counting = 82306.03377503 -81909.51389733
entropy T*S EENTRO = 0.10268243
eigenvalues EBANDS = -5208.68810940
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26401714 eV
energy without entropy = -846.36669956 energy(sigma->0) = -846.29824461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.3229875E-02 (-0.9815376E-03)
number of electron 560.0000389 magnetization
augmentation part 41.6923410 magnetization
Broyden mixing:
rms(total) = 0.72637E-01 rms(broyden)= 0.72628E-01
rms(prec ) = 0.88042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0249
3.3273 2.6716 2.6416 1.5389 1.9613 1.1568 1.1568 0.7248 0.7248 1.1284
1.1284 1.0874 1.0874 1.0914 0.7907 0.7907 0.8317 0.8317 0.6195 0.6195
0.6349 0.5089 0.5089 0.2357 0.3713 0.3713 0.0495 0.1059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78016.01267659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12689939
PAW double counting = 82306.59929085 -81910.08053667
entropy T*S EENTRO = 0.10697977
eigenvalues EBANDS = -5208.47089962
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26078726 eV
energy without entropy = -846.36776703 energy(sigma->0) = -846.29644718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3919728E-03 (-0.3623528E-04)
number of electron 560.0000389 magnetization
augmentation part 41.6924495 magnetization
Broyden mixing:
rms(total) = 0.73554E-01 rms(broyden)= 0.73554E-01
rms(prec ) = 0.89179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9999
2.6709 3.3257 2.6477 1.5388 1.9591 1.1576 1.1576 0.7248 0.7248 1.1357
1.1357 1.0805 1.0805 1.0889 0.7899 0.7899 0.8354 0.8354 0.6195 0.6195
0.6371 0.5089 0.5089 0.2357 0.3703 0.3703 0.1433 0.1526 0.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78016.06503187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12712719
PAW double counting = 82306.31195706 -81909.79300882
entropy T*S EENTRO = 0.10567527
eigenvalues EBANDS = -5208.41805369
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26117923 eV
energy without entropy = -846.36685450 energy(sigma->0) = -846.29640432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) :-0.1621105E-03 (-0.1830834E-05)
number of electron 560.0000389 magnetization
augmentation part 41.6924808 magnetization
Broyden mixing:
rms(total) = 0.73919E-01 rms(broyden)= 0.73919E-01
rms(prec ) = 0.89632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0069
3.4207 2.6931 2.6191 1.5371 1.9602 1.1829 1.1829 0.7249 0.7249 1.1369
1.1369 1.0742 1.0513 1.0513 0.8241 0.8241 0.8015 0.8015 0.6194 0.6194
0.6134 0.5093 0.5093 0.3689 0.4312 0.4312 0.2357 0.4370 0.3568 0.3274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78016.09900424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12721452
PAW double counting = 82305.77683817 -81909.25794870
entropy T*S EENTRO = 0.10525249
eigenvalues EBANDS = -5208.38384920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26134134 eV
energy without entropy = -846.36659383 energy(sigma->0) = -846.29642551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4290
total energy-change (2. order) :-0.1580814E-02 (-0.2305340E-04)
number of electron 560.0000389 magnetization
augmentation part 41.6922668 magnetization
Broyden mixing:
rms(total) = 0.73297E-01 rms(broyden)= 0.73295E-01
rms(prec ) = 0.89247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9997
3.5074 2.6566 2.6173 1.5414 1.9784 1.1454 1.1454 1.1469 1.1469 0.7244
0.7244 1.0624 1.0624 1.0450 0.5174 0.5174 0.8521 0.8521 0.8684 0.6191
0.6191 0.7204 0.5094 0.5094 0.5488 0.5488 0.2357 0.4336 0.4336 0.3505
0.3505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78016.80653441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13036856
PAW double counting = 82303.22816419 -81906.71110007
entropy T*S EENTRO = 0.10408000
eigenvalues EBANDS = -5207.67805603
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26292216 eV
energy without entropy = -846.36700215 energy(sigma->0) = -846.29761549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 4461
total energy-change (2. order) : 0.3444184E-02 ( 0.1925092E-04)
number of electron 560.0000389 magnetization
augmentation part 41.6926668 magnetization
Broyden mixing:
rms(total) = 0.66280E-01 rms(broyden)= 0.66275E-01
rms(prec ) = 0.80764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9988
3.5289 2.5879 2.6200 1.5538 1.9839 1.1193 1.1193 0.9380 0.7271 0.7271
1.1619 1.1619 0.5749 1.0822 1.0822 1.0309 0.8597 0.8597 0.8409 0.7571
0.6193 0.6193 0.5168 0.5168 0.6117 0.5093 0.5093 0.2357 0.3659 0.3659
0.3872 0.3872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78016.44727431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12788128
PAW double counting = 82307.01883472 -81910.49868851
entropy T*S EENTRO = 0.10771604
eigenvalues EBANDS = -5208.03810281
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25947798 eV
energy without entropy = -846.36719402 energy(sigma->0) = -846.29538332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.6595274E-03 (-0.6338890E-04)
number of electron 560.0000389 magnetization
augmentation part 41.6925599 magnetization
Broyden mixing:
rms(total) = 0.63591E-01 rms(broyden)= 0.63590E-01
rms(prec ) = 0.77780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9978
3.5748 2.5049 2.6211 1.6266 2.0231 1.3925 1.1084 1.1084 1.1822 1.1822
0.7257 0.7257 1.0890 1.0890 0.5263 1.0092 0.9641 0.8194 0.8194 0.5833
0.5833 0.6190 0.6190 0.6998 0.6066 0.5091 0.5091 0.2357 0.3726 0.3726
0.4254 0.3500 0.3500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78016.34340680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12718796
PAW double counting = 82308.05840886 -81911.53840738
entropy T*S EENTRO = 0.10670525
eigenvalues EBANDS = -5208.14078102
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26013750 eV
energy without entropy = -846.36684275 energy(sigma->0) = -846.29570592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) :-0.2843234E-03 (-0.1361019E-04)
number of electron 560.0000389 magnetization
augmentation part 41.6925660 magnetization
Broyden mixing:
rms(total) = 0.63362E-01 rms(broyden)= 0.63362E-01
rms(prec ) = 0.77567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9867
3.5734 2.6146 2.6228 1.5442 2.0192 1.1060 1.1060 0.9397 0.9397 0.7249
0.7249 1.1618 1.1618 1.1004 1.1004 1.0422 0.4929 0.9503 0.8159 0.8159
0.5887 0.5887 0.6191 0.6191 0.6987 0.6095 0.5089 0.5089 0.2357 0.4218
0.4218 0.4614 0.3547 0.3547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78016.31526727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12734510
PAW double counting = 82311.13048732 -81914.61107752
entropy T*S EENTRO = 0.10689241
eigenvalues EBANDS = -5208.16895749
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26042183 eV
energy without entropy = -846.36731424 energy(sigma->0) = -846.29605263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 4092
total energy-change (2. order) :-0.4630706E-04 (-0.9076678E-04)
number of electron 560.0000389 magnetization
augmentation part 41.6920607 magnetization
Broyden mixing:
rms(total) = 0.66053E-01 rms(broyden)= 0.66051E-01
rms(prec ) = 0.80916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0463
3.6134 2.8302 2.6109 2.0405 2.0405 1.5280 1.9834 0.7254 0.7254 1.0656
1.0656 1.1592 1.1592 1.0990 1.0990 0.5096 1.0579 0.9423 0.8091 0.8091
0.6615 0.6615 0.6186 0.6186 0.6713 0.5835 0.2357 0.5098 0.5098 0.4931
0.4931 0.4877 0.4877 0.3568 0.3568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78016.77070054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13282865
PAW double counting = 82310.26467132 -81913.74817103
entropy T*S EENTRO = 0.10776045
eigenvalues EBANDS = -5207.71701260
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26046813 eV
energy without entropy = -846.36822858 energy(sigma->0) = -846.29638828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 4236
total energy-change (2. order) :-0.2117523E-02 (-0.3070486E-03)
number of electron 560.0000389 magnetization
augmentation part 41.6912761 magnetization
Broyden mixing:
rms(total) = 0.66607E-01 rms(broyden)= 0.66604E-01
rms(prec ) = 0.80849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0504
2.8775 3.6166 2.3722 2.3722 2.5971 1.5270 1.9556 0.7254 0.7254 1.0540
1.0540 1.1768 1.1768 0.5102 1.1108 1.1108 1.0647 0.9749 0.6972 0.6972
0.8153 0.8153 0.6187 0.6187 0.6652 0.5957 0.5101 0.5101 0.5031 0.5031
0.2357 0.4457 0.4457 0.4236 0.3561 0.3561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78017.74960977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14404646
PAW double counting = 82304.54922245 -81908.03514102
entropy T*S EENTRO = 0.10259160
eigenvalues EBANDS = -5206.74385100
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26258566 eV
energy without entropy = -846.36517725 energy(sigma->0) = -846.29678286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2745335E-02 (-0.3081443E-03)
number of electron 560.0000390 magnetization
augmentation part 41.6900371 magnetization
Broyden mixing:
rms(total) = 0.66256E-01 rms(broyden)= 0.66251E-01
rms(prec ) = 0.79582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0504
3.6011 2.9158 2.6483 2.6483 2.6038 1.5264 1.9614 0.7254 0.7254 1.0467
1.0467 1.1856 1.1856 1.1136 1.1136 0.5104 1.0397 0.9837 0.7124 0.7124
0.7893 0.7893 0.6181 0.6181 0.6635 0.2357 0.5456 0.5101 0.5101 0.5163
0.5163 0.4886 0.4886 0.4280 0.4280 0.3566 0.3566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78018.36990834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15361784
PAW double counting = 82304.80514022 -81908.29544707
entropy T*S EENTRO = 0.09854321
eigenvalues EBANDS = -5206.12743247
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26533099 eV
energy without entropy = -846.36387420 energy(sigma->0) = -846.29817873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) :-0.1330813E-02 (-0.9669780E-04)
number of electron 560.0000390 magnetization
augmentation part 41.6890865 magnetization
Broyden mixing:
rms(total) = 0.65305E-01 rms(broyden)= 0.65301E-01
rms(prec ) = 0.77013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0339
3.6075 2.9196 2.6780 2.6780 2.6054 1.5263 1.9679 0.7254 0.7254 1.0493
1.0493 1.1723 1.1723 1.1097 1.1097 0.5104 1.0430 0.9769 0.6947 0.6947
0.8028 0.8028 0.6179 0.6179 0.6592 0.5110 0.5110 0.5074 0.5074 0.5180
0.5180 0.5124 0.2357 0.4694 0.4694 0.3571 0.3571 0.2963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78018.63145891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16301092
PAW double counting = 82306.90709214 -81910.40190737
entropy T*S EENTRO = 0.09646343
eigenvalues EBANDS = -5205.87001763
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26666180 eV
energy without entropy = -846.36312524 energy(sigma->0) = -846.29881628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1021444E-02 (-0.3980411E-04)
number of electron 560.0000390 magnetization
augmentation part 41.6891345 magnetization
Broyden mixing:
rms(total) = 0.68036E-01 rms(broyden)= 0.68034E-01
rms(prec ) = 0.80165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0192
3.6089 2.9275 2.7333 2.7333 2.6079 1.5262 1.9617 0.7254 0.7254 1.0497
1.0497 1.1696 1.1696 1.1136 1.1136 0.5105 1.0414 0.9733 0.6890 0.6890
0.7980 0.7980 0.5010 0.5010 0.6178 0.6178 0.6632 0.5122 0.5122 0.5111
0.5111 0.5380 0.5136 0.5136 0.2357 0.3567 0.3567 0.2866 0.2866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78018.62136071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16369993
PAW double counting = 82305.42392893 -81908.91865921
entropy T*S EENTRO = 0.09501086
eigenvalues EBANDS = -5205.88045866
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26768325 eV
energy without entropy = -846.36269410 energy(sigma->0) = -846.29935353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.3925384E-03 (-0.1381051E-04)
number of electron 560.0000390 magnetization
augmentation part 41.6884633 magnetization
Broyden mixing:
rms(total) = 0.66526E-01 rms(broyden)= 0.66525E-01
rms(prec ) = 0.77515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0536
2.9590 3.6148 2.8427 2.8427 2.6116 1.5258 1.9597 1.1065 1.1065 0.7254
0.7254 1.0584 1.0584 1.1438 1.1438 0.5106 1.1169 1.1169 1.0708 0.9622
0.7052 0.7052 0.8008 0.8008 0.6196 0.6196 0.6578 0.5466 0.5466 0.5964
0.5964 0.5087 0.5087 0.4957 0.4957 0.2357 0.3937 0.3937 0.3569 0.3569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78018.74521204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16972366
PAW double counting = 82305.76090354 -81909.25842822
entropy T*S EENTRO = 0.09405538
eigenvalues EBANDS = -5205.75927373
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26807579 eV
energy without entropy = -846.36213117 energy(sigma->0) = -846.29942758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 4155
total energy-change (2. order) :-0.3717206E-02 (-0.1069879E-03)
number of electron 560.0000390 magnetization
augmentation part 41.6870128 magnetization
Broyden mixing:
rms(total) = 0.68073E-01 rms(broyden)= 0.68070E-01
rms(prec ) = 0.78103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0568
2.9653 3.6266 2.9024 2.9024 2.6171 1.5256 1.9174 1.4276 1.4276 0.7254
0.7254 1.0467 1.0467 1.1247 1.1247 1.1365 1.1365 1.1062 0.5106 0.9554
0.7115 0.7115 0.7784 0.7784 0.6174 0.6174 0.6631 0.5618 0.5618 0.5846
0.5846 0.5095 0.5095 0.5100 0.5100 0.2357 0.4825 0.3564 0.3564 0.3683
0.3683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78019.32510447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.17951491
PAW double counting = 82305.23375418 -81908.73587282
entropy T*S EENTRO = 0.09068322
eigenvalues EBANDS = -5205.18492362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27179299 eV
energy without entropy = -846.36247621 energy(sigma->0) = -846.30202073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.4572852E-03 (-0.6489066E-04)
number of electron 560.0000390 magnetization
augmentation part 41.6870372 magnetization
Broyden mixing:
rms(total) = 0.70271E-01 rms(broyden)= 0.70270E-01
rms(prec ) = 0.81347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0356
2.9152 3.6477 2.5901 2.5901 2.6191 1.5292 1.3821 1.9313 0.7254 0.7254
1.0692 1.0692 1.0649 1.0649 1.1175 1.1175 1.1456 1.1456 1.1015 0.5106
0.9626 0.6998 0.6998 0.7843 0.7843 0.6194 0.6194 0.5644 0.5644 0.6740
0.2357 0.5839 0.5566 0.5566 0.5102 0.5102 0.5087 0.5087 0.3564 0.3564
0.3891 0.3891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78019.11898011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.17903264
PAW double counting = 82303.40244378 -81906.90389177
entropy T*S EENTRO = 0.09188212
eigenvalues EBANDS = -5205.39197798
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27133571 eV
energy without entropy = -846.36321783 energy(sigma->0) = -846.30196308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) : 0.3379008E-02 (-0.1826847E-04)
number of electron 560.0000390 magnetization
augmentation part 41.6884529 magnetization
Broyden mixing:
rms(total) = 0.65423E-01 rms(broyden)= 0.65418E-01
rms(prec ) = 0.74893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0105
2.9253 3.6481 2.6235 2.6235 2.6188 1.5270 1.9346 1.1846 0.7254 0.7254
1.0598 1.0598 1.0687 1.0687 1.1183 1.1183 1.1442 1.1442 1.1037 0.5106
0.9613 0.6979 0.6979 0.7882 0.7882 0.0879 0.6196 0.6196 0.5632 0.5632
0.6730 0.2357 0.5839 0.5562 0.5562 0.5101 0.5101 0.5073 0.5073 0.3564
0.3564 0.3891 0.3891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78019.32192115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16816822
PAW double counting = 82302.96662596 -81906.46306841
entropy T*S EENTRO = 0.09634089
eigenvalues EBANDS = -5205.18425783
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26795670 eV
energy without entropy = -846.36429759 energy(sigma->0) = -846.30007033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.5412913E-03 (-0.2731054E-04)
number of electron 560.0000390 magnetization
augmentation part 41.6889426 magnetization
Broyden mixing:
rms(total) = 0.63962E-01 rms(broyden)= 0.63961E-01
rms(prec ) = 0.73403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0716
3.8209 3.0033 3.1888 3.1888 2.5980 1.5255 1.8069 1.8069 2.0071 0.7254
0.7254 0.8224 1.0284 1.0284 1.2373 1.1313 1.1313 1.1263 1.1263 0.5106
0.9607 0.7506 0.7506 0.6335 0.6335 0.6628 0.6628 0.6918 0.6918 0.5984
0.5984 0.6582 0.5397 0.5397 0.5120 0.5120 0.2357 0.4753 0.4753 0.5094
0.3565 0.3565 0.4020 0.4020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78019.37906335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16437314
PAW double counting = 82301.56201795 -81905.05648268
entropy T*S EENTRO = 0.09750698
eigenvalues EBANDS = -5205.12592306
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26741541 eV
energy without entropy = -846.36492239 energy(sigma->0) = -846.29991773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 4299
total energy-change (2. order) :-0.1061042E-01 (-0.4184285E-03)
number of electron 560.0000390 magnetization
augmentation part 41.6844615 magnetization
Broyden mixing:
rms(total) = 0.72225E-01 rms(broyden)= 0.72209E-01
rms(prec ) = 0.80473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1330
4.1213 4.1213 4.1397 2.4136 2.4136 1.6652 1.6652 2.3008 1.3328 1.3328
1.0328 1.0328 1.1732 1.1732 1.2807 0.3236 0.3236 0.9280 0.9280 1.0509
0.6651 0.6651 0.7347 0.7347 0.7703 0.7703 0.5725 0.5725 0.4343 0.4343
0.2707 0.2707 0.2506 0.5885 0.5885 0.4436 0.4436 0.5366 0.3817 0.4401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78022.23361920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.20236897
PAW double counting = 82305.49721778 -81909.00661094
entropy T*S EENTRO = 0.09047219
eigenvalues EBANDS = -5202.29801024
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27802582 eV
energy without entropy = -846.36849802 energy(sigma->0) = -846.30818322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 4065
total energy-change (2. order) :-0.1819341E-02 (-0.6010455E-02)
number of electron 560.0000392 magnetization
augmentation part 41.6888582 magnetization
Broyden mixing:
rms(total) = 0.11126E+00 rms(broyden)= 0.11085E+00
rms(prec ) = 0.12564E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1090
4.1169 4.1169 4.1785 2.3659 2.3659 1.6960 1.6960 2.3202 1.3721 1.3721
1.0369 1.0369 1.1552 1.1552 1.2732 0.3179 0.3179 0.9229 0.9229 1.0627
0.6632 0.6632 0.7316 0.7316 0.7797 0.7797 0.0633 0.5726 0.5726 0.4356
0.4356 0.6079 0.6079 0.2651 0.2651 0.2592 0.4408 0.4408 0.5354 0.3809
0.4359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78024.65081980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.17608977
PAW double counting = 82317.46187849 -81920.95654652
entropy T*S EENTRO = 0.10864068
eigenvalues EBANDS = -5199.88924340
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27984516 eV
energy without entropy = -846.38848584 energy(sigma->0) = -846.31605872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) : 0.6326809E-02 (-0.6122421E-03)
number of electron 560.0000391 magnetization
augmentation part 41.6872984 magnetization
Broyden mixing:
rms(total) = 0.91768E-01 rms(broyden)= 0.91757E-01
rms(prec ) = 0.10065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1061
4.1644 4.1644 4.2638 2.5327 2.5327 2.4183 1.6894 1.6894 1.2862 1.2862
1.0539 1.0539 1.1752 1.1752 1.2733 0.3278 0.3278 0.9286 0.9286 1.0469
0.6606 0.6606 0.7955 0.7955 0.7265 0.7265 0.5725 0.5725 0.2360 0.2360
0.4374 0.4374 0.6104 0.6104 0.2682 0.2682 0.2525 0.4472 0.4472 0.5305
0.3716 0.4723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78024.76727782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.18116391
PAW double counting = 82320.18656895 -81923.68444062
entropy T*S EENTRO = 0.10739315
eigenvalues EBANDS = -5199.76708155
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27351835 eV
energy without entropy = -846.38091151 energy(sigma->0) = -846.30931607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1872865E-02 (-0.2531699E-03)
number of electron 560.0000391 magnetization
augmentation part 41.6893946 magnetization
Broyden mixing:
rms(total) = 0.91277E-01 rms(broyden)= 0.91272E-01
rms(prec ) = 0.10155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1084
4.2099 4.2099 4.6518 2.4686 2.4686 2.4716 1.5773 1.5773 1.3626 1.3626
1.0581 1.0581 1.1708 1.1708 1.2813 0.3361 0.3361 0.9040 0.9040 1.0210
0.6510 0.6510 0.6767 0.6767 0.7987 0.7987 0.7087 0.7087 0.5871 0.5871
0.4084 0.4084 0.4673 0.4673 0.5516 0.5516 0.4518 0.4518 0.2829 0.2829
0.2355 0.2916 0.3630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78025.32430110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16925270
PAW double counting = 82326.90497587 -81930.39741288
entropy T*S EENTRO = 0.11077864
eigenvalues EBANDS = -5199.20509433
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27164549 eV
energy without entropy = -846.38242413 energy(sigma->0) = -846.30857170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 3723
total energy-change (2. order) : 0.3746884E-02 (-0.5804915E-03)
number of electron 560.0000391 magnetization
augmentation part 41.6890481 magnetization
Broyden mixing:
rms(total) = 0.66566E-01 rms(broyden)= 0.66470E-01
rms(prec ) = 0.71602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1144
4.9507 4.3772 4.3772 2.4394 2.4394 2.5115 1.4251 1.4251 1.4081 1.4081
1.0472 1.0472 0.3738 0.3738 1.1289 1.1289 1.2709 1.1741 0.8152 0.8152
0.9543 0.9543 0.6704 0.6704 0.7591 0.7591 0.7960 0.7960 0.5782 0.5782
0.5851 0.5851 0.4134 0.4134 0.3366 0.3366 0.5338 0.4362 0.4362 0.2444
0.2673 0.2673 0.3623 0.3623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78025.71902890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16674838
PAW double counting = 82329.43748808 -81932.92902844
entropy T*S EENTRO = 0.10978336
eigenvalues EBANDS = -5198.80401669
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26789861 eV
energy without entropy = -846.37768196 energy(sigma->0) = -846.30449306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 4326
total energy-change (2. order) : 0.5288839E-02 (-0.8983690E-03)
number of electron 560.0000390 magnetization
augmentation part 41.6913372 magnetization
Broyden mixing:
rms(total) = 0.56159E-01 rms(broyden)= 0.56095E-01
rms(prec ) = 0.60795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1459
6.8417 4.5319 2.9263 2.9263 2.2563 2.2563 1.6743 1.6743 0.9903 0.9903
1.2318 1.2318 1.2137 1.2137 1.0843 1.0843 0.2384 0.2384 0.8371 0.8371
0.6921 0.6921 0.7947 0.7947 0.7145 0.6071 0.6071 0.4457 0.4457 0.0580
0.4893 0.4893 0.1649 0.2009 0.5022 0.3867 0.3867 0.3859 0.3859 0.3149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78026.26515789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14788286
PAW double counting = 82337.35018669 -81940.83343398
entropy T*S EENTRO = 0.11997886
eigenvalues EBANDS = -5198.25222191
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26260977 eV
energy without entropy = -846.38258863 energy(sigma->0) = -846.30260272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.9515090E-03 (-0.3063356E-03)
number of electron 560.0000390 magnetization
augmentation part 41.6913227 magnetization
Broyden mixing:
rms(total) = 0.55115E-01 rms(broyden)= 0.55059E-01
rms(prec ) = 0.62402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1273
6.9512 4.5390 3.0478 3.0478 2.2447 2.2447 1.7097 1.7097 0.9461 0.9461
1.1189 1.1189 1.1927 1.1927 1.2204 1.2204 0.2172 0.2172 0.7340 0.7340
0.8228 0.8228 0.8033 0.8033 0.6939 0.5953 0.5953 0.4219 0.4219 0.4893
0.4893 0.0260 0.1006 0.1006 0.2038 0.4147 0.4147 0.5038 0.4160 0.4160
0.3122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78026.32013721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14086787
PAW double counting = 82334.95199010 -81938.43247346
entropy T*S EENTRO = 0.11970644
eigenvalues EBANDS = -5198.19367063
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26356128 eV
energy without entropy = -846.38326771 energy(sigma->0) = -846.30346342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) : 0.3299965E-03 (-0.5525234E-04)
number of electron 560.0000390 magnetization
augmentation part 41.6914352 magnetization
Broyden mixing:
rms(total) = 0.54925E-01 rms(broyden)= 0.54924E-01
rms(prec ) = 0.62018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1001
6.9500 4.5389 2.9248 2.9248 2.2156 2.2156 1.6221 1.6221 1.0477 1.0477
1.2364 1.2364 1.1007 1.1007 1.2437 1.1780 0.3214 0.8532 0.8532 0.7317
0.7317 0.7683 0.7683 0.1501 0.1501 0.6990 0.4440 0.4440 0.5899 0.5899
0.0059 0.4502 0.4502 0.1314 0.1314 0.4350 0.4350 0.2047 0.5087 0.4203
0.4203 0.3127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78026.34092357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14018060
PAW double counting = 82334.88509748 -81938.36506957
entropy T*S EENTRO = 0.11991092
eigenvalues EBANDS = -5198.17258275
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26323128 eV
energy without entropy = -846.38314220 energy(sigma->0) = -846.30320159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.6640798E-04 (-0.9808838E-06)
number of electron 560.0000390 magnetization
augmentation part 41.6914332 magnetization
Broyden mixing:
rms(total) = 0.54774E-01 rms(broyden)= 0.54774E-01
rms(prec ) = 0.61859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0751
6.9351 4.5383 2.8556 2.8556 2.2125 2.2125 1.6965 1.6965 1.0133 1.0133
1.2607 1.2607 1.1925 1.1925 1.0853 1.0853 0.3269 0.8614 0.8614 0.7276
0.7276 0.7756 0.7756 0.7060 0.5933 0.5933 0.4388 0.4388 0.1966 0.1966
0.4473 0.4473 0.0005 0.0199 0.1449 0.1449 0.4350 0.4350 0.2054 0.4970
0.4690 0.3494 0.3101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78026.34468411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14019949
PAW double counting = 82334.75948196 -81938.23943544
entropy T*S EENTRO = 0.11989838
eigenvalues EBANDS = -5198.16878077
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26316487 eV
energy without entropy = -846.38306325 energy(sigma->0) = -846.30313100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1815
total energy-change (2. order) : 0.2016396E-04 (-0.2769178E-06)
number of electron 560.0000390 magnetization
augmentation part 41.6914359 magnetization
Broyden mixing:
rms(total) = 0.54792E-01 rms(broyden)= 0.54792E-01
rms(prec ) = 0.61893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0729
6.9017 4.5189 2.8843 2.8843 2.1996 2.1996 1.5531 1.5531 0.9773 0.9773
1.2692 1.2692 1.1663 1.1663 1.1976 1.1976 0.3543 0.3543 0.8624 0.8624
0.7233 0.7233 0.7724 0.7724 0.5019 0.5019 0.2802 0.2802 0.7060 0.6041
0.6041 0.0503 0.4401 0.4401 0.2276 0.2276 0.4496 0.4496 0.5273 0.4320
0.4320 0.1715 0.2314 0.3101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78026.34007916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14018763
PAW double counting = 82334.52926882 -81938.00912870
entropy T*S EENTRO = 0.11991913
eigenvalues EBANDS = -5198.17346804
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26314471 eV
energy without entropy = -846.38306384 energy(sigma->0) = -846.30311775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) : 0.2167608E-03 (-0.9352928E-06)
number of electron 560.0000390 magnetization
augmentation part 41.6914633 magnetization
Broyden mixing:
rms(total) = 0.53756E-01 rms(broyden)= 0.53754E-01
rms(prec ) = 0.60265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0055
5.8304 2.7629 2.7629 2.5610 1.5653 1.5653 1.7939 1.7939 1.7353 1.7353
1.3276 0.4093 0.4093 0.6316 0.6316 0.9165 0.9165 0.9119 0.9119 0.6882
0.6882 0.6763 0.6763 0.6564 0.6167 0.6167 0.3385 0.3385 0.5157 0.5157
0.0841 0.0841 0.0804 0.2799 0.2799 0.4318 0.4318 0.3558 0.3558 0.3359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78026.32437288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13970569
PAW double counting = 82335.52643282 -81939.00642760
entropy T*S EENTRO = 0.12031423
eigenvalues EBANDS = -5198.18873582
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26292795 eV
energy without entropy = -846.38324218 energy(sigma->0) = -846.30303269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.3058056E-02 (-0.1630173E-03)
number of electron 560.0000390 magnetization
augmentation part 41.6928576 magnetization
Broyden mixing:
rms(total) = 0.52898E-01 rms(broyden)= 0.52893E-01
rms(prec ) = 0.60466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0000
5.9780 2.6445 2.6445 2.5490 1.6505 1.6505 1.8173 1.8173 1.7420 1.7420
0.4592 0.4592 0.8457 0.8457 1.1985 1.1985 1.2335 0.1516 0.8544 0.8544
0.4617 0.4617 0.6953 0.6953 0.0127 0.2482 0.2482 0.6037 0.6037 0.6105
0.5951 0.5111 0.5111 0.4381 0.4381 0.1069 0.1472 0.3484 0.3484 0.2883
0.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78025.08776510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12038140
PAW double counting = 82332.05719936 -81935.53153416
entropy T*S EENTRO = 0.12425450
eigenvalues EBANDS = -5199.41256150
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25986989 eV
energy without entropy = -846.38412439 energy(sigma->0) = -846.30128806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.2360737E-03 (-0.6121329E-04)
number of electron 560.0000390 magnetization
augmentation part 41.6928976 magnetization
Broyden mixing:
rms(total) = 0.51267E-01 rms(broyden)= 0.51266E-01
rms(prec ) = 0.58690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9962
5.9516 2.6028 2.6028 2.5635 1.7139 1.7139 1.7551 1.7551 1.6926 1.6926
0.5046 1.2491 1.1946 1.1946 0.4968 0.4968 0.7292 0.7292 0.5322 0.5322
0.8613 0.8613 0.7233 0.7233 0.3661 0.3661 0.6001 0.6001 0.6101 0.6101
0.5569 0.5189 0.5189 0.4551 0.4551 0.0320 0.1609 0.1609 0.1293 0.1604
0.3339 0.3339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78025.26465539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12279528
PAW double counting = 82332.61345139 -81936.08801248
entropy T*S EENTRO = 0.12396811
eigenvalues EBANDS = -5199.23780849
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26010596 eV
energy without entropy = -846.38407408 energy(sigma->0) = -846.30142867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) :-0.1222506E-02 (-0.1444798E-04)
number of electron 560.0000390 magnetization
augmentation part 41.6924956 magnetization
Broyden mixing:
rms(total) = 0.55304E-01 rms(broyden)= 0.55299E-01
rms(prec ) = 0.64019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0275
6.3477 2.7843 2.7843 2.3767 1.9457 1.9457 1.8754 1.8754 1.8013 1.6336
0.5074 1.2354 1.2354 0.8578 0.8578 0.4642 0.4642 1.0019 1.0019 0.8970
0.8970 0.8191 0.8191 0.3866 0.3866 0.5145 0.5145 0.6056 0.6056 0.0175
0.2249 0.2249 0.4239 0.4239 0.6549 0.4508 0.4508 0.5598 0.4980 0.3857
0.1469 0.1469 0.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78025.44086211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12925852
PAW double counting = 82331.17820818 -81934.65359764
entropy T*S EENTRO = 0.12220148
eigenvalues EBANDS = -5199.06669252
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26132847 eV
energy without entropy = -846.38352995 energy(sigma->0) = -846.30206230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 4245
total energy-change (2. order) :-0.3330336E-02 (-0.7982228E-04)
number of electron 560.0000390 magnetization
augmentation part 41.6905187 magnetization
Broyden mixing:
rms(total) = 0.62696E-01 rms(broyden)= 0.62691E-01
rms(prec ) = 0.72549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0163
6.3334 2.8594 2.8594 2.2978 2.1660 2.1660 1.7714 1.7714 1.8335 0.6770
1.5378 0.6242 0.6242 1.1298 1.1298 0.9268 0.9268 1.0536 1.0536 0.7054
0.7054 0.8853 0.8853 0.3323 0.3323 0.0718 0.6294 0.6294 0.0464 0.2559
0.2559 0.4276 0.4276 0.1195 0.6519 0.4055 0.4055 0.5371 0.4683 0.4683
0.2421 0.2999 0.3944 0.3944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78026.74624165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14561665
PAW double counting = 82331.52307787 -81935.00187862
entropy T*S EENTRO = 0.11996901
eigenvalues EBANDS = -5197.77535768
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26465881 eV
energy without entropy = -846.38462782 energy(sigma->0) = -846.30464848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.3390097E-03 (-0.4371825E-04)
number of electron 560.0000390 magnetization
augmentation part 41.6907216 magnetization
Broyden mixing:
rms(total) = 0.63457E-01 rms(broyden)= 0.63456E-01
rms(prec ) = 0.73006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8624
2.2387 2.2387 1.4189 1.4189 1.5017 1.5017 1.8358 1.8358 1.6765 1.4263
1.4263 1.3826 0.7442 0.7442 0.9851 0.9851 0.4901 0.4901 0.8127 0.8127
0.8786 0.7116 0.7116 0.7625 0.7625 0.5126 0.5126 0.3112 0.3112 0.5450
0.5330 0.5330 0.0291 0.1111 0.1111 0.2057 0.2057 0.3168 0.3168 0.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78026.65970386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14508098
PAW double counting = 82331.61006354 -81935.08887999
entropy T*S EENTRO = 0.11994082
eigenvalues EBANDS = -5197.86097690
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26431980 eV
energy without entropy = -846.38426062 energy(sigma->0) = -846.30430007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) : 0.2896752E-02 (-0.1813225E-02)
number of electron 560.0000390 magnetization
augmentation part 41.6962808 magnetization
Broyden mixing:
rms(total) = 0.59840E-01 rms(broyden)= 0.59804E-01
rms(prec ) = 0.68594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8680
1.9269 1.9269 2.2974 2.2974 1.2557 1.2557 1.8513 1.8392 1.8392 1.4101
1.4101 1.4105 0.5174 0.5174 0.7348 0.7348 0.9970 0.9970 0.8170 0.8170
0.7440 0.7440 0.4445 0.4445 0.8219 0.7550 0.7550 0.5401 0.5401 0.5209
0.4577 0.1374 0.1374 0.3336 0.3336 0.2629 0.2629 0.1606 0.1606 0.0821
0.0969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78025.11345353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09955117
PAW double counting = 82339.98677611 -81943.44493329
entropy T*S EENTRO = 0.12200549
eigenvalues EBANDS = -5199.38152462
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26142304 eV
energy without entropy = -846.38342854 energy(sigma->0) = -846.30209154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) : 0.3278732E-03 (-0.1056309E-02)
number of electron 560.0000389 magnetization
augmentation part 41.6954967 magnetization
Broyden mixing:
rms(total) = 0.62734E-01 rms(broyden)= 0.62725E-01
rms(prec ) = 0.72902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8978
2.7485 1.8460 1.8460 2.2745 2.2745 1.3289 1.9565 1.6968 1.6968 1.4890
1.4890 1.4287 0.8235 0.8235 0.8545 0.8545 1.0159 1.0159 0.9282 0.9282
0.5052 0.5052 0.3625 0.3625 0.6292 0.6292 0.8248 0.7759 0.1145 0.5092
0.5092 0.4778 0.3800 0.3800 0.3485 0.2550 0.2550 0.1554 0.1554 0.0879
0.0879 0.0763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78025.90754877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11147180
PAW double counting = 82336.71124598 -81940.17341655
entropy T*S EENTRO = 0.12510972
eigenvalues EBANDS = -5198.59811296
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26109517 eV
energy without entropy = -846.38620489 energy(sigma->0) = -846.30279841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) : 0.9389247E-04 (-0.6151282E-04)
number of electron 560.0000389 magnetization
augmentation part 41.6951750 magnetization
Broyden mixing:
rms(total) = 0.62501E-01 rms(broyden)= 0.62500E-01
rms(prec ) = 0.72659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8832
2.8068 1.9043 1.9043 2.3843 2.3843 1.1790 1.9019 1.9019 1.8206 1.4297
1.3530 1.3530 0.7504 0.7504 0.9085 0.9085 1.0539 1.0539 0.4252 0.4252
0.8186 0.8186 0.4850 0.4850 0.8854 0.8027 0.6091 0.6091 0.1235 0.5266
0.5266 0.4801 0.3904 0.3904 0.3483 0.2510 0.2510 0.0030 0.1631 0.1631
0.0773 0.0773 0.0929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78025.90601334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11149095
PAW double counting = 82336.73977513 -81940.20192214
entropy T*S EENTRO = 0.12511962
eigenvalues EBANDS = -5198.59960712
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26100128 eV
energy without entropy = -846.38612090 energy(sigma->0) = -846.30270782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) :-0.5479390E-03 (-0.3412239E-05)
number of electron 560.0000389 magnetization
augmentation part 41.6949645 magnetization
Broyden mixing:
rms(total) = 0.65498E-01 rms(broyden)= 0.65497E-01
rms(prec ) = 0.76474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8864
2.7808 1.8261 1.8261 2.3263 2.3263 2.0411 2.0411 0.9779 1.8036 1.4877
1.2265 1.2265 1.2938 1.2938 0.3813 0.9193 0.9193 0.5313 0.5313 1.0205
0.9023 0.9023 0.8056 0.8056 0.7511 0.5972 0.5972 0.2821 0.2821 0.0448
0.6079 0.5245 0.5245 0.0322 0.1102 0.1102 0.2437 0.2437 0.3918 0.3918
0.3682 0.3682 0.1491 0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78025.95522124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11429453
PAW double counting = 82336.32753229 -81939.79102225
entropy T*S EENTRO = 0.12458010
eigenvalues EBANDS = -5198.55186825
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26154922 eV
energy without entropy = -846.38612931 energy(sigma->0) = -846.30307592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 4515
total energy-change (2. order) :-0.2264366E-03 (-0.4383855E-03)
number of electron 560.0000389 magnetization
augmentation part 41.6955564 magnetization
Broyden mixing:
rms(total) = 0.63994E-01 rms(broyden)= 0.63983E-01
rms(prec ) = 0.74044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9055
3.6807 2.4551 2.4551 2.0331 2.0331 1.9438 1.9438 0.8052 1.4795 1.4795
1.1677 1.1677 1.1809 1.1809 0.4220 0.4220 0.9429 0.9429 0.8420 0.8420
0.6319 0.6319 0.6518 0.5307 0.5307 0.5940 0.3257 0.3257 0.5198 0.0687
0.0178 0.1176 0.1176 0.3790 0.3790 0.1155 0.1155 0.2939 0.2276 0.2276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78025.82134341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10873455
PAW double counting = 82336.46233092 -81939.92952759
entropy T*S EENTRO = 0.12311485
eigenvalues EBANDS = -5198.67524059
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26177565 eV
energy without entropy = -846.38489051 energy(sigma->0) = -846.30281394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 4506
total energy-change (2. order) :-0.1304038E-01 (-0.3990466E-03)
number of electron 560.0000389 magnetization
augmentation part 41.6942693 magnetization
Broyden mixing:
rms(total) = 0.75362E-01 rms(broyden)= 0.75318E-01
rms(prec ) = 0.88469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8881
3.5426 2.0233 2.0233 2.4563 2.4563 1.8556 1.8556 1.7612 1.7612 0.7889
1.2219 1.2219 1.0381 1.0381 0.9780 0.9780 0.3821 0.3821 0.7547 0.7547
0.2010 0.5923 0.5923 0.5058 0.5058 0.6126 0.6126 0.3571 0.3571 0.4385
0.4385 0.3882 0.3882 0.0164 0.1222 0.1222 0.0493 0.0993 0.2141 0.2141
0.3108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78026.54006027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13500253
PAW double counting = 82333.90296588 -81937.38275111
entropy T*S EENTRO = 0.09873950
eigenvalues EBANDS = -5197.95886818
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27481603 eV
energy without entropy = -846.37355553 energy(sigma->0) = -846.30772920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.7819088E-03 (-0.1537521E-03)
number of electron 560.0000389 magnetization
augmentation part 41.6937787 magnetization
Broyden mixing:
rms(total) = 0.76501E-01 rms(broyden)= 0.76499E-01
rms(prec ) = 0.89708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9095
3.6081 2.5353 2.5353 2.1586 2.1586 1.8059 1.8059 1.7252 1.7252 0.9736
1.2244 1.2244 0.6679 0.6679 1.1185 1.0335 1.0335 0.8064 0.8064 0.7530
0.7530 0.7692 0.4405 0.4405 0.6024 0.6024 0.5234 0.5234 0.1171 0.3481
0.3481 0.4006 0.4006 0.4214 0.0160 0.0690 0.0690 0.1210 0.1210 0.2794
0.2794 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78026.88808557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13295413
PAW double counting = 82330.93278546 -81934.41273184
entropy T*S EENTRO = 0.10045169
eigenvalues EBANDS = -5197.60956360
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27403412 eV
energy without entropy = -846.37448581 energy(sigma->0) = -846.30751802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.3441644E-03 (-0.3545959E-04)
number of electron 560.0000389 magnetization
augmentation part 41.6946311 magnetization
Broyden mixing:
rms(total) = 0.73405E-01 rms(broyden)= 0.73404E-01
rms(prec ) = 0.86535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9267
3.6239 2.2528 2.2528 2.4890 2.4890 1.0613 1.8423 1.8423 1.7232 1.7232
1.0461 1.0461 1.0981 1.0981 1.1134 1.0625 1.0625 0.8160 0.8160 0.9174
0.9174 0.8713 0.1211 0.3726 0.3726 0.6191 0.6191 0.5260 0.5260 0.5114
0.5114 0.4248 0.4248 0.2630 0.2630 0.0168 0.0899 0.0899 0.1127 0.1127
0.2184 0.2184 0.2685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78026.58993183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12344681
PAW double counting = 82327.32360747 -81930.80109829
entropy T*S EENTRO = 0.10035069
eigenvalues EBANDS = -5197.90022043
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27368996 eV
energy without entropy = -846.37404065 energy(sigma->0) = -846.30714019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) :-0.2521270E-02 (-0.2622697E-04)
number of electron 560.0000389 magnetization
augmentation part 41.6943052 magnetization
Broyden mixing:
rms(total) = 0.65846E-01 rms(broyden)= 0.65843E-01
rms(prec ) = 0.78250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9406
3.1992 2.1694 2.1694 2.4043 2.4043 2.4453 2.4453 0.9758 1.8330 1.3056
1.3056 1.4677 1.3554 1.3554 0.6795 0.6795 0.8798 0.8798 0.9235 0.9235
1.0050 0.8660 0.8660 0.1526 0.3800 0.3800 0.3319 0.3319 0.5486 0.5486
0.6426 0.5515 0.5515 0.4117 0.4117 0.4478 0.0169 0.0860 0.0860 0.1091
0.1091 0.2466 0.2466 0.2595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78026.74888336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12333383
PAW double counting = 82319.86739266 -81923.34570794
entropy T*S EENTRO = 0.09417241
eigenvalues EBANDS = -5197.73667444
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27621123 eV
energy without entropy = -846.37038364 energy(sigma->0) = -846.30760203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 3930
total energy-change (2. order) :-0.6066868E-05 (-0.1410773E-03)
number of electron 560.0000389 magnetization
augmentation part 41.6971635 magnetization
Broyden mixing:
rms(total) = 0.69846E-01 rms(broyden)= 0.69841E-01
rms(prec ) = 0.83219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8666
2.2992 2.2992 2.4514 2.4123 1.9250 1.9250 1.8234 1.5356 1.0808 1.0808
1.1187 1.1187 0.4089 1.0893 1.0307 1.0307 0.6297 0.6297 0.8757 0.8757
0.5261 0.5261 0.6754 0.6754 0.5995 0.5995 0.6974 0.6335 0.2793 0.2793
0.4030 0.2806 0.2806 0.0149 0.0887 0.0887 0.0151 0.1272 0.1272 0.1046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78028.29637132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10448075
PAW double counting = 82311.85186543 -81915.32459542
entropy T*S EENTRO = 0.10292378
eigenvalues EBANDS = -5196.18467613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27621730 eV
energy without entropy = -846.37914108 energy(sigma->0) = -846.31052522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) :-0.8601938E-03 (-0.2121337E-03)
number of electron 560.0000389 magnetization
augmentation part 41.6964791 magnetization
Broyden mixing:
rms(total) = 0.66886E-01 rms(broyden)= 0.66885E-01
rms(prec ) = 0.80329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8641
2.2820 2.2820 2.4291 2.4291 2.0403 2.0403 1.9369 1.5545 1.1081 1.1081
0.4435 1.2014 1.0582 1.0582 1.0033 1.0033 0.6361 0.6361 0.9009 0.9009
0.5621 0.5621 0.6961 0.6961 0.6952 0.6339 0.5824 0.5824 0.2520 0.2520
0.3581 0.3581 0.3755 0.1234 0.1234 0.0181 0.2215 0.0182 0.0536 0.1048
0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78027.26300397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10155719
PAW double counting = 82309.99393012 -81913.46420206
entropy T*S EENTRO = 0.10127182
eigenvalues EBANDS = -5197.21678621
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27707749 eV
energy without entropy = -846.37834931 energy(sigma->0) = -846.31083476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.6173290E-03 (-0.3948295E-04)
number of electron 560.0000389 magnetization
augmentation part 41.6965927 magnetization
Broyden mixing:
rms(total) = 0.70675E-01 rms(broyden)= 0.70674E-01
rms(prec ) = 0.84571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8637
2.2574 2.2574 2.5601 2.4058 2.0585 2.0585 1.9127 1.5422 1.5422 1.1211
1.1211 1.0550 1.0550 0.3915 1.0051 1.0051 0.4707 0.4707 0.7641 0.7641
0.8361 0.8361 0.7168 0.6809 0.6809 0.6287 0.5937 0.5937 0.2866 0.2866
0.4048 0.4048 0.3758 0.2929 0.2929 0.0601 0.0601 0.0293 0.0293 0.1039
0.1312 0.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78027.62505160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10279767
PAW double counting = 82315.07186934 -81918.54146302
entropy T*S EENTRO = 0.10534690
eigenvalues EBANDS = -5196.86011507
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27646016 eV
energy without entropy = -846.38180706 energy(sigma->0) = -846.31157579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.1644303E-03 (-0.1659637E-04)
number of electron 560.0000389 magnetization
augmentation part 41.6962959 magnetization
Broyden mixing:
rms(total) = 0.71330E-01 rms(broyden)= 0.71330E-01
rms(prec ) = 0.85267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8644
2.2664 2.2664 2.6266 2.4037 2.0509 2.0509 1.8647 1.5090 1.5090 1.2350
1.2350 0.5336 0.5336 1.1496 1.1496 0.9239 0.9239 0.8940 0.8940 0.5347
0.5347 0.7075 0.7075 0.6738 0.6738 0.7112 0.6298 0.5905 0.5905 0.4044
0.4044 0.4148 0.2849 0.2849 0.1852 0.1852 0.0070 0.0611 0.0611 0.0524
0.1105 0.1707 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78027.73979221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10435970
PAW double counting = 82315.29082760 -81918.76074878
entropy T*S EENTRO = 0.10590776
eigenvalues EBANDS = -5196.74700542
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27629573 eV
energy without entropy = -846.38220349 energy(sigma->0) = -846.31159832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) : 0.5052710E-04 (-0.3323250E-06)
number of electron 560.0000389 magnetization
augmentation part 41.6963066 magnetization
Broyden mixing:
rms(total) = 0.71309E-01 rms(broyden)= 0.71309E-01
rms(prec ) = 0.85245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8464
2.2510 2.2510 2.5790 2.4075 2.0596 2.0596 1.8708 1.4959 1.4959 1.2971
1.2971 0.5621 0.5621 1.0535 1.0535 0.9626 0.9626 0.9122 0.9122 0.7073
0.7073 0.4940 0.4940 0.6996 0.6996 0.6910 0.6404 0.5776 0.5776 0.4253
0.4253 0.4106 0.2841 0.2841 0.2000 0.2000 0.0879 0.0879 0.0133 0.0310
0.0310 0.1132 0.1569 0.1569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78027.73230278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10438082
PAW double counting = 82315.28398374 -81918.75389411
entropy T*S EENTRO = 0.10587743
eigenvalues EBANDS = -5196.75444593
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27624520 eV
energy without entropy = -846.38212263 energy(sigma->0) = -846.31153768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) : 0.2424496E-03 (-0.2094182E-06)
number of electron 560.0000389 magnetization
augmentation part 41.6962739 magnetization
Broyden mixing:
rms(total) = 0.71619E-01 rms(broyden)= 0.71619E-01
rms(prec ) = 0.85618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8521
2.3179 2.3179 2.5623 2.4301 1.9988 1.9988 1.7027 1.7027 1.3660 1.3660
1.1196 1.1196 0.3574 0.7872 0.7872 0.8841 0.8841 0.8281 0.8281 0.8296
0.8296 0.2459 0.2459 0.4439 0.4439 0.5439 0.5439 0.3884 0.3884 0.2099
0.2099 0.2976 0.2309 0.2309 0.1761 0.1761 0.0018 0.0156 0.1358 0.1358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78027.83370177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10499260
PAW double counting = 82315.24967399 -81918.72005632
entropy T*S EENTRO = 0.10649393
eigenvalues EBANDS = -5196.65356080
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27600275 eV
energy without entropy = -846.38249668 energy(sigma->0) = -846.31150073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 2598
total energy-change (2. order) :-0.2306296E-03 (-0.2289733E-05)
number of electron 560.0000389 magnetization
augmentation part 41.6961301 magnetization
Broyden mixing:
rms(total) = 0.71387E-01 rms(broyden)= 0.71387E-01
rms(prec ) = 0.85349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8638
2.5690 2.5690 2.1695 2.1695 2.0424 2.0424 1.7383 1.7383 1.5817 1.5817
1.2433 0.9778 0.9778 0.7554 0.7554 0.8606 0.8606 0.8713 0.8713 0.8776
0.3678 0.4734 0.4734 0.6700 0.2983 0.2983 0.4801 0.4801 0.3593 0.3593
0.3440 0.3440 0.2079 0.2079 0.3026 0.0069 0.0263 0.0889 0.0889 0.1054
0.1821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78027.81183058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10431568
PAW double counting = 82317.86709583 -81921.33510549
entropy T*S EENTRO = 0.10579501
eigenvalues EBANDS = -5196.67665945
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27623338 eV
energy without entropy = -846.38202840 energy(sigma->0) = -846.31149839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.8433741E-04 (-0.1049714E-05)
number of electron 560.0000389 magnetization
augmentation part 41.6961767 magnetization
Broyden mixing:
rms(total) = 0.71718E-01 rms(broyden)= 0.71718E-01
rms(prec ) = 0.85693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8633
2.1884 2.1884 2.5554 2.5554 2.0146 2.0146 2.0872 2.0872 1.5183 1.5183
1.3203 0.4726 1.0338 1.0338 0.7947 0.7947 0.9245 0.8549 0.8549 0.8011
0.8011 0.3165 0.3165 0.6277 0.3594 0.3594 0.4877 0.4877 0.5015 0.3934
0.3934 0.3341 0.2310 0.2310 0.1298 0.1298 0.0089 0.0539 0.0539 0.0635
0.1386 0.2269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78027.87249124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10487339
PAW double counting = 82317.57834152 -81921.04659682
entropy T*S EENTRO = 0.10606251
eigenvalues EBANDS = -5196.61666269
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27631772 eV
energy without entropy = -846.38238023 energy(sigma->0) = -846.31167189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.4566537E-06 (-0.3560915E-06)
number of electron 560.0000389 magnetization
augmentation part 41.6961767 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.75298463
-Hartree energ DENC = -78027.86926380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10459052
PAW double counting = 82317.68436649 -81921.15236955
entropy T*S EENTRO = 0.10600772
eigenvalues EBANDS = -5196.61980517
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27631818 eV
energy without entropy = -846.38232590 energy(sigma->0) = -846.31165408
--------------------------------------------------------------------------------------------------------
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 -90.1067 2 -90.1616 3 -89.9988 4 -89.9913 5 -89.8851
6 -90.1418 7 -90.2162 8 -90.0000 9 -90.1000 10 -89.7792
11 -89.8995 12 -90.2137 13 -90.1451 14 -90.0731 15 -90.2706
16 -90.1286 17 -90.9695 18 -89.9390 19 -90.1987 20 -90.1083
21 -90.2351 22 -90.0519 23 -90.0155 24 -90.4427 25 -89.9889
26 -90.3724 27 -90.1085 28 -91.0908 29 -90.5782 30 -90.4119
31 -90.3163 32 -75.4016 33 -76.0848 34 -76.0362 35 -75.8682
36 -76.5361 37 -75.8862 38 -76.0269 39 -75.6342 40 -75.9812
41 -76.0755 42 -76.0481 43 -75.5923 44 -76.0085 45 -76.1410
46 -75.9947 47 -76.4669 48 -75.6574 49 -75.8252 50 -76.0052
51 -75.9414 52 -76.4950 53 -75.9920 54 -76.0631 55 -76.0289
56 -76.0693 57 -76.1056 58 -76.0265 59 -76.1508 60 -75.9239
61 -75.8627 62 -76.3426 63 -75.6281 64 -76.2982 65 -76.0237
66 -76.6972 67 -76.5317 68 -76.2285 69 -75.9662 70 -76.3543
71 -76.0687 72 -76.1371 73 -75.9824 74 -76.3226 75 -76.0862
76 -76.5257 77 -76.1233 78 -76.1335 79 -75.4477 80 -75.9067
81 -75.9826 82 -76.4239 83 -76.5733 84 -76.0290 85 -76.0316
86 -76.7049 87 -76.0231 88 -76.3176 89 -76.0365 90 -76.2286
91 -75.9717 92 -75.7393 93 -76.0067 94 -76.0904 95 -76.0869
96 -76.2590 97 -76.0692 98 -76.1478 99 -75.7569 100 -75.6409
101 -76.1093 102 -38.9000 103 -40.7364 104 -39.0739 105 -40.6857
106 -39.0335 107 -40.7519 108 -38.9830 109 -40.7810 110 -40.2520
111 -40.1469 112 -40.3900 113 -40.0000 114 -39.9291 115 -39.9636
116 -40.7347 117 -40.4443
E-fermi : -2.2194 XC(G=0): -6.1482 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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250 -3.1343 2.00000
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255 -3.0286 2.00000
256 -3.0235 2.00000
257 -3.0026 2.00000
258 -2.9930 2.00000
259 -2.9854 2.00000
260 -2.9494 2.00000
261 -2.9382 2.00000
262 -2.9165 2.00001
263 -2.8847 2.00003
264 -2.8568 2.00006
265 -2.8241 2.00016
266 -2.7983 2.00033
267 -2.7521 2.00108
268 -2.7142 2.00260
269 -2.7012 2.00345
270 -2.6950 2.00393
271 -2.6551 2.00862
272 -2.6205 2.01571
273 -2.6039 2.02038
274 -2.5306 2.05020
275 -2.5107 2.05911
276 -2.4775 2.06971
277 -2.4608 2.07081
278 -2.4148 2.04515
279 -2.3500 1.88446
280 -2.3169 1.72595
281 2.6977 -0.00000
282 3.0876 -0.00000
283 3.6630 0.00000
284 4.0772 0.00000
285 4.3401 0.00000
286 4.3745 0.00000
287 4.5156 0.00000
288 4.6332 0.00000
289 4.6769 0.00000
290 4.8571 0.00000
291 4.9745 0.00000
292 5.0477 0.00000
293 5.0836 0.00000
294 5.2657 0.00000
295 5.2742 0.00000
296 5.3824 0.00000
297 5.4005 0.00000
298 5.4282 0.00000
299 5.5604 0.00000
300 5.5672 0.00000
301 5.5899 0.00000
302 5.6995 0.00000
303 5.7985 0.00000
304 5.8436 0.00000
305 5.8738 0.00000
306 5.9368 0.00000
307 6.0297 0.00000
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309 6.1509 0.00000
310 6.1877 0.00000
311 6.2304 0.00000
312 6.2516 0.00000
313 6.3479 0.00000
314 6.3928 0.00000
315 6.4009 0.00000
316 6.4319 0.00000
317 6.4793 0.00000
318 6.4999 0.00000
319 6.5420 0.00000
320 6.5466 0.00000
321 6.5882 0.00000
322 6.6098 0.00000
323 6.6419 0.00000
324 6.6711 0.00000
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330 6.8555 0.00000
331 6.9190 0.00000
332 6.9272 0.00000
333 6.9681 0.00000
334 6.9960 0.00000
335 7.0196 0.00000
336 7.0537 0.00000
337 7.0804 0.00000
338 7.0948 0.00000
339 7.1172 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7065 2.00000
3 -21.6186 2.00000
4 -21.5454 2.00000
5 -21.4889 2.00000
6 -21.4424 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.186 26.773 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 57454.84161 57419.61927-68851.89647 -16.74036 303.34603 -144.84329
Hartree 67550.59772 67188.76932-56724.26029 23.21332 301.48022 -37.06899
E(xc) -2611.26298 -2609.52862 -2610.93771 0.80360 -0.14796 -0.32570
Local ************************117690.59569 16.28163 -608.33721 139.81503
n-local -805.04438 -796.13300 -780.54194 -9.82707 -1.15149 -4.39216
augment 337.43296 331.40670 328.81952 -0.25921 0.37233 3.12679
Kinetic 10561.79405 10466.70950 10425.03074 -5.86226 5.14686 46.84367
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.9438830 -26.3553624 -39.5932631 7.6096546 0.7087746 3.1553581
in kB -11.4834484 -18.9822293 -28.5167166 5.4807901 0.5104890 2.2726203
external PRESSURE = -19.6607981 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
-----------------------------------------------------------------------------------------------
0.448E+01 0.107E+02 0.726E+02 -.411E+01 -.998E+01 -.731E+02 -.440E+00 -.741E+00 -.783E-01 0.481E-01 0.935E-01 0.682E+00
0.226E+01 0.770E+01 0.231E+03 -.242E+01 -.750E+01 -.231E+03 0.899E-01 -.283E+00 -.394E+00 -.180E-01 0.293E-01 0.586E+00
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-.418E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.236E-01 -.625E-02 -.131E+00
-.304E+02 0.421E+02 -.287E+02 0.359E+02 -.456E+02 0.241E+02 -.545E+01 0.347E+01 0.448E+01 -.694E-01 0.247E-01 0.783E-01
0.465E+02 0.540E+02 -.949E+02 -.523E+02 -.587E+02 0.915E+02 0.581E+01 0.460E+01 0.336E+01 0.639E-01 0.572E-01 0.604E-02
0.484E+02 -.767E+02 -.144E+03 -.534E+02 0.833E+02 0.144E+03 0.508E+01 -.654E+01 0.612E+00 -.137E-01 -.170E-01 -.229E-01
-.247E+02 0.749E+02 -.160E+03 0.270E+02 -.825E+02 0.161E+03 -.234E+01 0.772E+01 -.345E+00 0.151E-01 -.777E-02 -.663E-01
0.286E+02 -.406E+01 -.197E+03 -.329E+02 0.153E+01 0.203E+03 0.431E+01 0.255E+01 -.647E+01 0.290E-02 -.225E-01 -.172E-01
-.800E+02 -.490E+02 -.152E+03 0.872E+02 0.544E+02 0.152E+03 -.664E+01 -.501E+01 -.399E+00 -.292E+00 -.222E+00 -.923E-01
-.117E+02 -.143E+02 -.200E+03 0.154E+02 0.142E+02 0.211E+03 -.303E+01 0.717E-01 -.891E+01 0.743E-01 -.643E-01 -.211E+00
0.500E+02 -.687E+02 -.205E+03 -.532E+02 0.735E+02 0.213E+03 0.263E+01 -.410E+01 -.779E+01 0.528E-01 -.472E-01 -.202E-01
-----------------------------------------------------------------------------------------------
-.991E+02 -.770E+02 0.147E+02 0.362E-12 -.711E-13 0.190E-11 0.986E+02 0.781E+02 -.503E+02 0.557E+00 -.103E+01 0.358E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.022672 0.099570 0.117409
3.59852 1.21201 7.19910 -0.092571 -0.050904 0.037296
2.96477 0.87615 14.28417 -0.168117 -0.127960 -0.124392
0.93550 3.87752 3.50982 -0.026201 -0.056084 0.117229
0.86725 3.72603 10.84013 -0.173905 0.315371 -0.657067
3.38170 3.61775 5.35951 0.045384 -0.001029 0.003042
3.33885 3.41341 12.58725 0.013594 -0.092680 -0.033422
1.21249 6.15458 8.95201 -0.069482 -0.134203 0.137912
3.65594 6.08705 7.18763 -0.028295 0.000457 0.170879
3.10920 5.80824 14.40364 -0.044314 -0.078416 0.298255
1.06302 8.73520 3.43736 -0.103677 0.149939 0.000377
0.81718 8.54004 10.86348 0.259344 -0.131268 -0.098797
3.46113 8.49872 5.35635 -0.051645 -0.029559 0.021392
3.32593 8.19540 12.62722 0.030467 0.180859 -0.018354
6.04509 1.69179 9.06343 0.048229 -0.062466 -0.177208
8.42924 0.96791 7.22369 0.104853 -0.023835 -0.008935
7.90213 1.20030 14.46043 0.121479 0.039266 0.070342
5.77098 3.59982 3.48316 -0.001895 0.095312 0.075759
5.80366 4.14238 10.80307 -0.165875 0.855568 -0.186848
8.20936 3.39079 5.37960 0.006161 0.056066 0.049454
8.12459 3.44512 12.56212 0.097870 0.007831 -0.016559
6.11699 6.61877 9.02632 -0.033074 -0.076152 0.116720
8.49158 5.89577 7.15046 0.060207 0.035489 0.114127
7.91155 6.40443 15.29712 -0.437799 -0.090122 0.279313
5.84218 8.47711 3.46119 0.042565 0.013830 0.141284
5.70641 9.01642 10.85556 0.429720 -0.693793 0.656057
8.30775 8.28976 5.30811 0.073898 -0.010346 -0.005268
8.14976 8.32875 12.77959 -0.006137 0.252731 -0.121833
9.38860 3.78113 15.24697 0.061737 -0.147055 0.024205
5.26830 2.18480 15.27303 -0.120651 0.395045 0.430690
5.77318 4.92412 16.85798 0.210216 -0.080906 -0.748603
0.65333 0.17188 2.42458 0.076555 0.001403 0.079050
0.74994 0.30361 10.27605 -0.117638 0.004927 -0.074920
2.89341 2.36961 6.29161 -0.002602 0.033660 -0.013415
2.95823 1.84265 12.95998 0.012035 0.103327 -0.195156
1.46045 2.64167 2.52413 0.018552 0.092521 -0.051958
1.47769 2.71859 9.72552 -0.024548 -0.154650 -0.084295
4.03057 4.79419 6.27937 0.014428 -0.102029 -0.065464
3.46684 4.29727 13.95400 -0.084684 0.086700 -0.060595
4.48867 3.03385 4.31613 0.039626 -0.025584 -0.027000
4.32554 3.67707 11.26406 -0.464992 -0.636084 1.279646
2.12600 4.26732 4.55778 -0.101765 0.026496 -0.069270
1.89176 3.96823 12.04169 0.033212 0.012832 0.147270
2.56083 0.70821 8.35057 0.061112 -0.007949 -0.061601
1.47856 0.70821 14.92499 -0.191256 0.031572 0.128325
0.09234 1.43359 7.87808 -0.060879 0.015544 -0.068024
8.73151 2.25363 15.42283 0.033076 -0.007386 -0.000069
0.45069 5.09392 2.57366 0.064080 0.027605 0.035082
0.64666 5.15975 10.10701 -0.269431 0.145410 -0.356229
2.96019 7.25541 6.28748 -0.006350 0.084818 -0.076018
3.66704 6.71798 13.17329 -0.060676 0.007647 -0.165490
1.57142 7.45479 2.50207 0.018361 -0.060396 -0.046676
1.35941 7.60751 9.65855 -0.028587 0.108467 0.024337
4.06550 9.69238 6.28906 0.025176 -0.064919 -0.040770
3.64051 9.21032 13.86330 0.080298 -0.179286 -0.138450
4.59993 7.91068 4.35144 0.060076 0.033123 -0.047686
4.24174 8.50351 11.33393 0.320109 0.164556 -0.330195
2.23129 9.13437 4.50555 -0.016081 -0.003560 -0.018503
1.77836 8.43172 12.17331 0.040470 0.019416 0.092344
2.65578 5.64968 8.40041 0.077906 0.025092 -0.102381
0.23574 6.28246 7.66394 -0.029539 0.046647 -0.091944
8.97386 5.25288 15.89471 0.209690 0.054064 0.147088
5.39286 9.64919 2.45196 0.055243 0.005083 0.020681
5.56414 0.80571 10.34677 0.088547 -0.048337 0.237236
7.92117 1.92295 6.01240 -0.021128 0.049037 -0.012954
7.62412 1.95452 13.03032 -0.080857 0.052222 -0.050503
6.29447 2.33133 2.54012 -0.006623 -0.036808 -0.045103
6.37552 3.18754 9.61375 0.067661 -0.065334 0.171081
8.52188 4.35878 6.64657 -0.016103 -0.128512 -0.111800
8.94689 4.18378 13.73131 -0.033918 -0.012947 -0.132455
9.45771 3.23266 4.35854 0.119518 0.007280 -0.090614
9.17844 3.20512 11.41567 1.125611 -0.318413 -1.758912
6.93539 3.97313 4.56129 -0.060390 0.000134 -0.043134
6.84067 4.25809 12.05621 -0.081162 0.030096 -0.056778
7.34988 0.97375 8.43341 -0.092847 0.026187 0.049238
6.48773 1.04229 15.29211 0.064876 -0.120649 0.041867
4.90850 1.83569 7.92020 0.048814 0.010392 0.046168
3.83826 1.45777 15.53239 0.023506 0.060269 0.149463
5.35614 4.78866 2.48025 0.046292 0.029065 -0.005346
5.68422 5.66589 10.26642 -0.187906 0.050118 -0.328022
8.00619 6.80270 5.89388 -0.034593 0.075474 -0.053179
8.05450 6.99138 13.74778 0.010635 0.019789 -0.053670
6.33458 7.19421 2.52223 0.012883 0.045478 -0.046335
6.27448 8.11851 9.63065 -0.012140 0.116761 -0.072914
8.62408 9.22829 6.60010 -0.004148 -0.053216 -0.052513
8.60823 9.53866 13.91900 -0.133951 -0.077878 0.064879
9.55504 8.15649 4.28762 0.082472 -0.021417 -0.016465
9.08290 8.09782 11.38952 -0.911989 0.227340 1.990679
7.03777 8.88650 4.49301 -0.131577 0.036896 -0.098271
6.71675 8.84287 12.16967 -0.084953 -0.007367 -0.062511
7.51958 6.08489 8.43223 -0.033232 -0.007848 -0.029870
6.44670 5.71339 15.53729 0.041805 -0.154737 0.346394
5.02470 6.66391 7.83341 -0.027166 0.022847 -0.089143
3.94728 5.95986 15.80740 0.331011 -0.760619 -1.527574
5.32860 3.42138 16.32184 0.195252 0.026565 0.115168
5.27882 2.67869 13.70013 -0.071957 0.111536 -0.079827
8.09829 7.61508 16.38873 0.242358 0.140353 0.057419
1.17450 3.57301 15.76057 -0.092611 0.043682 -0.018227
1.57669 6.31954 14.64956 -0.032405 0.024906 -0.082795
6.98990 4.53051 17.95393 -0.090649 -0.223230 -0.085293
4.77227 5.73121 17.93297 -0.527418 -0.105319 -1.583956
0.96103 1.11568 2.52083 -0.033253 -0.147056 -0.013330
1.90207 2.92574 1.70741 -0.005141 -0.031602 0.037660
0.89076 5.98822 2.57460 -0.012317 -0.037889 0.000900
2.00258 7.70348 1.66802 -0.024073 -0.009071 0.059301
5.72800 0.84158 2.53904 -0.003689 -0.043450 -0.024062
6.67070 2.59686 1.68494 -0.007064 -0.009068 0.029495
5.73064 5.71084 2.54542 -0.011373 -0.077110 -0.000898
6.72419 7.44694 1.66909 0.003146 -0.024076 0.040344
5.97070 2.23210 13.16469 0.039288 -0.023554 -0.059673
0.79419 0.15547 14.49842 0.010033 0.007243 -0.012595
7.49293 8.36792 16.28980 0.002749 0.057554 0.049520
1.43745 2.62747 15.78872 -0.028896 0.077794 -0.009459
1.08526 5.99837 15.42845 0.043476 -0.003432 -0.022997
7.74956 5.13323 17.98334 0.298638 0.151075 -0.028340
5.09170 5.71254 18.81454 0.751598 -0.140218 1.808904
3.64821 6.39438 16.59345 -0.595033 0.689439 1.031633
-----------------------------------------------------------------------------------
total drift: 0.044273 0.022019 0.080806
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2763181766 eV
energy without entropy= -846.3823258962 energy(sigma->0) = -846.31165408
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.994 0.511 2.138
4 0.627 0.982 0.503 2.112
5 0.623 0.995 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.606 0.926 0.470 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.979 0.513 2.111
10 0.629 0.988 0.504 2.122
11 0.626 0.982 0.505 2.113
12 0.620 0.984 0.518 2.122
13 0.619 0.974 0.508 2.101
14 0.626 0.994 0.523 2.144
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.041
18 0.629 0.983 0.501 2.113
19 0.623 0.987 0.518 2.128
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.558 2.228
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.938 0.463 2.020
25 0.629 0.982 0.500 2.111
26 0.615 0.964 0.500 2.080
27 0.617 0.980 0.518 2.115
28 0.598 0.885 0.426 1.910
29 0.623 0.958 0.476 2.057
30 0.622 0.967 0.489 2.078
31 0.604 0.900 0.433 1.937
32 1.238 2.986 0.009 4.233
33 1.232 2.998 0.005 4.235
34 1.235 2.988 0.006 4.228
35 1.236 2.957 0.006 4.199
36 1.239 2.976 0.010 4.225
37 1.234 2.999 0.006 4.238
38 1.232 2.996 0.005 4.234
39 1.237 3.001 0.006 4.244
40 1.234 2.993 0.006 4.233
41 1.234 2.974 0.005 4.214
42 1.234 2.994 0.005 4.233
43 1.237 2.988 0.006 4.231
44 1.235 2.991 0.006 4.232
45 1.238 2.970 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.962 0.006 4.204
48 1.240 2.987 0.009 4.237
49 1.232 2.992 0.005 4.229
50 1.235 2.989 0.006 4.230
51 1.238 2.992 0.006 4.237
52 1.238 2.976 0.010 4.224
53 1.233 3.002 0.005 4.239
54 1.233 2.994 0.005 4.232
55 1.241 2.983 0.007 4.231
56 1.235 2.996 0.006 4.237
57 1.232 3.003 0.005 4.240
58 1.234 2.997 0.005 4.236
59 1.233 2.995 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.958 0.006 4.203
63 1.240 2.984 0.009 4.233
64 1.235 2.992 0.006 4.232
65 1.234 3.000 0.006 4.239
66 1.242 2.990 0.007 4.239
67 1.238 2.975 0.010 4.223
68 1.236 2.988 0.006 4.230
69 1.233 3.003 0.005 4.241
70 1.242 2.998 0.007 4.246
71 1.230 3.012 0.005 4.247
72 1.233 3.019 0.006 4.257
73 1.232 2.998 0.005 4.236
74 1.237 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.240 2.955 0.006 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.977 0.008 4.228
79 1.238 2.981 0.009 4.228
80 1.234 3.001 0.005 4.240
81 1.235 2.997 0.006 4.238
82 1.228 2.966 0.004 4.199
83 1.239 2.975 0.010 4.223
84 1.233 2.998 0.006 4.237
85 1.232 3.001 0.005 4.238
86 1.233 2.943 0.005 4.181
87 1.229 3.019 0.004 4.252
88 1.238 2.954 0.006 4.198
89 1.233 3.000 0.005 4.238
90 1.229 2.978 0.004 4.211
91 1.231 3.009 0.005 4.245
92 1.239 2.963 0.006 4.208
93 1.230 3.008 0.005 4.243
94 1.238 3.002 0.010 4.250
95 1.226 2.987 0.004 4.217
96 1.246 2.978 0.011 4.235
97 1.244 2.956 0.011 4.211
98 1.245 2.954 0.011 4.211
99 1.242 2.964 0.010 4.217
100 1.246 2.909 0.010 4.166
101 1.247 2.961 0.012 4.219
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 0.144
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.147 0.006 0.000 0.153
114 0.150 0.006 0.000 0.157
115 0.154 0.006 0.000 0.160
116 0.165 0.007 0.001 0.173
117 0.157 0.007 0.001 0.164
--------------------------------------------------
tot 108.12 239.30 16.08 363.50
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1247.088
User time (sec): 918.365
System time (sec): 328.723
Elapsed time (sec): 1248.881
Maximum memory used (kb): 958148.
Average memory used (kb): N/A
Minor page faults: 451486
Major page faults: 0
Voluntary context switches: 52652