./iterations/neb0_image07_iter4_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 2025.06.30 20:32:29
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.349 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 0.320 0.596 0.615- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 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 0.840 0.539- 51 1.61 57 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 0.813 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.657 0.652- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.545 0.216 0.652- 95 1.60 78 1.62 96 1.64 76 1.67
31 0.609 0.491 0.713- 100 1.57 95 1.61 92 1.62
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 0.305 0.188 0.553- 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 0.355 0.440 0.595- 10 1.62 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.67
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.406 0.514- 5 1.60 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.151 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.376 0.688 0.561- 14 1.61 10 1.64
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 0.373 0.943 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 0.930 0.543 0.678- 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 0.782 0.200 0.556- 21 1.64 17 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.917 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.57 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.67
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.149 0.663- 30 1.62 3 1.65
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.828 0.719 0.586- 28 1.65 24 1.66
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.593- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.68
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.673 0.572 0.659- 31 1.62 24 1.63
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.613 0.677- 10 1.66
95 0.568 0.335 0.698- 30 1.60 31 1.61
96 0.544 0.274 0.586- 110 0.98 30 1.64
97 0.830 0.781 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.163 0.649 0.624- 114 0.98 10 1.63
100 0.723 0.459 0.759- 115 0.94 31 1.57
101 0.480 0.609 0.775- 116 1.02
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.614 0.231 0.562- 96 0.98
111 0.082 0.017 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.97
113 0.147 0.268 0.674- 98 0.98
114 0.112 0.615 0.657- 99 0.98
115 0.803 0.508 0.768- 100 0.94
116 0.531 0.576 0.810- 101 1.02
117 0.362 0.694 0.717-
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
0.303967840 0.089028660 0.609222410
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.341715650 0.349029280 0.536915440
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.320451310 0.595865690 0.615075300
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341302300 0.840473380 0.538833100
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.813025700 0.121553230 0.616565010
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833813020 0.353414350 0.536101570
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.816598040 0.657091380 0.652130250
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836697330 0.856020760 0.545000280
0.964682930 0.387977130 0.650692870
0.544672330 0.215736870 0.651888660
0.609362830 0.491003360 0.713199890
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.305176950 0.187876590 0.552681380
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.355206580 0.439938560 0.595256410
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193524090 0.406196300 0.514207730
0.262802610 0.072679470 0.356440280
0.151252770 0.073756950 0.637088810
0.009476160 0.147120430 0.336272340
0.896323740 0.230679180 0.657804790
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.375554770 0.687983760 0.561128020
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373229490 0.943471930 0.591888710
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182490710 0.866608900 0.519712420
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.930321500 0.543114970 0.677531020
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782189780 0.200298310 0.555878250
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917022870 0.429337930 0.586219720
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701550100 0.436555740 0.514652310
0.754273190 0.099930330 0.359976310
0.668030500 0.096538190 0.651220690
0.503729170 0.188385610 0.338070050
0.394686720 0.148993910 0.662937150
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.828204230 0.718705680 0.586348020
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885819360 0.978241300 0.593444410
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689059690 0.907960380 0.519379810
0.771688900 0.624455430 0.359925960
0.673262020 0.572055430 0.659170500
0.515654500 0.683876040 0.334365410
0.401522510 0.612559580 0.677014170
0.568263650 0.334986430 0.697977280
0.543514860 0.273630090 0.585984900
0.830314110 0.780827210 0.698980800
0.120844720 0.365420760 0.672496030
0.162776650 0.648652530 0.623727160
0.722847120 0.459215830 0.758842310
0.480343450 0.609078870 0.774746730
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
0.614117490 0.230897280 0.561913550
0.081534780 0.016735740 0.618697550
0.769107700 0.859065030 0.695136970
0.146861430 0.268284240 0.673582980
0.112373090 0.615315240 0.656914680
0.802895100 0.507888430 0.767815610
0.530798160 0.576042720 0.810267490
0.362238880 0.693833160 0.717099400
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
0.30396784 0.08902866 0.60922241
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34171565 0.34902928 0.53691544
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.32045131 0.59586569 0.61507530
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34130230 0.84047338 0.53883310
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81302570 0.12155323 0.61656501
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83381302 0.35341435 0.53610157
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81659804 0.65709138 0.65213025
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83669733 0.85602076 0.54500028
0.96468293 0.38797713 0.65069287
0.54467233 0.21573687 0.65188866
0.60936283 0.49100336 0.71319989
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30517695 0.18787659 0.55268138
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35520658 0.43993856 0.59525641
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19352409 0.40619630 0.51420773
0.26280261 0.07267947 0.35644028
0.15125277 0.07375695 0.63708881
0.00947616 0.14712043 0.33627234
0.89632374 0.23067918 0.65780479
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37555477 0.68798376 0.56112802
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37322949 0.94347193 0.59188871
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18249071 0.86660890 0.51971242
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.93032150 0.54311497 0.67753102
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78218978 0.20029831 0.55587825
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91702287 0.42933793 0.58621972
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70155010 0.43655574 0.51465231
0.75427319 0.09993033 0.35997631
0.66803050 0.09653819 0.65122069
0.50372917 0.18838561 0.33807005
0.39468672 0.14899391 0.66293715
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82820423 0.71870568 0.58634802
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88581936 0.97824130 0.59344441
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68905969 0.90796038 0.51937981
0.77168890 0.62445543 0.35992596
0.67326202 0.57205543 0.65917050
0.51565450 0.68387604 0.33436541
0.40152251 0.61255958 0.67701417
0.56826365 0.33498643 0.69797728
0.54351486 0.27363009 0.58598490
0.83031411 0.78082721 0.69898080
0.12084472 0.36542076 0.67249603
0.16277665 0.64865253 0.62372716
0.72284712 0.45921583 0.75884231
0.48034345 0.60907887 0.77474673
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
0.61411749 0.23089728 0.56191355
0.08153478 0.01673574 0.61869755
0.76910770 0.85906503 0.69513697
0.14686143 0.26828424 0.67358298
0.11237309 0.61531524 0.65691468
0.80289510 0.50788843 0.76781561
0.53079816 0.57604272 0.81026749
0.36223888 0.69383316 0.71709940
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.96195990 0.86752375 14.27266767
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.32978664 3.40105299 12.57868312
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.12258011 5.80630596 14.40978730
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32575883 8.18984157 12.62360944
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.92238259 1.18445357 14.44468775
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12494089 3.44378252 12.55961603
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.95719261 6.40290868 15.27789882
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15304653 8.34134021 12.76809216
9.40017917 3.78057331 15.24422434
5.30746148 2.10220910 15.27223892
5.93782641 4.78449386 16.70861880
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.97374186 1.83072961 12.94804251
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.46124658 4.28690211 13.94547669
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88576066 3.95810673 12.04669415
2.56083273 0.70821201 8.35056882
1.47385539 0.71871132 14.92551277
0.09233874 1.43358855 7.87808077
8.73406535 2.24781175 15.41084012
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.65952586 6.70393391 13.14592769
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.63686758 9.19349240 13.86657929
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77824788 8.44451444 12.17565627
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.06535040 5.29228606 15.87297993
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62190752 1.95177083 13.02293776
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.93576429 4.18360618 13.73376801
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83612867 4.25393883 12.05710963
7.34987933 0.97375311 8.43340980
6.50950296 0.94069902 15.25658993
4.90849823 1.83568967 7.92019695
3.84595370 1.45184434 15.53107941
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.07028704 7.00329813 13.73677378
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.63170731 9.53229626 13.90302574
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71441812 8.84745649 12.16786399
7.51958358 6.08489354 8.43223021
6.56048057 5.57429117 15.44283554
5.02470246 6.66390697 7.83340583
3.91256382 5.96897657 15.86087133
5.53734285 3.26421497 16.35198836
5.29618272 2.66633916 13.72826672
8.09084639 7.60863020 16.37549851
1.17754962 3.56077682 15.75502179
1.58614777 6.32067782 14.61248031
7.04365365 4.47474600 17.77791481
4.68062029 5.93505941 18.15051847
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
5.98415734 2.24993698 13.16433084
0.79450099 0.16307841 14.49464822
7.49443154 8.37100455 16.28544649
1.43106477 2.61424749 15.78048651
1.09499935 5.99582860 15.38998691
7.82366678 4.94902739 17.98813841
5.17226713 5.61314460 18.98268747
3.52977156 6.76093234 16.79997527
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4229847E+04 (-0.2385402E+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 = 46083.34928196
-Hartree energ DENC = -76202.23773949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.09661193
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02081202
eigenvalues EBANDS = -1923.44231953
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.84656329 eV
energy without entropy = 4229.82575127 energy(sigma->0) = 4229.83962595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4651644E+04 (-0.4550890E+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 = 46083.34928196
-Hartree energ DENC = -76202.23773949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.09661193
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01334072
eigenvalues EBANDS = -6575.07883654
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.79742502 eV
energy without entropy = -421.81076573 energy(sigma->0) = -421.80187192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5177596E+03 (-0.5154168E+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 = 46083.34928196
-Hartree energ DENC = -76202.23773949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.09661193
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160829
eigenvalues EBANDS = -7092.83666952
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -939.55699042 eV
energy without entropy = -939.56859871 energy(sigma->0) = -939.56085985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1250808E+02 (-0.1246056E+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 = 46083.34928196
-Hartree energ DENC = -76202.23773949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.09661193
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159619
eigenvalues EBANDS = -7105.34473908
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.06507209 eV
energy without entropy = -952.07666827 energy(sigma->0) = -952.06893748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4139387E+00 (-0.4133787E+00)
number of electron 560.0000329 magnetization
augmentation part 51.8546182 magnetization
Broyden mixing:
rms(total) = 0.81282E+01 rms(broyden)= 0.81227E+01
rms(prec ) = 0.84414E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.34928196
-Hartree energ DENC = -76202.23773949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.09661193
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159616
eigenvalues EBANDS = -7105.75867774
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.47901078 eV
energy without entropy = -952.49060693 energy(sigma->0) = -952.48287616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082549E+03 (-0.4720385E+02)
number of electron 560.0000277 magnetization
augmentation part 42.1414537 magnetization
Broyden mixing:
rms(total) = 0.37730E+01 rms(broyden)= 0.37707E+01
rms(prec ) = 0.38061E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1290
1.1290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.34928196
-Hartree energ DENC = -77514.62805242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.94920144
PAW double counting = 45872.12779462 -45475.45803008
entropy T*S EENTRO = 0.01159596
eigenvalues EBANDS = -5745.29311082
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.22414836 eV
energy without entropy = -844.23574431 energy(sigma->0) = -844.22801368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) : 0.5299974E+00 (-0.1451180E+01)
number of electron 560.0000275 magnetization
augmentation part 41.5176796 magnetization
Broyden mixing:
rms(total) = 0.14639E+01 rms(broyden)= 0.14637E+01
rms(prec ) = 0.14923E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
1.2717 1.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.34928196
-Hartree energ DENC = -77721.91163312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.59108711
PAW double counting = 65379.76350454 -64982.66907611
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5548.54608218
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.69415100 eV
energy without entropy = -843.70574682 energy(sigma->0) = -843.69801627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3542136E+00 (-0.9473920E-01)
number of electron 560.0000276 magnetization
augmentation part 41.6921566 magnetization
Broyden mixing:
rms(total) = 0.60280E+00 rms(broyden)= 0.60279E+00
rms(prec ) = 0.62036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5489
1.0818 1.0818 2.4832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.34928196
-Hartree energ DENC = -77825.34252797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.68345915
PAW double counting = 75423.53263868 -75026.54082592
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5448.75073009
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.33993738 eV
energy without entropy = -843.35153320 energy(sigma->0) = -843.34380266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.5448808E-01 (-0.4202496E-01)
number of electron 560.0000276 magnetization
augmentation part 41.6427488 magnetization
Broyden mixing:
rms(total) = 0.88212E-01 rms(broyden)= 0.88166E-01
rms(prec ) = 0.10042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4709
2.5160 1.3109 1.0284 1.0284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.34928196
-Hartree energ DENC = -77951.90881809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.31092453
PAW double counting = 83201.12359380 -82804.62109076
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5327.26810753
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.28544930 eV
energy without entropy = -843.29704512 energy(sigma->0) = -843.28931457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.2779061E-02 (-0.6548874E-02)
number of electron 560.0000276 magnetization
augmentation part 41.5955047 magnetization
Broyden mixing:
rms(total) = 0.59056E-01 rms(broyden)= 0.59028E-01
rms(prec ) = 0.69190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4017
2.5572 1.6575 1.0166 1.0166 0.7605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.34928196
-Hartree energ DENC = -77978.31902982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.96579710
PAW double counting = 82890.38609945 -82493.87599612
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5301.51758962
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.28267024 eV
energy without entropy = -843.29426606 energy(sigma->0) = -843.28653551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.4821917E-02 (-0.8560150E-03)
number of electron 560.0000276 magnetization
augmentation part 41.6060991 magnetization
Broyden mixing:
rms(total) = 0.30997E-01 rms(broyden)= 0.30993E-01
rms(prec ) = 0.41964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4590
2.5344 2.1708 1.0061 1.0061 1.0183 1.0183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.34928196
-Hartree energ DENC = -77994.28807284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.13546917
PAW double counting = 82640.74492068 -82244.13813081
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5285.81008329
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.27784832 eV
energy without entropy = -843.28944414 energy(sigma->0) = -843.28171359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3728091E-02 (-0.5147978E-03)
number of electron 560.0000276 magnetization
augmentation part 41.6056177 magnetization
Broyden mixing:
rms(total) = 0.12118E-01 rms(broyden)= 0.12109E-01
rms(prec ) = 0.23473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5277
3.0213 2.5082 1.1666 1.1666 0.9033 0.9640 0.9640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.34928196
-Hartree energ DENC = -78012.41641687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.27679839
PAW double counting = 82355.32415400 -81958.65898072
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5267.87772380
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.27412023 eV
energy without entropy = -843.28571605 energy(sigma->0) = -843.27798550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.3580990E-03 (-0.4655294E-03)
number of electron 560.0000276 magnetization
augmentation part 41.6101993 magnetization
Broyden mixing:
rms(total) = 0.13438E-01 rms(broyden)= 0.13432E-01
rms(prec ) = 0.18286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5431
3.0734 2.5521 1.5280 1.1341 1.1341 1.0177 1.0177 0.8876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.34928196
-Hartree energ DENC = -78031.10786873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37836355
PAW double counting = 82224.75497828 -81828.03383483
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5249.34416537
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.27447833 eV
energy without entropy = -843.28607415 energy(sigma->0) = -843.27834360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4393673E-02 (-0.3411723E-03)
number of electron 560.0000276 magnetization
augmentation part 41.6094371 magnetization
Broyden mixing:
rms(total) = 0.79599E-02 rms(broyden)= 0.79485E-02
rms(prec ) = 0.11073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5213
3.2767 2.5410 1.9072 1.0396 1.0396 1.0089 1.0089 1.0092 0.8605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.34928196
-Hartree energ DENC = -78042.13349711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.40432567
PAW double counting = 82306.47921543 -81909.76711165
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5238.33985312
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.27887200 eV
energy without entropy = -843.29046782 energy(sigma->0) = -843.28273727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3270479E-02 (-0.6470633E-04)
number of electron 560.0000276 magnetization
augmentation part 41.6069432 magnetization
Broyden mixing:
rms(total) = 0.39968E-02 rms(broyden)= 0.39937E-02
rms(prec ) = 0.62223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7125
4.7027 2.7821 2.4314 1.1045 1.1045 1.0914 1.0914 0.9098 0.9538 0.9538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.34928196
-Hartree energ DENC = -78049.14376245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.43785772
PAW double counting = 82350.37714556 -81953.67140959
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5231.36002249
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.28214248 eV
energy without entropy = -843.29373830 energy(sigma->0) = -843.28600775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2980215E-02 (-0.4968006E-04)
number of electron 560.0000276 magnetization
augmentation part 41.6063774 magnetization
Broyden mixing:
rms(total) = 0.30745E-02 rms(broyden)= 0.30719E-02
rms(prec ) = 0.38657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7670
5.7231 2.8142 2.4856 1.1145 1.1145 1.1856 1.1856 1.0316 1.0316 0.8754
0.8754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.34928196
-Hartree energ DENC = -78055.37438835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.44774482
PAW double counting = 82375.89739074 -81979.19368078
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5225.14023788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.28512269 eV
energy without entropy = -843.29671851 energy(sigma->0) = -843.28898797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1189647E-02 (-0.1518379E-04)
number of electron 560.0000276 magnetization
augmentation part 41.6062729 magnetization
Broyden mixing:
rms(total) = 0.23565E-02 rms(broyden)= 0.23554E-02
rms(prec ) = 0.28283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7213
5.9061 2.8215 2.4572 1.6431 1.1747 1.1747 1.0299 1.0299 1.0565 0.9066
0.7276 0.7276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.34928196
-Hartree energ DENC = -78056.90655039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.44837868
PAW double counting = 82373.18609638 -81976.48260214
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5223.60968363
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.28631234 eV
energy without entropy = -843.29790816 energy(sigma->0) = -843.29017761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2778
total energy-change (2. order) :-0.8349054E-03 (-0.4405594E-05)
number of electron 560.0000276 magnetization
augmentation part 41.6066798 magnetization
Broyden mixing:
rms(total) = 0.14064E-02 rms(broyden)= 0.14058E-02
rms(prec ) = 0.17487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8489
6.8428 3.1306 2.5892 2.3342 1.0232 1.0232 1.2405 1.0515 1.0515 0.9753
0.9753 0.8994 0.8994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.34928196
-Hartree energ DENC = -78057.34889746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.44228634
PAW double counting = 82359.87208270 -81963.16693289
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5223.16373470
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.28714725 eV
energy without entropy = -843.29874307 energy(sigma->0) = -843.29101252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) :-0.5833340E-03 (-0.3375006E-05)
number of electron 560.0000276 magnetization
augmentation part 41.6069201 magnetization
Broyden mixing:
rms(total) = 0.59248E-03 rms(broyden)= 0.59175E-03
rms(prec ) = 0.75778E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8971
7.6267 3.6014 2.6552 2.4533 1.0806 1.0806 1.2058 1.0708 1.0708 1.0795
0.9223 0.9223 0.8948 0.8948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.34928196
-Hartree energ DENC = -78057.86911079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.43964527
PAW double counting = 82357.76750085 -81961.06197812
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5222.64183656
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.28773058 eV
energy without entropy = -843.29932640 energy(sigma->0) = -843.29159585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2535
total energy-change (2. order) :-0.1408295E-03 (-0.2759527E-05)
number of electron 560.0000276 magnetization
augmentation part 41.6068339 magnetization
Broyden mixing:
rms(total) = 0.67038E-03 rms(broyden)= 0.66957E-03
rms(prec ) = 0.73166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8370
7.7110 3.6511 2.7227 2.4350 1.2787 1.1821 1.1821 1.0009 1.0009 1.0596
0.9814 0.9360 0.9360 0.7388 0.7388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.34928196
-Hartree energ DENC = -78057.98486249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.44051958
PAW double counting = 82356.96568102 -81960.26025825
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5222.52700003
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.28787141 eV
energy without entropy = -843.29946723 energy(sigma->0) = -843.29173668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.3195940E-04 (-0.4167743E-06)
number of electron 560.0000276 magnetization
augmentation part 41.6067931 magnetization
Broyden mixing:
rms(total) = 0.57626E-03 rms(broyden)= 0.57622E-03
rms(prec ) = 0.61987E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8418
7.7415 3.6742 2.8003 2.4214 1.7693 0.9958 0.9958 1.1909 1.1909 1.1305
0.9595 0.8586 0.9813 0.9813 0.8885 0.8885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.34928196
-Hartree energ DENC = -78057.98284224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.44169168
PAW double counting = 82357.57348005 -81960.86767322
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5222.53060840
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.28790337 eV
energy without entropy = -843.29949919 energy(sigma->0) = -843.29176864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2685809E-04 (-0.2157550E-06)
number of electron 560.0000276 magnetization
augmentation part 41.6067914 magnetization
Broyden mixing:
rms(total) = 0.26358E-03 rms(broyden)= 0.26350E-03
rms(prec ) = 0.29442E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9032
7.8723 4.5730 2.9049 2.5298 2.3085 1.3147 1.0201 1.0201 1.1153 1.1153
1.0613 1.0613 0.9288 0.8914 0.8914 0.8730 0.8730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.34928196
-Hartree energ DENC = -78057.97253080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.44203985
PAW double counting = 82358.15781506 -81961.45162790
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5222.54167521
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.28793023 eV
energy without entropy = -843.29952605 energy(sigma->0) = -843.29179550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1299474E-04 (-0.2188069E-06)
number of electron 560.0000276 magnetization
augmentation part 41.6067586 magnetization
Broyden mixing:
rms(total) = 0.14401E-03 rms(broyden)= 0.14376E-03
rms(prec ) = 0.16054E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8848
7.8579 4.7475 2.9002 2.6356 2.3735 1.4827 1.0395 1.0395 1.1138 1.1138
1.0828 1.0828 1.0044 1.0044 0.8842 0.8842 0.8393 0.8393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.34928196
-Hartree energ DENC = -78057.98258748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.44246445
PAW double counting = 82358.42303441 -81961.71676631
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5222.53213706
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.28794322 eV
energy without entropy = -843.29953904 energy(sigma->0) = -843.29180850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1684741E-05 (-0.5192638E-07)
number of electron 560.0000276 magnetization
augmentation part 41.6067586 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.34928196
-Hartree energ DENC = -78057.99841329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.44268964
PAW double counting = 82358.40621797 -81961.70008888
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5222.51639911
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.28794491 eV
energy without entropy = -843.29954073 energy(sigma->0) = -843.29181018
--------------------------------------------------------------------------------------------------------
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 -90.2356 2 -90.2652 3 -90.1343 4 -89.9921 5 -90.0022
6 -90.2243 7 -90.2838 8 -90.1384 9 -90.2145 10 -89.6728
11 -89.9680 12 -90.3194 13 -90.2125 14 -90.0881 15 -90.3771
16 -90.2448 17 -91.0374 18 -90.0050 19 -90.2942 20 -90.1947
21 -90.3282 22 -90.1743 23 -90.1461 24 -90.6133 25 -89.9860
26 -90.4598 27 -90.1907 28 -91.1314 29 -90.6940 30 -90.4724
31 -90.6276 32 -75.4974 33 -76.2104 34 -76.1357 35 -75.9436
36 -76.5115 37 -76.0421 38 -76.1314 39 -75.7085 40 -76.0818
41 -76.1700 42 -76.0899 43 -75.6822 44 -76.1402 45 -76.2298
46 -76.1446 47 -76.5858 48 -75.5249 49 -75.9422 50 -76.0912
51 -75.8867 52 -76.4883 53 -76.1437 54 -76.1441 55 -76.0945
56 -76.0710 57 -76.1794 58 -76.0713 59 -76.2187 60 -76.0798
61 -76.0405 62 -76.3985 63 -75.5249 64 -76.3993 65 -76.1187
66 -76.7856 67 -76.5596 68 -76.3384 69 -76.1016 70 -76.4598
71 -76.0924 72 -76.2560 73 -76.0748 74 -76.4320 75 -76.2123
76 -76.6066 77 -76.2363 78 -76.2297 79 -75.5510 80 -76.0261
81 -76.0805 82 -76.4798 83 -76.5491 84 -76.1508 85 -76.1416
86 -76.8186 87 -76.0713 88 -76.4309 89 -76.0586 90 -76.3502
91 -76.1301 92 -76.3341 93 -76.1434 94 -75.6416 95 -76.5627
96 -76.2777 97 -76.2025 98 -76.1892 99 -75.6497 100 -76.1444
101 -74.3824 102 -38.9853 103 -40.7306 104 -39.0236 105 -40.6971
106 -38.9952 107 -40.7706 108 -39.0268 109 -40.7602 110 -40.2930
111 -40.2326 112 -40.4426 113 -40.0448 114 -39.7764 115 -40.8687
116 -38.1187 117 -38.3368
E-fermi : -0.8738 XC(G=0): -6.1477 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8050 2.00000
3 -21.7083 2.00000
4 -21.6486 2.00000
5 -21.6100 2.00000
6 -21.5185 2.00000
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204 -4.2515 2.00000
205 -4.2324 2.00000
206 -4.2164 2.00000
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215 -3.9650 2.00000
216 -3.9393 2.00000
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250 -3.1900 2.00000
251 -3.1850 2.00000
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254 -3.1272 2.00000
255 -3.0874 2.00000
256 -3.0717 2.00000
257 -3.0593 2.00000
258 -3.0492 2.00000
259 -3.0421 2.00000
260 -3.0249 2.00000
261 -3.0198 2.00000
262 -2.9839 2.00000
263 -2.9741 2.00000
264 -2.9457 2.00000
265 -2.9155 2.00000
266 -2.8426 2.00000
267 -2.8139 2.00000
268 -2.7884 2.00000
269 -2.7455 2.00000
270 -2.7367 2.00000
271 -2.6808 2.00000
272 -2.6408 2.00000
273 -2.6059 2.00000
274 -2.5604 2.00000
275 -2.5329 2.00000
276 -2.4645 2.00000
277 -2.4262 2.00000
278 -2.3760 2.00000
279 -1.9696 2.00000
280 -1.0421 1.99990
281 2.4275 -0.00000
282 3.0641 -0.00000
283 3.2145 -0.00000
284 3.6807 -0.00000
285 3.8890 -0.00000
286 4.3736 -0.00000
287 4.3963 -0.00000
288 4.4137 -0.00000
289 4.5150 0.00000
290 4.6822 0.00000
291 4.6977 0.00000
292 4.9563 0.00000
293 5.0744 0.00000
294 5.0982 0.00000
295 5.2214 0.00000
296 5.2464 0.00000
297 5.3240 0.00000
298 5.3626 0.00000
299 5.4533 0.00000
300 5.4614 0.00000
301 5.5306 0.00000
302 5.6019 0.00000
303 5.7421 0.00000
304 5.8053 0.00000
305 5.8347 0.00000
306 5.8838 0.00000
307 5.9510 0.00000
308 6.0202 0.00000
309 6.1107 0.00000
310 6.1350 0.00000
311 6.1880 0.00000
312 6.2061 0.00000
313 6.2417 0.00000
314 6.3030 0.00000
315 6.3325 0.00000
316 6.3578 0.00000
317 6.3889 0.00000
318 6.3995 0.00000
319 6.4491 0.00000
320 6.4766 0.00000
321 6.5077 0.00000
322 6.5638 0.00000
323 6.5877 0.00000
324 6.6339 0.00000
325 6.6408 0.00000
326 6.6950 0.00000
327 6.7367 0.00000
328 6.7472 0.00000
329 6.7658 0.00000
330 6.8075 0.00000
331 6.8123 0.00000
332 6.8494 0.00000
333 6.8800 0.00000
334 6.8988 0.00000
335 6.9482 0.00000
336 6.9784 0.00000
337 7.0122 0.00000
338 7.0490 0.00000
339 7.0613 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7870 2.00000
3 -21.7276 2.00000
4 -21.6421 2.00000
5 -21.6308 2.00000
6 -21.5407 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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26.795 37.395 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.986 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.985 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.986
-0.003 -0.005 7.986 -0.000 0.000 14.903 -0.001 0.000
-0.002 -0.002 -0.000 7.985 -0.000 -0.001 14.903 -0.001
-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.903
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.201 0.012 0.073 -0.082 -0.007 -0.032
-7.077 3.881 -0.119 -0.007 -0.041 0.047 0.004 0.019
0.201 -0.119 5.979 0.058 -0.117 -1.968 -0.015 0.045
0.012 -0.007 0.058 6.439 0.020 -0.015 -2.147 -0.009
0.073 -0.041 -0.117 0.020 5.974 0.045 -0.009 -1.964
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-0.032 0.019 0.045 -0.009 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57553.36416 57689.70060-69159.90401 36.83264 293.91576 -149.87196
Hartree 67625.88188 67375.69376-56943.54774 37.28008 333.91142 -95.04429
E(xc) -2609.68140 -2607.84454 -2609.50854 0.74218 -0.09500 -0.37012
Local ************************118202.72517 -51.55590 -640.28106 213.17275
n-local -800.92001 -790.64173 -775.46087 -9.05210 -2.55416 -0.60334
augment 336.39438 330.30395 328.76146 0.08162 0.66251 2.40286
Kinetic 10550.63754 10453.62185 10428.51417 -1.60669 9.98688 35.99984
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.1860407 -28.3920955 -44.8231663 12.7218372 -4.4536393 5.6857506
in kB -11.6578604 -20.4491693 -32.2835106 9.1627968 -3.2076965 4.0951143
external PRESSURE = -21.4635135 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.112E+03 -.117E+03 -.787E+03 -.134E+03 0.132E+03 0.768E+03 0.243E+02 -.171E+02 0.186E+02 -.209E-03 -.772E-04 0.554E-03
-.121E+02 -.496E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 -.141E-04 -.678E-04 -.371E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.862E-06 -.459E-04 -.103E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 -.898E-05 -.803E-05 0.252E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 -.766E-05 0.897E-04 -.958E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 -.117E-04 -.641E-04 -.340E-05
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.519E-04 -.515E-04 -.878E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 -.251E-04 -.297E-04 0.537E-04
-.418E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.472E-04 0.898E-04 -.745E-04
-.287E+02 0.389E+02 -.268E+02 0.341E+02 -.421E+02 0.221E+02 -.540E+01 0.322E+01 0.470E+01 0.605E-04 -.500E-04 0.135E-04
0.452E+02 0.542E+02 -.950E+02 -.510E+02 -.588E+02 0.916E+02 0.576E+01 0.462E+01 0.339E+01 -.167E-04 0.706E-05 0.573E-04
0.483E+02 -.749E+02 -.146E+03 -.533E+02 0.815E+02 0.145E+03 0.500E+01 -.660E+01 0.520E+00 -.365E-04 0.161E-04 0.644E-04
-.258E+02 0.745E+02 -.161E+03 0.281E+02 -.823E+02 0.161E+03 -.228E+01 0.779E+01 -.328E+00 -.138E-04 0.413E-04 0.145E-03
0.258E+02 -.392E+01 -.196E+03 -.301E+02 0.134E+01 0.202E+03 0.429E+01 0.259E+01 -.646E+01 0.179E-04 0.249E-04 0.643E-04
-.859E+02 -.413E+02 -.168E+03 0.951E+02 0.469E+02 0.171E+03 -.796E+01 -.458E+01 -.226E+01 -.949E-04 -.994E-04 0.115E-04
-.224E+02 0.119E+02 -.173E+03 0.248E+02 -.133E+02 0.178E+03 -.328E+01 0.218E+01 -.562E+01 -.352E-04 -.290E-04 -.386E-04
0.335E+02 -.583E+02 -.170E+03 -.323E+02 0.563E+02 0.169E+03 0.733E+00 -.172E+01 -.224E+01 -.150E-04 0.300E-04 0.156E-03
-----------------------------------------------------------------------------------------------
-.766E+02 -.874E+02 0.482E+02 0.171E-12 -.533E-12 0.540E-12 0.766E+02 0.874E+02 -.482E+02 0.734E-04 -.137E-02 0.252E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.006436 0.071793 0.145128
3.59852 1.21201 7.19910 -0.072425 -0.059891 -0.002083
2.96196 0.86752 14.27267 -0.002076 0.006030 0.015849
0.93550 3.87752 3.50982 -0.000225 -0.034871 0.034506
0.86725 3.72603 10.84013 -0.129776 0.407271 -0.519817
3.38170 3.61775 5.35951 -0.006084 0.016473 -0.023248
3.32979 3.40105 12.57868 -0.030105 0.000604 0.027889
1.21249 6.15458 8.95201 -0.090121 -0.194373 0.253320
3.65594 6.08705 7.18763 -0.021269 0.009114 0.101821
3.12258 5.80631 14.40979 0.118880 0.243470 0.642391
1.06302 8.73520 3.43736 0.005650 -0.004710 0.026478
0.81718 8.54004 10.86348 0.297574 -0.109269 -0.009126
3.46113 8.49872 5.35635 -0.012910 -0.034470 -0.025351
3.32576 8.18984 12.62361 -0.019204 0.039656 0.048475
6.04509 1.69179 9.06343 0.024857 -0.054863 -0.143583
8.42924 0.96791 7.22369 0.070465 -0.026935 -0.038993
7.92238 1.18445 14.44469 -0.009602 0.030581 0.042190
5.77098 3.59982 3.48316 0.046011 -0.007805 0.054574
5.80366 4.14238 10.80307 -0.258611 0.826761 -0.186517
8.20936 3.39079 5.37960 0.028718 0.036501 -0.022689
8.12494 3.44378 12.55962 -0.023970 -0.006569 0.012298
6.11699 6.61877 9.02632 -0.065481 -0.058055 0.165687
8.49158 5.89577 7.15046 0.044856 0.029237 0.073979
7.95719 6.40291 15.27790 0.208607 0.118132 -0.011860
5.84218 8.47711 3.46119 0.040553 0.000125 0.059003
5.70641 9.01642 10.85556 0.322687 -0.665400 0.640961
8.30775 8.28976 5.30811 -0.000693 0.014807 -0.043077
8.15305 8.34134 12.76809 0.009663 0.031254 -0.002676
9.40018 3.78057 15.24422 0.058663 0.002461 -0.098210
5.30746 2.10221 15.27224 -0.139473 -0.294208 -0.208861
5.93783 4.78449 16.70862 -3.319048 2.424576 1.436096
0.65333 0.17188 2.42458 -0.011660 -0.009310 -0.004609
0.74994 0.30361 10.27605 -0.128355 0.029569 -0.115442
2.89341 2.36961 6.29161 0.001080 0.024740 0.005949
2.97374 1.83073 12.94804 0.010821 -0.012276 -0.026660
1.46045 2.64167 2.52413 0.006755 0.032784 -0.013722
1.47769 2.71859 9.72552 -0.024053 -0.153872 -0.110626
4.03057 4.79419 6.27937 0.020604 -0.088250 -0.033618
3.46125 4.28690 13.94548 0.047939 0.207173 0.170878
4.48867 3.03385 4.31613 0.036524 -0.020342 -0.019691
4.32554 3.67707 11.26406 -0.460488 -0.677808 1.297852
2.12600 4.26732 4.55778 -0.049460 0.021245 -0.010136
1.88576 3.95811 12.04669 -0.003650 0.021877 -0.031441
2.56083 0.70821 8.35057 0.040826 -0.003132 -0.045683
1.47386 0.71871 14.92551 -0.012013 0.010662 0.015233
0.09234 1.43359 7.87808 -0.043036 0.024069 -0.059228
8.73407 2.24781 15.41084 -0.038546 0.065759 0.048182
0.45069 5.09392 2.57366 -0.008657 -0.003901 0.002687
0.64666 5.15975 10.10701 -0.234390 0.140946 -0.416073
2.96019 7.25541 6.28748 -0.016427 0.062519 -0.036354
3.65953 6.70393 13.14593 0.020067 -0.103542 0.011137
1.57142 7.45479 2.50207 0.002292 -0.010227 -0.006630
1.35941 7.60751 9.65855 -0.030836 0.099059 0.009180
4.06550 9.69238 6.28906 0.022150 -0.043812 -0.007766
3.63687 9.19349 13.86658 0.010006 0.001581 -0.025075
4.59993 7.91068 4.35144 0.027400 0.002289 -0.002828
4.24174 8.50351 11.33393 0.389438 0.215407 -0.426882
2.23129 9.13437 4.50555 -0.034812 0.023365 -0.003245
1.77825 8.44451 12.17566 -0.023024 0.006875 -0.024605
2.65578 5.64968 8.40041 0.061585 0.022117 -0.090532
0.23574 6.28246 7.66394 -0.022239 0.058238 -0.093577
9.06535 5.29229 15.87298 -0.000003 -0.080241 0.160830
5.39286 9.64919 2.45196 0.009478 -0.013667 -0.011871
5.56414 0.80571 10.34677 0.095492 -0.035752 0.205413
7.92117 1.92295 6.01240 -0.027026 0.038305 0.011290
7.62191 1.95177 13.02294 0.023441 -0.000552 -0.014817
6.29447 2.33133 2.54012 -0.011762 0.015083 -0.011698
6.37552 3.18754 9.61375 0.075253 -0.067375 0.153497
8.52188 4.35878 6.64657 -0.007119 -0.103234 -0.063743
8.93576 4.18361 13.73377 -0.027651 -0.008080 -0.068985
9.45771 3.23266 4.35854 0.069470 -0.026768 -0.029753
9.17844 3.20512 11.41567 1.139443 -0.306259 -1.805851
6.93539 3.97313 4.56129 -0.059916 0.015950 -0.016332
6.83613 4.25394 12.05711 -0.012126 0.017395 -0.024694
7.34988 0.97375 8.43341 -0.073710 0.022996 0.046208
6.50950 0.94070 15.25659 0.033681 -0.004540 0.013455
4.90850 1.83569 7.92020 0.051263 0.011040 0.050599
3.84595 1.45184 15.53108 -0.117685 -0.097896 -0.014309
5.35614 4.78866 2.48025 -0.005896 0.005073 -0.033362
5.68422 5.66589 10.26642 -0.171714 0.057032 -0.351286
8.00619 6.80270 5.89388 -0.030129 0.049510 -0.025268
8.07029 7.00330 13.73677 -0.011227 0.017743 -0.099617
6.33458 7.19421 2.52223 0.007655 0.008713 -0.008922
6.27448 8.11851 9.63065 0.001484 0.098520 -0.091465
8.62408 9.22829 6.60010 0.010737 -0.042848 -0.012121
8.63171 9.53230 13.90303 -0.000934 -0.002035 -0.009420
9.55504 8.15649 4.28762 0.073681 -0.023783 -0.014733
9.08290 8.09782 11.38952 -0.808271 0.251815 1.767835
7.03777 8.88650 4.49301 -0.074667 0.046304 -0.033071
6.71442 8.84746 12.16786 -0.006241 -0.001902 -0.022597
7.51958 6.08489 8.43223 -0.008529 -0.012628 -0.037456
6.56048 5.57429 15.44284 -0.384151 0.356401 -0.701061
5.02470 6.66391 7.83341 -0.015699 0.018105 -0.076667
3.91256 5.96898 15.86087 -1.311768 2.702606 2.596008
5.53734 3.26421 16.35199 -0.661434 -0.044451 -0.170776
5.29618 2.66634 13.72827 0.019086 0.062472 -0.104652
8.09085 7.60863 16.37550 0.014353 0.038693 0.025346
1.17755 3.56078 15.75502 0.037390 -0.018514 0.006955
1.58615 6.32068 14.61248 -0.168440 0.028303 -0.138573
7.04365 4.47475 17.77791 0.620854 -1.373030 1.690266
4.68062 5.93506 18.15052 2.737312 -2.329161 -0.593041
0.96103 1.11568 2.52083 0.002645 -0.016456 -0.007658
1.90207 2.92574 1.70741 0.007938 -0.015429 0.004708
0.89076 5.98822 2.57460 0.009233 0.005899 -0.002977
2.00258 7.70348 1.66802 0.000647 -0.012196 0.018488
5.72800 0.84158 2.53904 0.004370 -0.013489 -0.022855
6.67070 2.59686 1.68494 0.001955 -0.011106 0.009224
5.73064 5.71084 2.54542 0.014132 0.016088 -0.003946
6.72419 7.44694 1.66909 0.006350 -0.016989 0.013850
5.98416 2.24994 13.16433 0.028297 -0.016745 -0.017149
0.79450 0.16308 14.49465 0.008255 -0.004124 -0.000305
7.49443 8.37100 16.28545 -0.006736 -0.008264 0.033870
1.43106 2.61425 15.78049 0.021340 -0.004198 0.004374
1.09500 5.99583 15.38999 -0.009310 0.011632 0.036729
7.82367 4.94903 17.98814 1.268153 1.088358 0.312681
5.17227 5.61314 18.98269 -0.945580 0.750072 -1.260075
3.52977 6.76093 16.79998 1.938818 -3.723622 -3.661753
-----------------------------------------------------------------------------------
total drift: -0.002171 -0.024214 0.052682
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -843.2879449073 eV
energy without entropy= -843.2995407266 energy(sigma->0) = -843.29181018
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.985 0.502 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.607 0.930 0.474 2.011
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.975 0.488 2.092
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.975 0.508 2.102
14 0.627 0.997 0.526 2.150
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.468 2.031
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.518 2.116
28 0.600 0.894 0.434 1.927
29 0.623 0.953 0.471 2.047
30 0.628 0.984 0.504 2.116
31 0.619 0.908 0.441 1.967
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.235 2.980 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.236 2.996 0.006 4.238
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.238 2.990 0.006 4.234
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 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 2.995 0.005 4.234
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.953 0.006 4.201
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.243 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.999 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.241 2.953 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.973 0.007 4.223
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.228 2.970 0.004 4.203
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.959 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.239 2.987 0.007 4.233
93 1.231 3.007 0.005 4.242
94 1.249 2.848 0.005 4.102
95 1.232 3.009 0.005 4.246
96 1.246 2.983 0.011 4.239
97 1.243 2.956 0.011 4.210
98 1.247 2.956 0.011 4.214
99 1.244 2.964 0.010 4.218
100 1.239 3.022 0.011 4.272
101 1.268 2.782 0.007 4.058
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 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.161 0.007 0.001 0.169
116 0.146 0.005 0.000 0.151
117 0.090 0.001 0.000 0.091
--------------------------------------------------
tot 108.11 239.10 16.08 363.29
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1064.658
User time (sec): 869.994
System time (sec): 194.664
Elapsed time (sec): 1064.794
Maximum memory used (kb): 941896.
Average memory used (kb): N/A
Minor page faults: 313189
Major page faults: 0
Voluntary context switches: 22638