./iterations/neb0_image07_iter63_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 17:38:53
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 0.302 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 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 1.59 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 0.341 0.348 0.537- 39 1.63 43 1.64 35 1.65 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 0.317 0.595 0.614- 39 1.61 51 1.63 99 1.63 94 1.65
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 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.809 0.125 0.618- 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 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.354 0.536- 72 1.58 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 0.813 0.660 0.654- 92 1.63 97 1.65 82 1.67 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 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.856 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.63 70 1.63 62 1.67 47 1.67
30 0.539 0.226 0.653- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.594 0.505 0.719- 95 1.64 92 1.66 101 1.68 100 1.69
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.303 0.187 0.552- 3 1.64 7 1.65
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 0.353 0.440 0.595- 10 1.61 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 0.406 0.514- 5 1.59 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.150 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.232 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 0.373 0.688 0.561- 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 0.182 0.867 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 0.923 0.541 0.679- 29 1.67 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 0.781 0.201 0.556- 21 1.64 17 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.430 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 0.438 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.665 0.109 0.653- 17 1.65 30 1.68
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.391 0.152 0.663- 30 1.63 3 1.64
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 0.825 0.719 0.588- 28 1.66 24 1.67
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.879 0.979 0.595- 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 1.70
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.664 0.587 0.664- 24 1.63 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.608 0.673- 117 0.96 10 1.65
95 0.551 0.350 0.698- 30 1.61 31 1.64
96 0.541 0.277 0.585- 110 0.98 30 1.66
97 0.836 0.786 0.700- 112 0.97 24 1.65
98 0.120 0.369 0.673- 113 0.98 29 1.63
99 0.161 0.650 0.625- 114 0.98 10 1.63
100 0.721 0.466 0.765- 115 0.97 31 1.69
101 0.490 0.583 0.766- 116 0.97 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 0.611 0.230 0.563- 96 0.98
111 0.081 0.016 0.619- 45 0.98
112 0.771 0.861 0.697- 97 0.97
113 0.147 0.272 0.674- 98 0.98
114 0.112 0.615 0.658- 99 0.98
115 0.799 0.528 0.766- 100 0.97
116 0.528 0.583 0.804- 101 0.97
117 0.372 0.654 0.707- 94 0.96
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
0.302487910 0.089393170 0.609216910
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.341392710 0.347909950 0.536638320
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.316692270 0.595023960 0.613639950
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.340696870 0.841994990 0.538799280
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.809495000 0.124526130 0.617834970
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833690700 0.353598670 0.536150730
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.812760570 0.659522680 0.654062110
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835320910 0.855685760 0.545633220
0.962928720 0.388820570 0.650987890
0.538912420 0.226025600 0.652665170
0.593737140 0.504989970 0.718613960
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.302971610 0.187060370 0.552278680
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.352504720 0.440295700 0.594535110
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193603400 0.406176500 0.513936260
0.262802610 0.072679470 0.356440280
0.150232090 0.073024210 0.637264610
0.009476160 0.147120430 0.336272340
0.897287440 0.231543280 0.658370280
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.372594550 0.688242700 0.560629490
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.374062510 0.945176360 0.591514950
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.181702090 0.867449310 0.519822610
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.923386200 0.541379920 0.678854080
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.781008830 0.201482250 0.556489790
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918080460 0.429649650 0.586068580
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701924190 0.437529280 0.514519540
0.754273190 0.099930330 0.359976310
0.664596540 0.108622580 0.653432250
0.503729170 0.188385610 0.338070050
0.391430420 0.151810720 0.662796820
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.825101040 0.719238170 0.587525340
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.879212950 0.978981910 0.595031600
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688680870 0.907638780 0.519458830
0.771688900 0.624455430 0.359925960
0.664183260 0.587473060 0.664090570
0.515654500 0.683876040 0.334365410
0.405174920 0.607925440 0.673387680
0.550791460 0.349689540 0.697813040
0.540642770 0.277169200 0.585301060
0.836461710 0.785572040 0.699840400
0.120078100 0.368872650 0.672719920
0.160566690 0.649850340 0.624868970
0.720723530 0.465598720 0.764669470
0.489635590 0.583170950 0.765618150
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
0.611309530 0.230141300 0.562513760
0.080683700 0.015851030 0.618921990
0.771142630 0.860835780 0.696699140
0.147312550 0.272133730 0.673941460
0.112201270 0.615453280 0.658442580
0.798874880 0.527554340 0.766153870
0.527820910 0.583461970 0.803858430
0.372160110 0.654317980 0.706842100
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
0.30248791 0.08939317 0.60921691
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34139271 0.34790995 0.53663832
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31669227 0.59502396 0.61363995
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34069687 0.84199499 0.53879928
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80949500 0.12452613 0.61783497
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83369070 0.35359867 0.53615073
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81276057 0.65952268 0.65406211
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83532091 0.85568576 0.54563322
0.96292872 0.38882057 0.65098789
0.53891242 0.22602560 0.65266517
0.59373714 0.50498997 0.71861396
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30297161 0.18706037 0.55227868
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35250472 0.44029570 0.59453511
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19360340 0.40617650 0.51393626
0.26280261 0.07267947 0.35644028
0.15023209 0.07302421 0.63726461
0.00947616 0.14712043 0.33627234
0.89728744 0.23154328 0.65837028
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37259455 0.68824270 0.56062949
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37406251 0.94517636 0.59151495
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18170209 0.86744931 0.51982261
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92338620 0.54137992 0.67885408
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78100883 0.20148225 0.55648979
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91808046 0.42964965 0.58606858
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70192419 0.43752928 0.51451954
0.75427319 0.09993033 0.35997631
0.66459654 0.10862258 0.65343225
0.50372917 0.18838561 0.33807005
0.39143042 0.15181072 0.66279682
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82510104 0.71923817 0.58752534
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.87921295 0.97898191 0.59503160
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68868087 0.90763878 0.51945883
0.77168890 0.62445543 0.35992596
0.66418326 0.58747306 0.66409057
0.51565450 0.68387604 0.33436541
0.40517492 0.60792544 0.67338768
0.55079146 0.34968954 0.69781304
0.54064277 0.27716920 0.58530106
0.83646171 0.78557204 0.69984040
0.12007810 0.36887265 0.67271992
0.16056669 0.64985034 0.62486897
0.72072353 0.46559872 0.76466947
0.48963559 0.58317095 0.76561815
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
0.61130953 0.23014130 0.56251376
0.08068370 0.01585103 0.61892199
0.77114263 0.86083578 0.69669914
0.14731255 0.27213373 0.67394146
0.11220127 0.61545328 0.65844258
0.79887488 0.52755434 0.76615387
0.52782091 0.58346197 0.80385843
0.37216011 0.65431798 0.70684210
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.94753899 0.87107565 14.27253882
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.32663981 3.39014588 12.57219084
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.08595082 5.79810387 14.37616038
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.31985932 8.20466862 12.62281712
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.88797832 1.21342246 14.47443997
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12374896 3.44557859 12.56076773
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.91979908 6.42660004 15.32315781
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.13963425 8.33807586 12.78292048
9.38308558 3.78879206 15.25113597
5.25133507 2.20246577 15.29043075
5.78556469 4.92078386 16.83545790
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95225232 1.82277610 12.93860819
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.43491879 4.29038220 13.92857831
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88653348 3.95791379 12.04033424
2.56083273 0.70821201 8.35056882
1.46390956 0.71157127 14.92963136
0.09233874 1.43358855 7.87808077
8.74345595 2.25623181 15.42408824
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.63068053 6.70645711 13.13424829
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64498480 9.21010091 13.85782296
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77056331 8.45270366 12.17823776
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.99777062 5.27537918 15.90397615
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.61039996 1.96330752 13.03726472
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94606979 4.18664368 13.73022715
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83977392 4.26342531 12.05399914
7.34987933 0.97375311 8.43340980
6.47604136 1.05845318 15.30840165
4.90849823 1.83568967 7.92019695
3.81422327 1.47929224 15.52779180
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.04004857 7.00848688 13.76435566
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.56733233 9.53951301 13.94020991
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71072678 8.84432272 12.16971524
7.51958358 6.08489354 8.43223021
6.47201422 5.72452549 15.55810136
5.02470246 6.66390697 7.83340583
3.94815408 5.92382002 15.77591108
5.36708824 3.40748678 16.34814060
5.26819616 2.70082538 13.71224594
8.15075057 7.65486534 16.39563694
1.17007943 3.59441314 15.76026702
1.56461321 6.33234967 14.63923027
7.02296071 4.53694292 17.91443165
4.77116587 5.68260435 17.93665702
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
5.95679568 2.24257047 13.17839236
0.78620779 0.15445751 14.49990633
7.51426055 8.38825931 16.32204451
1.43546063 2.65175815 15.78888486
1.09332508 5.99717371 15.42578206
7.78449247 5.14065831 17.94920770
5.14325585 5.68544014 18.83253806
3.62644720 6.37588378 16.55967053
--------------------------------------------------------------------------------------------------------
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 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. 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 1362 (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) : 0.4237949E+04 (-0.2386356E+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 = 46036.87298305
-Hartree energ DENC = -76142.81748139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08322238
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01897412
eigenvalues EBANDS = -1929.23074595
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.94892038 eV
energy without entropy = 4237.96789450 energy(sigma->0) = 4237.95524508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4666861E+04 (-0.4569088E+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 = 46036.87298305
-Hartree energ DENC = -76142.81748139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08322238
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01505961
eigenvalues EBANDS = -6596.12568068
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.91198062 eV
energy without entropy = -428.92704023 energy(sigma->0) = -428.91700049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5138937E+03 (-0.5116680E+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 = 46036.87298305
-Hartree energ DENC = -76142.81748139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08322238
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03258730
eigenvalues EBANDS = -7110.03691455
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.80568680 eV
energy without entropy = -942.83827410 energy(sigma->0) = -942.81654923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1224187E+02 (-0.1219624E+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 = 46036.87298305
-Hartree energ DENC = -76142.81748139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08322238
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03482270
eigenvalues EBANDS = -7122.28102257
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.04755943 eV
energy without entropy = -955.08238212 energy(sigma->0) = -955.05916699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4010574E+00 (-0.4005241E+00)
number of electron 560.0000253 magnetization
augmentation part 51.8985416 magnetization
Broyden mixing:
rms(total) = 0.81204E+01 rms(broyden)= 0.81148E+01
rms(prec ) = 0.84324E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.87298305
-Hartree energ DENC = -76142.81748139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08322238
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03404804
eigenvalues EBANDS = -7122.68130529
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.44861679 eV
energy without entropy = -955.48266484 energy(sigma->0) = -955.45996614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081025E+03 (-0.4706856E+02)
number of electron 560.0000219 magnetization
augmentation part 42.2593347 magnetization
Broyden mixing:
rms(total) = 0.37589E+01 rms(broyden)= 0.37566E+01
rms(prec ) = 0.37920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
1.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.87298305
-Hartree energ DENC = -77460.31634449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.93543079
PAW double counting = 45874.96114258 -45478.33155309
entropy T*S EENTRO = 0.03219385
eigenvalues EBANDS = -5757.21715602
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.34613234 eV
energy without entropy = -847.37832619 energy(sigma->0) = -847.35686362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4836445E+00 (-0.1453216E+01)
number of electron 560.0000218 magnetization
augmentation part 41.5695790 magnetization
Broyden mixing:
rms(total) = 0.14596E+01 rms(broyden)= 0.14593E+01
rms(prec ) = 0.14887E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
1.2768 1.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.87298305
-Hartree energ DENC = -77677.87336168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.07901157
PAW double counting = 65485.37396323 -65088.43392569
entropy T*S EENTRO = 0.05313262
eigenvalues EBANDS = -5550.65146191
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86248782 eV
energy without entropy = -846.91562044 energy(sigma->0) = -846.88019869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.3337246E+00 (-0.9658492E-01)
number of electron 560.0000220 magnetization
augmentation part 41.7858006 magnetization
Broyden mixing:
rms(total) = 0.61171E+00 rms(broyden)= 0.61159E+00
rms(prec ) = 0.63155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5060
1.0710 1.0710 2.3760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.87298305
-Hartree energ DENC = -77785.62308549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.00872476
PAW double counting = 75428.25409038 -75031.35472956
entropy T*S EENTRO = 0.06829840
eigenvalues EBANDS = -5446.47221576
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52876322 eV
energy without entropy = -846.59706162 energy(sigma->0) = -846.55152935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) : 0.7737425E-01 (-0.5864859E-01)
number of electron 560.0000218 magnetization
augmentation part 41.7267530 magnetization
Broyden mixing:
rms(total) = 0.12511E+00 rms(broyden)= 0.12497E+00
rms(prec ) = 0.13866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3766
2.5138 1.1090 1.1090 0.7747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.87298305
-Hartree energ DENC = -77909.39748655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35488229
PAW double counting = 82650.62889771 -82254.26419109
entropy T*S EENTRO = 0.01953822
eigenvalues EBANDS = -5327.38318361
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45138897 eV
energy without entropy = -846.47092719 energy(sigma->0) = -846.45790171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) : 0.1439729E-01 (-0.1493760E-01)
number of electron 560.0000219 magnetization
augmentation part 41.6879630 magnetization
Broyden mixing:
rms(total) = 0.94015E-01 rms(broyden)= 0.93993E-01
rms(prec ) = 0.10431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3414
2.5435 1.2528 1.0820 0.9144 0.9144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.87298305
-Hartree energ DENC = -77939.25872644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31541227
PAW double counting = 83144.75659858 -82748.42541409
entropy T*S EENTRO = 0.02010250
eigenvalues EBANDS = -5298.43511854
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43699168 eV
energy without entropy = -846.45709418 energy(sigma->0) = -846.44369252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1487299E-01 (-0.6143364E-02)
number of electron 560.0000219 magnetization
augmentation part 41.6864130 magnetization
Broyden mixing:
rms(total) = 0.80240E-01 rms(broyden)= 0.80028E-01
rms(prec ) = 0.94740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2565
2.5559 1.0274 1.0274 1.1382 1.1382 0.6516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.87298305
-Hartree energ DENC = -77957.13099507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54541831
PAW double counting = 82848.45941174 -82452.03989259
entropy T*S EENTRO = 0.04910631
eigenvalues EBANDS = -5280.89532144
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42211870 eV
energy without entropy = -846.47122500 energy(sigma->0) = -846.43848747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4092
total energy-change (2. order) : 0.3250857E-01 (-0.1716490E-02)
number of electron 560.0000218 magnetization
augmentation part 41.6876379 magnetization
Broyden mixing:
rms(total) = 0.55250E-01 rms(broyden)= 0.55048E-01
rms(prec ) = 0.67451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1748
2.5545 1.1056 1.1056 1.2399 1.1141 0.6562 0.4475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.87298305
-Hartree energ DENC = -77964.30262949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58741316
PAW double counting = 82817.15031780 -82420.71780149
entropy T*S EENTRO = 0.09777017
eigenvalues EBANDS = -5273.79483434
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38961013 eV
energy without entropy = -846.48738030 energy(sigma->0) = -846.42220019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) : 0.2295609E-02 (-0.3466116E-02)
number of electron 560.0000219 magnetization
augmentation part 41.6856923 magnetization
Broyden mixing:
rms(total) = 0.76444E-01 rms(broyden)= 0.76103E-01
rms(prec ) = 0.89991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1314
2.5576 1.9214 1.0112 1.0112 0.8250 0.8250 0.4498 0.4498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.87298305
-Hartree energ DENC = -77972.82056145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66257435
PAW double counting = 82670.49381066 -82274.02941774
entropy T*S EENTRO = 0.10740027
eigenvalues EBANDS = -5265.39127466
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38731452 eV
energy without entropy = -846.49471479 energy(sigma->0) = -846.42311461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3651
total energy-change (2. order) : 0.4585079E-03 (-0.7323508E-02)
number of electron 560.0000219 magnetization
augmentation part 41.6827701 magnetization
Broyden mixing:
rms(total) = 0.94092E-01 rms(broyden)= 0.93344E-01
rms(prec ) = 0.11399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1471
2.5698 2.1778 1.0184 1.0184 1.0340 1.0340 0.8543 0.3088 0.3088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.87298305
-Hartree energ DENC = -77985.15901638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77895393
PAW double counting = 82471.43809805 -82074.93289577
entropy T*S EENTRO = 0.10407918
eigenvalues EBANDS = -5253.20622906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38685601 eV
energy without entropy = -846.49093519 energy(sigma->0) = -846.42154907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) : 0.1145028E-01 (-0.9218503E-03)
number of electron 560.0000218 magnetization
augmentation part 41.6827260 magnetization
Broyden mixing:
rms(total) = 0.41858E-01 rms(broyden)= 0.40957E-01
rms(prec ) = 0.48477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0973
2.5488 2.2735 1.0336 1.0336 1.0385 1.0385 0.7194 0.7194 0.2837 0.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.87298305
-Hartree energ DENC = -77999.41219845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84499457
PAW double counting = 82375.91793689 -81979.37789618
entropy T*S EENTRO = 0.12128537
eigenvalues EBANDS = -5239.05968198
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37540573 eV
energy without entropy = -846.49669110 energy(sigma->0) = -846.41583419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) :-0.6166844E-02 (-0.4603366E-02)
number of electron 560.0000219 magnetization
augmentation part 41.6818390 magnetization
Broyden mixing:
rms(total) = 0.98800E-01 rms(broyden)= 0.98372E-01
rms(prec ) = 0.11661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0947
2.5937 2.3434 1.0877 1.0877 1.0766 1.0766 0.8594 0.8594 0.4806 0.2882
0.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.87298305
-Hartree energ DENC = -78002.03564570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86184536
PAW double counting = 82353.50298391 -81956.95841955
entropy T*S EENTRO = 0.11697931
eigenvalues EBANDS = -5236.45946995
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38157258 eV
energy without entropy = -846.49855188 energy(sigma->0) = -846.42056568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) : 0.7150476E-02 (-0.5320848E-03)
number of electron 560.0000218 magnetization
augmentation part 41.6827982 magnetization
Broyden mixing:
rms(total) = 0.36377E-01 rms(broyden)= 0.35133E-01
rms(prec ) = 0.42210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0924
2.6781 2.5102 1.0832 1.0832 1.1403 1.1403 0.9581 0.7720 0.7720 0.3833
0.2940 0.2940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.87298305
-Hartree energ DENC = -78015.45411544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89323930
PAW double counting = 82335.90190168 -81939.33769423
entropy T*S EENTRO = 0.13014645
eigenvalues EBANDS = -5223.09805391
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37442210 eV
energy without entropy = -846.50456854 energy(sigma->0) = -846.41780425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) :-0.3563487E-02 (-0.6499389E-03)
number of electron 560.0000218 magnetization
augmentation part 41.6837802 magnetization
Broyden mixing:
rms(total) = 0.50924E-01 rms(broyden)= 0.50798E-01
rms(prec ) = 0.59426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0779
2.7785 2.5243 1.2377 1.2377 1.0931 1.0931 0.9086 0.9086 0.8276 0.4197
0.4197 0.2816 0.2816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.87298305
-Hartree energ DENC = -78019.53654950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90610612
PAW double counting = 82314.30869033 -81917.73549942
entropy T*S EENTRO = 0.13181957
eigenvalues EBANDS = -5219.04270673
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37798559 eV
energy without entropy = -846.50980515 energy(sigma->0) = -846.42192544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1122888E-02 (-0.1862343E-03)
number of electron 560.0000218 magnetization
augmentation part 41.6837264 magnetization
Broyden mixing:
rms(total) = 0.27573E-01 rms(broyden)= 0.27531E-01
rms(prec ) = 0.32448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1100
3.0737 2.4979 1.8436 1.1465 1.1465 1.0179 1.0179 0.7924 0.7924 0.5700
0.5700 0.4993 0.2855 0.2855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.87298305
-Hartree energ DENC = -78023.60446927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92362353
PAW double counting = 82321.47301156 -81924.89846589
entropy T*S EENTRO = 0.13039231
eigenvalues EBANDS = -5214.99110900
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37686270 eV
energy without entropy = -846.50725501 energy(sigma->0) = -846.42032680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2826026E-02 (-0.2890446E-03)
number of electron 560.0000218 magnetization
augmentation part 41.6834797 magnetization
Broyden mixing:
rms(total) = 0.12383E-01 rms(broyden)= 0.12268E-01
rms(prec ) = 0.15438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1207
3.3358 2.5570 2.1095 1.1435 1.1435 1.0385 1.0385 0.8714 0.8714 0.6106
0.6106 0.4544 0.4544 0.2854 0.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.87298305
-Hartree energ DENC = -78032.18087498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94480339
PAW double counting = 82352.94749754 -81956.37089461
entropy T*S EENTRO = 0.13326129
eigenvalues EBANDS = -5206.44363539
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37968873 eV
energy without entropy = -846.51295001 energy(sigma->0) = -846.42410915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1719084E-02 (-0.1130222E-03)
number of electron 560.0000218 magnetization
augmentation part 41.6832523 magnetization
Broyden mixing:
rms(total) = 0.11413E-01 rms(broyden)= 0.11405E-01
rms(prec ) = 0.14351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1321
3.4681 2.6580 2.1133 1.1696 1.1696 1.0959 1.0959 1.0422 0.8030 0.8030
0.6034 0.6034 0.4581 0.4581 0.2854 0.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.87298305
-Hartree energ DENC = -78035.63206886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95320454
PAW double counting = 82356.28204580 -81959.70508437
entropy T*S EENTRO = 0.13504057
eigenvalues EBANDS = -5203.00469953
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38140781 eV
energy without entropy = -846.51644838 energy(sigma->0) = -846.42642133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1908229E-02 (-0.2977235E-04)
number of electron 560.0000218 magnetization
augmentation part 41.6822163 magnetization
Broyden mixing:
rms(total) = 0.73735E-02 rms(broyden)= 0.73623E-02
rms(prec ) = 0.94077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2378
4.8710 2.7271 2.4414 1.4488 1.1500 1.1500 1.0403 1.0403 0.8582 0.8582
0.7208 0.6112 0.6112 0.4719 0.4719 0.2854 0.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.87298305
-Hartree energ DENC = -78038.79328945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96498603
PAW double counting = 82362.34089912 -81965.76702232
entropy T*S EENTRO = 0.13549359
eigenvalues EBANDS = -5199.85453706
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38331604 eV
energy without entropy = -846.51880963 energy(sigma->0) = -846.42848057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2138338E-02 (-0.2875748E-04)
number of electron 560.0000218 magnetization
augmentation part 41.6817933 magnetization
Broyden mixing:
rms(total) = 0.34366E-02 rms(broyden)= 0.33981E-02
rms(prec ) = 0.42651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2842
5.6234 2.7480 2.4183 1.4750 1.1433 1.1433 1.1768 1.1768 1.0047 1.0047
0.7374 0.7374 0.6154 0.6154 0.4628 0.4628 0.2854 0.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.87298305
-Hartree energ DENC = -78043.03341477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97449790
PAW double counting = 82375.70070512 -81979.12828807
entropy T*S EENTRO = 0.13666567
eigenvalues EBANDS = -5195.62577428
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38545438 eV
energy without entropy = -846.52212005 energy(sigma->0) = -846.43100960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.8643301E-03 (-0.3133024E-04)
number of electron 560.0000218 magnetization
augmentation part 41.6822988 magnetization
Broyden mixing:
rms(total) = 0.24736E-02 rms(broyden)= 0.24608E-02
rms(prec ) = 0.29221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2937
6.2139 2.7210 2.3285 1.7579 1.1417 1.1417 1.2079 1.2079 1.0197 0.7757
0.7757 0.7759 0.7759 0.6167 0.6167 0.4669 0.4669 0.2854 0.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.87298305
-Hartree energ DENC = -78044.47598732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97175298
PAW double counting = 82373.36339052 -81976.79067861
entropy T*S EENTRO = 0.13762071
eigenvalues EBANDS = -5194.18257104
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38631871 eV
energy without entropy = -846.52393942 energy(sigma->0) = -846.43219228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3251828E-03 (-0.9148721E-05)
number of electron 560.0000218 magnetization
augmentation part 41.6821603 magnetization
Broyden mixing:
rms(total) = 0.21939E-02 rms(broyden)= 0.21732E-02
rms(prec ) = 0.24384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
6.5164 2.7854 2.5103 1.6928 1.6928 1.1181 1.1181 1.0816 1.0816 0.7738
0.7738 0.8063 0.8063 0.7818 0.6107 0.6107 0.4635 0.4635 0.2854 0.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.87298305
-Hartree energ DENC = -78044.99236022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97199780
PAW double counting = 82371.80406820 -81975.23173003
entropy T*S EENTRO = 0.13779849
eigenvalues EBANDS = -5193.66657217
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38664389 eV
energy without entropy = -846.52444238 energy(sigma->0) = -846.43257672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1700645E-03 (-0.1236586E-05)
number of electron 560.0000218 magnetization
augmentation part 41.6822640 magnetization
Broyden mixing:
rms(total) = 0.25163E-02 rms(broyden)= 0.25124E-02
rms(prec ) = 0.28583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
7.4769 3.2903 2.5304 1.8925 1.8925 1.1144 1.1144 1.2001 1.2001 0.9108
0.9108 0.9414 0.8036 0.7700 0.7700 0.6135 0.6135 0.4647 0.4647 0.2854
0.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.87298305
-Hartree energ DENC = -78045.25467315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97150402
PAW double counting = 82374.35417183 -81977.78192809
entropy T*S EENTRO = 0.13788519
eigenvalues EBANDS = -5193.40392781
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38681395 eV
energy without entropy = -846.52469915 energy(sigma->0) = -846.43277569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) :-0.1805803E-03 (-0.2281842E-05)
number of electron 560.0000218 magnetization
augmentation part 41.6820125 magnetization
Broyden mixing:
rms(total) = 0.64413E-03 rms(broyden)= 0.63229E-03
rms(prec ) = 0.75434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4281
8.1474 3.4461 2.6093 2.0032 2.0032 1.1311 1.1311 1.1537 1.1537 0.8612
0.8612 1.0421 0.9240 0.7679 0.7679 0.6132 0.6132 0.6886 0.4646 0.4646
0.2854 0.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.87298305
-Hartree energ DENC = -78045.50456336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97286008
PAW double counting = 82374.85236634 -81978.28085635
entropy T*S EENTRO = 0.13814295
eigenvalues EBANDS = -5193.15509825
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38699453 eV
energy without entropy = -846.52513749 energy(sigma->0) = -846.43304219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.3681090E-04 (-0.1688738E-05)
number of electron 560.0000218 magnetization
augmentation part 41.6819834 magnetization
Broyden mixing:
rms(total) = 0.16306E-02 rms(broyden)= 0.16206E-02
rms(prec ) = 0.19220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3884
8.1687 3.5900 2.6043 1.9771 1.9771 1.3026 1.1313 1.1313 1.0338 1.0338
0.8686 0.8686 0.9357 0.7576 0.7576 0.6135 0.6135 0.2854 0.2854 0.4626
0.4626 0.5368 0.5368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.87298305
-Hartree energ DENC = -78045.53801031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97312960
PAW double counting = 82374.04962287 -81977.47782863
entropy T*S EENTRO = 0.13830352
eigenvalues EBANDS = -5193.12240243
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38703135 eV
energy without entropy = -846.52533486 energy(sigma->0) = -846.43313252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.7133815E-05 (-0.3660511E-06)
number of electron 560.0000218 magnetization
augmentation part 41.6819834 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.87298305
-Hartree energ DENC = -78045.46202009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97271713
PAW double counting = 82373.98478457 -81977.41305194
entropy T*S EENTRO = 0.13824488
eigenvalues EBANDS = -5193.19786707
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38703848 eV
energy without entropy = -846.52528336 energy(sigma->0) = -846.43312011
--------------------------------------------------------------------------------------------------------
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 -90.0793 2 -90.0987 3 -90.1377 4 -89.9036 5 -89.9183
6 -90.0900 7 -90.2382 8 -90.0234 9 -90.0473 10 -89.8038
11 -89.9036 12 -90.2125 13 -90.0877 14 -90.0859 15 -90.2117
16 -90.0594 17 -90.9775 18 -89.9071 19 -90.1635 20 -90.0585
21 -90.2493 22 -89.9962 23 -89.9802 24 -90.5330 25 -89.9086
26 -90.3405 27 -90.0703 28 -91.0939 29 -90.6363 30 -90.4541
31 -90.3865 32 -75.4575 33 -76.0777 34 -75.9720 35 -76.0132
36 -76.4512 37 -75.9192 38 -75.9637 39 -75.6060 40 -75.9710
41 -76.0778 42 -75.9919 43 -75.6880 44 -75.9617 45 -76.2380
46 -75.9350 47 -76.5386 48 -75.4393 49 -75.8979 50 -75.9238
51 -75.9389 52 -76.4385 53 -76.0488 54 -75.9840 55 -76.1464
56 -75.9779 57 -76.1041 58 -75.9880 59 -76.1846 60 -75.9185
61 -75.8892 62 -76.3921 63 -75.4462 64 -76.2656 65 -75.9339
66 -76.7124 67 -76.4829 68 -76.1874 69 -75.9313 70 -76.3823
71 -75.9906 72 -76.1757 73 -75.9841 74 -76.3021 75 -76.0049
76 -76.5239 77 -76.0536 78 -76.1839 79 -75.4433 80 -75.8538
81 -75.9132 82 -76.3827 83 -76.4888 84 -75.9827 85 -75.9651
86 -76.6846 87 -76.0011 88 -76.3080 89 -75.9971 90 -76.2474
91 -75.9305 92 -76.0252 93 -75.9444 94 -76.2129 95 -76.2948
96 -76.2548 97 -76.1579 98 -76.1989 99 -75.8135 100 -75.7271
101 -76.1200 102 -38.9372 103 -40.6817 104 -38.9505 105 -40.6622
106 -38.9196 107 -40.7068 108 -38.9373 109 -40.7151 110 -40.2201
111 -40.2319 112 -40.4317 113 -40.0785 114 -39.9415 115 -40.0087
116 -40.3176 117 -40.3627
E-fermi : -2.2886 XC(G=0): -6.1308 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1997 2.00000
2 -21.6799 2.00000
3 -21.6373 2.00000
4 -21.5361 2.00000
5 -21.5012 2.00000
6 -21.3954 2.00000
7 -21.3676 2.00000
8 -21.3294 2.00000
9 -21.2997 2.00000
10 -21.2827 2.00000
11 -21.2567 2.00000
12 -21.2384 2.00000
13 -21.2149 2.00000
14 -21.1153 2.00000
15 -21.0911 2.00000
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19 -20.8636 2.00000
20 -20.8001 2.00000
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23 -20.7318 2.00000
24 -20.6900 2.00000
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27 -20.4495 2.00000
28 -20.4202 2.00000
29 -20.3499 2.00000
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31 -20.2917 2.00000
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35 -20.1869 2.00000
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42 -19.9531 2.00000
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55 -19.6702 2.00000
56 -19.6517 2.00000
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58 -19.6402 2.00000
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60 -19.6197 2.00000
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67 -19.5475 2.00000
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79 -10.6104 2.00000
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94 -8.8863 2.00000
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99 -8.7024 2.00000
100 -8.6201 2.00000
101 -8.5486 2.00000
102 -8.4975 2.00000
103 -8.4573 2.00000
104 -8.3233 2.00000
105 -8.2880 2.00000
106 -8.2550 2.00000
107 -8.1955 2.00000
108 -8.1225 2.00000
109 -8.0089 2.00000
110 -7.9992 2.00000
111 -7.9894 2.00000
112 -7.9700 2.00000
113 -7.9001 2.00000
114 -7.8764 2.00000
115 -7.8613 2.00000
116 -7.8138 2.00000
117 -7.8017 2.00000
118 -7.7858 2.00000
119 -7.7446 2.00000
120 -7.7042 2.00000
121 -7.6825 2.00000
122 -7.6527 2.00000
123 -7.6350 2.00000
124 -7.5929 2.00000
125 -7.5883 2.00000
126 -7.5266 2.00000
127 -7.5094 2.00000
128 -7.4806 2.00000
129 -7.4696 2.00000
130 -7.4542 2.00000
131 -7.4388 2.00000
132 -7.3830 2.00000
133 -7.3427 2.00000
134 -7.3203 2.00000
135 -7.3119 2.00000
136 -7.2392 2.00000
137 -7.1935 2.00000
138 -7.1658 2.00000
139 -7.0086 2.00000
140 -6.9409 2.00000
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142 -6.3552 2.00000
143 -6.0594 2.00000
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145 -5.7213 2.00000
146 -5.7126 2.00000
147 -5.6433 2.00000
148 -5.5831 2.00000
149 -5.5159 2.00000
150 -5.4720 2.00000
151 -5.4333 2.00000
152 -5.3962 2.00000
153 -5.3680 2.00000
154 -5.3405 2.00000
155 -5.3167 2.00000
156 -5.2903 2.00000
157 -5.2839 2.00000
158 -5.2544 2.00000
159 -5.2416 2.00000
160 -5.2248 2.00000
161 -5.2041 2.00000
162 -5.1891 2.00000
163 -5.1348 2.00000
164 -5.1200 2.00000
165 -5.1064 2.00000
166 -5.0893 2.00000
167 -5.0865 2.00000
168 -5.0052 2.00000
169 -4.9836 2.00000
170 -4.9443 2.00000
171 -4.9205 2.00000
172 -4.8933 2.00000
173 -4.8755 2.00000
174 -4.8362 2.00000
175 -4.8134 2.00000
176 -4.8101 2.00000
177 -4.7817 2.00000
178 -4.7444 2.00000
179 -4.6972 2.00000
180 -4.6956 2.00000
181 -4.6602 2.00000
182 -4.6366 2.00000
183 -4.6341 2.00000
184 -4.6106 2.00000
185 -4.5735 2.00000
186 -4.5664 2.00000
187 -4.5507 2.00000
188 -4.5273 2.00000
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190 -4.5023 2.00000
191 -4.4927 2.00000
192 -4.4433 2.00000
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194 -4.4053 2.00000
195 -4.3882 2.00000
196 -4.3826 2.00000
197 -4.3506 2.00000
198 -4.3349 2.00000
199 -4.3119 2.00000
200 -4.2648 2.00000
201 -4.2374 2.00000
202 -4.2141 2.00000
203 -4.1859 2.00000
204 -4.1537 2.00000
205 -4.1317 2.00000
206 -4.1265 2.00000
207 -4.0994 2.00000
208 -4.0765 2.00000
209 -4.0718 2.00000
210 -4.0517 2.00000
211 -4.0314 2.00000
212 -4.0149 2.00000
213 -3.9757 2.00000
214 -3.9503 2.00000
215 -3.9028 2.00000
216 -3.8657 2.00000
217 -3.8589 2.00000
218 -3.7994 2.00000
219 -3.7927 2.00000
220 -3.7695 2.00000
221 -3.7586 2.00000
222 -3.7573 2.00000
223 -3.7382 2.00000
224 -3.6910 2.00000
225 -3.6649 2.00000
226 -3.6382 2.00000
227 -3.6140 2.00000
228 -3.6056 2.00000
229 -3.5909 2.00000
230 -3.5714 2.00000
231 -3.5479 2.00000
232 -3.5374 2.00000
233 -3.5267 2.00000
234 -3.5237 2.00000
235 -3.4668 2.00000
236 -3.4382 2.00000
237 -3.4083 2.00000
238 -3.3954 2.00000
239 -3.3811 2.00000
240 -3.3516 2.00000
241 -3.3486 2.00000
242 -3.3248 2.00000
243 -3.2832 2.00000
244 -3.2691 2.00000
245 -3.2552 2.00000
246 -3.2243 2.00000
247 -3.1868 2.00000
248 -3.1680 2.00000
249 -3.1444 2.00000
250 -3.1388 2.00000
251 -3.1188 2.00000
252 -3.1066 2.00000
253 -3.0819 2.00000
254 -3.0661 2.00000
255 -3.0475 2.00000
256 -2.9997 2.00001
257 -2.9809 2.00001
258 -2.9480 2.00003
259 -2.9428 2.00004
260 -2.9366 2.00005
261 -2.9257 2.00006
262 -2.9051 2.00012
263 -2.8684 2.00033
264 -2.8645 2.00036
265 -2.8450 2.00060
266 -2.8327 2.00082
267 -2.7701 2.00347
268 -2.7354 2.00700
269 -2.7209 2.00917
270 -2.6539 2.02687
271 -2.6449 2.03033
272 -2.6043 2.04813
273 -2.5556 2.06772
274 -2.5313 2.07088
275 -2.5099 2.06585
276 -2.4804 2.04060
277 -2.4405 1.95790
278 -2.4353 1.94199
279 -2.3977 1.78773
280 -2.3786 1.68275
281 2.6580 -0.00000
282 3.1277 0.00000
283 3.6585 0.00000
284 4.0393 0.00000
285 4.3849 0.00000
286 4.4087 0.00000
287 4.4808 0.00000
288 4.5724 0.00000
289 4.6396 0.00000
290 4.8366 0.00000
291 4.9453 0.00000
292 5.0214 0.00000
293 5.1180 0.00000
294 5.3011 0.00000
295 5.3086 0.00000
296 5.3847 0.00000
297 5.4173 0.00000
298 5.4486 0.00000
299 5.5343 0.00000
300 5.5528 0.00000
301 5.5877 0.00000
302 5.6986 0.00000
303 5.7753 0.00000
304 5.8468 0.00000
305 5.8537 0.00000
306 5.9444 0.00000
307 6.0273 0.00000
308 6.0934 0.00000
309 6.1547 0.00000
310 6.2152 0.00000
311 6.2405 0.00000
312 6.2921 0.00000
313 6.3503 0.00000
314 6.3542 0.00000
315 6.4146 0.00000
316 6.4628 0.00000
317 6.4753 0.00000
318 6.5045 0.00000
319 6.5576 0.00000
320 6.5711 0.00000
321 6.6068 0.00000
322 6.6123 0.00000
323 6.6522 0.00000
324 6.6898 0.00000
325 6.7078 0.00000
326 6.7553 0.00000
327 6.8033 0.00000
328 6.8050 0.00000
329 6.8720 0.00000
330 6.8914 0.00000
331 6.9304 0.00000
332 6.9411 0.00000
333 6.9464 0.00000
334 7.0095 0.00000
335 7.0432 0.00000
336 7.0597 0.00000
337 7.1023 0.00000
338 7.1125 0.00000
339 7.1763 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1795 2.00000
2 -21.7430 2.00000
3 -21.5766 2.00000
4 -21.5176 2.00000
5 -21.4754 2.00000
6 -21.4441 2.00000
7 -21.3990 2.00000
8 -21.3360 2.00000
9 -21.2853 2.00000
10 -21.2414 2.00000
11 -21.2391 2.00000
12 -21.2152 2.00000
13 -21.1679 2.00000
14 -21.1391 2.00000
15 -21.1259 2.00000
16 -21.1047 2.00000
17 -21.0531 2.00000
18 -21.0128 2.00000
19 -20.8214 2.00000
20 -20.7542 2.00000
21 -20.7245 2.00000
22 -20.7212 2.00000
23 -20.6762 2.00000
24 -20.6248 2.00000
25 -20.5038 2.00000
26 -20.4696 2.00000
27 -20.4642 2.00000
28 -20.4390 2.00000
29 -20.4104 2.00000
30 -20.3740 2.00000
31 -20.2877 2.00000
32 -20.2632 2.00000
33 -20.2325 2.00000
34 -20.1689 2.00000
35 -20.1580 2.00000
36 -20.1369 2.00000
37 -20.1345 2.00000
38 -20.0898 2.00000
39 -20.0503 2.00000
40 -20.0412 2.00000
41 -19.9802 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength 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 57481.87808 57438.75002-68883.94381 7.50281 309.91012 -154.43359
Hartree 67585.17086 67209.99777-56750.42739 31.96640 303.31544 -43.83021
E(xc) -2611.14035 -2609.43321 -2610.82359 0.79782 -0.14011 -0.32854
Local ************************117744.71579 -15.74493 -615.60567 155.41023
n-local -803.87588 -795.22039 -780.09227 -9.11344 -0.92362 -4.57467
augment 337.07477 331.36808 328.88774 -0.34536 0.27852 3.14429
Kinetic 10558.52441 10466.88049 10426.39070 -7.46417 3.43409 46.91062
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.1010290 -25.1835192 -41.6956423 7.5991360 0.2687750 2.2981208
in kB -11.5966315 -18.1382191 -30.0309377 5.4732141 0.1935829 1.6552023
external PRESSURE = -19.9219294 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
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0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
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0.553E+01 -.823E+02 0.643E+03 -.834E+01 0.102E+03 -.637E+03 0.274E+01 -.197E+02 -.511E+01 0.419E-03 -.779E-03 0.385E-02
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0.148E+02 0.213E+03 -.903E+03 -.210E+02 -.235E+03 0.919E+03 0.614E+01 0.223E+02 -.158E+02 0.428E-04 -.407E-03 -.851E-02
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0.484E+02 0.625E+02 -.184E+03 -.626E+02 -.757E+02 0.169E+03 0.133E+02 0.135E+02 0.173E+02 -.721E-03 0.956E-03 -.114E-01
0.120E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 0.505E-03 0.149E-03 0.386E-02
0.256E+02 0.154E+02 -.389E+03 -.358E+02 -.877E+01 0.401E+03 0.101E+02 -.663E+01 -.121E+02 -.349E-03 0.161E-02 -.113E-01
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0.585E+02 -.114E+03 -.646E+03 -.758E+02 0.115E+03 0.626E+03 0.171E+02 -.928E+00 0.194E+02 -.526E-03 0.259E-02 -.160E-01
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0.465E+02 -.137E+03 -.816E+03 -.203E+02 0.123E+03 0.809E+03 -.261E+02 0.137E+02 0.548E+01 -.402E-02 -.949E-03 -.102E-01
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-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.375E-03 0.938E-04 0.195E-02
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.214E-03 -.533E-03 0.136E-02
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.772E-04 -.167E-03 0.206E-02
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.264E-03 -.783E-03 0.160E-02
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.417E-04 0.570E-04 0.202E-02
-.300E+02 0.427E+02 -.295E+02 0.354E+02 -.461E+02 0.251E+02 -.537E+01 0.352E+01 0.442E+01 0.821E-04 -.210E-03 -.202E-02
0.463E+02 0.545E+02 -.943E+02 -.522E+02 -.592E+02 0.909E+02 0.578E+01 0.466E+01 0.340E+01 0.477E-04 0.514E-03 -.139E-02
0.509E+02 -.744E+02 -.147E+03 -.561E+02 0.807E+02 0.146E+03 0.527E+01 -.630E+01 0.398E+00 0.627E-04 0.907E-03 -.772E-03
-.254E+02 0.753E+02 -.160E+03 0.279E+02 -.831E+02 0.161E+03 -.238E+01 0.777E+01 -.351E+00 0.143E-03 -.463E-03 -.897E-03
0.263E+02 -.343E+01 -.197E+03 -.304E+02 0.801E+00 0.204E+03 0.412E+01 0.266E+01 -.652E+01 0.150E-04 -.328E-03 -.937E-03
-.797E+02 -.494E+02 -.154E+03 0.864E+02 0.543E+02 0.154E+03 -.660E+01 -.497E+01 -.443E+00 0.557E-02 0.368E-02 0.115E-02
-.140E+02 -.162E+02 -.195E+03 0.172E+02 0.162E+02 0.203E+03 -.304E+01 -.121E+00 -.780E+01 -.127E-02 0.709E-03 0.313E-02
0.492E+02 -.685E+02 -.203E+03 -.522E+02 0.728E+02 0.211E+03 0.268E+01 -.401E+01 -.730E+01 -.977E-03 0.746E-03 -.245E-03
-----------------------------------------------------------------------------------------------
-.950E+02 -.794E+02 0.502E+02 0.597E-12 -.554E-12 -.145E-11 0.950E+02 0.794E+02 -.497E+02 -.146E-01 -.910E-02 -.436E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.040668 0.048954 0.030141
3.59852 1.21201 7.19910 -0.066735 -0.052593 0.029280
2.94754 0.87108 14.27254 0.050397 0.037869 0.076116
0.93550 3.87752 3.50982 -0.016142 -0.009701 0.092097
0.86725 3.72603 10.84013 -0.261309 0.312221 -0.751777
3.38170 3.61775 5.35951 0.016071 0.013089 0.077499
3.32664 3.39015 12.57219 0.181421 0.125411 0.010810
1.21249 6.15458 8.95201 -0.047508 -0.167343 0.111006
3.65594 6.08705 7.18763 0.019498 0.023692 0.119896
3.08595 5.79810 14.37616 0.081551 -0.013995 0.131593
1.06302 8.73520 3.43736 0.017578 -0.007738 0.095763
0.81718 8.54004 10.86348 0.154115 -0.034102 -0.118482
3.46113 8.49872 5.35635 -0.001284 -0.049554 0.101169
3.31986 8.20467 12.62282 -0.000984 -0.083134 -0.169802
6.04509 1.69179 9.06343 0.065955 -0.076614 -0.230194
8.42924 0.96791 7.22369 0.076153 -0.001693 0.001398
7.88798 1.21342 14.47444 0.045772 -0.048943 -0.072072
5.77098 3.59982 3.48316 0.011853 0.022712 0.078896
5.80366 4.14238 10.80307 -0.203885 0.882009 -0.256091
8.20936 3.39079 5.37960 0.034076 -0.003971 0.103361
8.12375 3.44558 12.56077 -0.018871 0.108709 -0.022568
6.11699 6.61877 9.02632 -0.057973 -0.079973 0.118128
8.49158 5.89577 7.15046 -0.007967 0.033859 0.095460
7.91980 6.42660 15.32316 0.148939 0.192388 -0.022269
5.84218 8.47711 3.46119 -0.001287 0.012893 0.087042
5.70641 9.01642 10.85556 0.379930 -0.678921 0.528736
8.30775 8.28976 5.30811 0.003746 -0.012774 0.124587
8.13963 8.33808 12.78292 0.080147 0.127675 -0.061603
9.38309 3.78879 15.25114 0.069953 0.080747 -0.074563
5.25134 2.20247 15.29043 -0.032822 -0.100121 -0.161539
5.78556 4.92078 16.83546 0.213491 -0.058589 0.258015
0.65333 0.17188 2.42458 -0.010220 -0.011557 -0.035114
0.74994 0.30361 10.27605 -0.116191 0.014879 -0.096346
2.89341 2.36961 6.29161 -0.002936 0.041295 -0.022403
2.95225 1.82278 12.93861 0.011089 0.029398 -0.061516
1.46045 2.64167 2.52413 0.009190 0.007258 -0.044369
1.47769 2.71859 9.72552 -0.029948 -0.111255 -0.058004
4.03057 4.79419 6.27937 0.009478 -0.111818 -0.063383
3.43492 4.29038 13.92858 -0.005908 -0.036728 0.059854
4.48867 3.03385 4.31613 0.058198 -0.022260 -0.052666
4.32554 3.67707 11.26406 -0.520588 -0.715831 1.268202
2.12600 4.26732 4.55778 -0.075096 0.019705 -0.056271
1.88653 3.95791 12.04033 -0.040673 0.002055 0.024754
2.56083 0.70821 8.35057 0.042840 -0.002654 -0.028740
1.46391 0.71157 14.92963 -0.026128 -0.021399 -0.024499
0.09234 1.43359 7.87808 -0.026036 0.024414 -0.043158
8.74346 2.25623 15.42409 -0.069406 0.003611 0.046246
0.45069 5.09392 2.57366 0.006093 -0.001884 -0.021479
0.64666 5.15975 10.10701 -0.246101 0.133346 -0.355725
2.96019 7.25541 6.28748 -0.024741 0.085681 -0.072093
3.63068 6.70646 13.13425 -0.024426 0.055195 0.030367
1.57142 7.45479 2.50207 0.003243 -0.013375 -0.035724
1.35941 7.60751 9.65855 -0.022509 0.101721 0.073395
4.06550 9.69238 6.28906 0.018162 -0.064131 -0.044230
3.64498 9.21010 13.85782 -0.000322 -0.045103 0.089989
4.59993 7.91068 4.35144 0.060464 0.007850 -0.047788
4.24174 8.50351 11.33393 0.297918 0.204591 -0.353179
2.23129 9.13437 4.50555 -0.071134 0.022328 -0.057541
1.77056 8.45270 12.17824 0.116972 0.018688 0.108874
2.65578 5.64968 8.40041 0.025242 0.022144 -0.057452
0.23574 6.28246 7.66394 0.006913 0.048730 -0.059394
8.99777 5.27538 15.90398 0.022354 -0.033388 -0.002807
5.39286 9.64919 2.45196 0.026040 -0.018281 -0.030246
5.56414 0.80571 10.34677 0.081431 -0.053882 0.260995
7.92117 1.92295 6.01240 -0.025839 0.064879 -0.029673
7.61040 1.96331 13.03726 -0.022499 -0.010700 0.054527
6.29447 2.33133 2.54012 -0.008039 -0.006577 -0.034240
6.37552 3.18754 9.61375 0.068212 -0.058273 0.197208
8.52188 4.35878 6.64657 -0.008333 -0.109166 -0.090309
8.94607 4.18664 13.73023 -0.044662 -0.003027 0.032827
9.45771 3.23266 4.35854 0.093351 -0.016233 -0.080502
9.17844 3.20512 11.41567 1.092961 -0.331088 -1.733021
6.93539 3.97313 4.56129 -0.070010 0.020497 -0.053952
6.83977 4.26343 12.05400 0.046162 -0.031599 0.021777
7.34988 0.97375 8.43341 -0.100308 0.027749 0.067513
6.47604 1.05845 15.30840 -0.010307 -0.037778 0.029776
4.90850 1.83569 7.92020 0.041775 0.014959 0.056459
3.81422 1.47929 15.52779 -0.052444 -0.013152 -0.015525
5.35614 4.78866 2.48025 0.012828 0.010637 -0.048741
5.68422 5.66589 10.26642 -0.199026 0.039898 -0.330684
8.00619 6.80270 5.89388 -0.017436 0.077916 -0.071588
8.04005 7.00849 13.76436 0.028448 -0.079943 0.003580
6.33458 7.19421 2.52223 0.012206 0.002301 -0.032146
6.27448 8.11851 9.63065 -0.017673 0.129107 -0.044191
8.62408 9.22829 6.60010 0.003461 -0.074413 -0.062063
8.56733 9.53951 13.94021 0.055684 0.002555 -0.004398
9.55504 8.15649 4.28762 0.094625 -0.005986 -0.075248
9.08290 8.09782 11.38952 -1.040982 0.261491 2.146178
7.03777 8.88650 4.49301 -0.086457 0.050265 -0.078333
6.71073 8.84432 12.16972 -0.103936 0.012718 -0.076755
7.51958 6.08489 8.43223 -0.000488 -0.013183 -0.031107
6.47201 5.72453 15.55810 -0.208981 -0.005633 0.050394
5.02470 6.66391 7.83341 -0.032631 0.017987 -0.083336
3.94815 5.92382 15.77591 0.110983 -0.334928 -0.753925
5.36709 3.40749 16.34814 -0.026199 0.149342 0.046523
5.26820 2.70083 13.71225 -0.006776 -0.011083 0.022441
8.15075 7.65487 16.39564 -0.038829 -0.036134 -0.018697
1.17008 3.59441 15.76027 -0.033388 0.025045 0.008968
1.56461 6.33235 14.63923 0.016582 -0.013368 0.036375
7.02296 4.53694 17.91443 0.103851 0.051419 -0.057526
4.77117 5.68260 17.93666 0.078057 -0.064696 -0.128319
0.96103 1.11568 2.52083 -0.000395 -0.003218 0.005619
1.90207 2.92574 1.70741 0.007027 -0.011852 0.018976
0.89076 5.98822 2.57460 -0.000350 -0.007903 0.010953
2.00258 7.70348 1.66802 0.001132 -0.009683 0.034753
5.72800 0.84158 2.53904 0.001659 -0.012951 -0.012127
6.67070 2.59686 1.68494 0.001591 -0.005788 0.023485
5.73064 5.71084 2.54542 0.005977 -0.006432 0.008288
6.72419 7.44694 1.66909 0.008107 -0.013103 0.030903
5.95680 2.24257 13.17839 -0.015226 0.048075 0.014704
0.78621 0.15446 14.49991 -0.043726 -0.001638 0.005008
7.51426 8.38826 16.32204 0.094421 -0.000595 0.049388
1.43546 2.65176 15.78888 0.037684 0.006788 0.006975
1.09333 5.99717 15.42578 -0.025650 0.026791 -0.045056
7.78449 5.14066 17.94921 0.017126 -0.051214 -0.057959
5.14326 5.68544 18.83254 0.132240 -0.118063 0.051822
3.62645 6.37588 16.55967 -0.302036 0.337167 0.445419
-----------------------------------------------------------------------------------
total drift: 0.002404 -0.012056 0.055957
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3870384795 eV
energy without entropy= -846.5252833581 energy(sigma->0) = -846.43312011
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.986 0.503 2.120
4 0.627 0.982 0.504 2.113
5 0.625 0.999 0.533 2.156
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.477 2.015
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.988 0.502 2.119
11 0.627 0.983 0.505 2.115
12 0.621 0.985 0.519 2.124
13 0.619 0.974 0.508 2.102
14 0.627 0.997 0.526 2.149
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.474 2.041
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.520 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.937 0.462 2.017
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.519 2.116
28 0.597 0.883 0.425 1.905
29 0.623 0.955 0.474 2.051
30 0.623 0.969 0.491 2.084
31 0.606 0.912 0.446 1.964
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.976 0.006 4.219
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.236 3.007 0.006 4.250
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.239 3.007 0.006 4.252
44 1.235 2.992 0.006 4.232
45 1.240 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.962 0.006 4.205
48 1.239 2.972 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.238 2.992 0.006 4.236
52 1.238 2.971 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.232 3.005 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.953 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.996 0.007 4.244
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.231 3.006 0.005 4.242
76 1.240 2.954 0.006 4.200
77 1.231 3.005 0.005 4.241
78 1.242 2.973 0.007 4.223
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.965 0.004 4.197
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.947 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.238 2.951 0.005 4.195
89 1.233 2.993 0.005 4.232
90 1.229 2.982 0.004 4.216
91 1.231 3.009 0.005 4.244
92 1.239 2.976 0.006 4.221
93 1.230 3.008 0.005 4.243
94 1.239 2.990 0.010 4.239
95 1.227 3.000 0.004 4.232
96 1.246 2.978 0.011 4.234
97 1.245 2.950 0.011 4.205
98 1.246 2.956 0.011 4.213
99 1.244 2.962 0.011 4.216
100 1.247 2.940 0.010 4.197
101 1.247 2.945 0.011 4.203
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.153 0.006 0.000 0.159
116 0.155 0.006 0.000 0.161
117 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 108.12 239.28 16.09 363.49
total amount of memory used by VASP MPI-rank0 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. 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): 1068.976
User time (sec): 847.919
System time (sec): 221.057
Elapsed time (sec): 1069.144
Maximum memory used (kb): 945716.
Average memory used (kb): N/A
Minor page faults: 318043
Major page faults: 0
Voluntary context switches: 24888