./iterations/neb0_image07_iter64_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 18:54:07
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 68 1.63 74 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 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 1.65 76 1.68
31 0.594 0.505 0.719- 95 1.64 92 1.66 101 1.68 100 1.68
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.303 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 0.352 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 0.372 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 0.868 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 0.542 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 0.202 0.557- 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 0.664 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 0.588 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 0.97 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 1.65
97 0.837 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 1.68
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 0.97
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
0.302462090 0.089380380 0.609187170
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.341385540 0.347857460 0.536639400
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.316608030 0.595026020 0.613580500
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.340677180 0.841991810 0.538784650
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.809426940 0.124564040 0.617850950
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833673610 0.353609840 0.536146070
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.812739320 0.659590440 0.654087630
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835309730 0.855703210 0.545644430
0.962904120 0.388880980 0.650994000
0.538877760 0.226137880 0.652689320
0.593977360 0.504892600 0.718633100
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.302944370 0.186961350 0.552248510
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.352408390 0.440261650 0.594536630
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193588790 0.406139960 0.513935010
0.262802610 0.072679470 0.356440280
0.150203250 0.073017380 0.637258460
0.009476160 0.147120430 0.336272340
0.897317640 0.231574380 0.658371480
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.372470020 0.688220280 0.560592990
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.374047400 0.945182530 0.591528960
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.181663790 0.867541900 0.519823040
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.923471690 0.541508730 0.678848270
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.780972020 0.201505660 0.556510710
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918082440 0.429686390 0.586093540
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701951640 0.437546650 0.514522750
0.754273190 0.099930330 0.359976310
0.664499450 0.108662950 0.653452010
0.503729170 0.188385610 0.338070050
0.391362670 0.151899090 0.662778880
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.825091100 0.719268600 0.587571380
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.879100860 0.979018400 0.595055600
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688667020 0.907654080 0.519460520
0.771688900 0.624455430 0.359925960
0.664128990 0.587593170 0.664167300
0.515654500 0.683876040 0.334365410
0.405325500 0.607576010 0.673246980
0.550836500 0.349834300 0.697852680
0.540577960 0.277208590 0.585336860
0.836622990 0.785677990 0.699834270
0.120088130 0.368963270 0.672721380
0.160524650 0.649887150 0.624869970
0.720776440 0.465726110 0.764611390
0.489772870 0.582874250 0.765595380
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
0.611251660 0.230198690 0.562533650
0.080608260 0.015832270 0.618925180
0.771272890 0.860905550 0.696758790
0.147325080 0.272220180 0.673944200
0.112225820 0.615453720 0.658436820
0.798935890 0.527586610 0.766073840
0.527982280 0.583357670 0.803832950
0.371994260 0.654346390 0.706849480
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
0.30246209 0.08938038 0.60918717
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34138554 0.34785746 0.53663940
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31660803 0.59502602 0.61358050
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34067718 0.84199181 0.53878465
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80942694 0.12456404 0.61785095
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83367361 0.35360984 0.53614607
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81273932 0.65959044 0.65408763
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83530973 0.85570321 0.54564443
0.96290412 0.38888098 0.65099400
0.53887776 0.22613788 0.65268932
0.59397736 0.50489260 0.71863310
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30294437 0.18696135 0.55224851
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35240839 0.44026165 0.59453663
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19358879 0.40613996 0.51393501
0.26280261 0.07267947 0.35644028
0.15020325 0.07301738 0.63725846
0.00947616 0.14712043 0.33627234
0.89731764 0.23157438 0.65837148
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37247002 0.68822028 0.56059299
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37404740 0.94518253 0.59152896
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18166379 0.86754190 0.51982304
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92347169 0.54150873 0.67884827
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78097202 0.20150566 0.55651071
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91808244 0.42968639 0.58609354
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70195164 0.43754665 0.51452275
0.75427319 0.09993033 0.35997631
0.66449945 0.10866295 0.65345201
0.50372917 0.18838561 0.33807005
0.39136267 0.15189909 0.66277888
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82509110 0.71926860 0.58757138
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.87910086 0.97901840 0.59505560
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68866702 0.90765408 0.51946052
0.77168890 0.62445543 0.35992596
0.66412899 0.58759317 0.66416730
0.51565450 0.68387604 0.33436541
0.40532550 0.60757601 0.67324698
0.55083650 0.34983430 0.69785268
0.54057796 0.27720859 0.58533686
0.83662299 0.78567799 0.69983427
0.12008813 0.36896327 0.67272138
0.16052465 0.64988715 0.62486997
0.72077644 0.46572611 0.76461139
0.48977287 0.58287425 0.76559538
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
0.61125166 0.23019869 0.56253365
0.08060826 0.01583227 0.61892518
0.77127289 0.86090555 0.69675879
0.14732508 0.27222018 0.67394420
0.11222582 0.61545372 0.65843682
0.79893589 0.52758661 0.76607384
0.52798228 0.58335767 0.80383295
0.37199426 0.65434639 0.70684948
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.94728739 0.87095102 14.27184208
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.32656995 3.38963440 12.57221614
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.08512996 5.79812395 14.37476761
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.31966746 8.20463763 12.62247437
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.88731512 1.21379187 14.47481434
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12358243 3.44568744 12.56065856
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.91959201 6.42726032 15.32375569
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.13952531 8.33824590 12.78318310
9.38284587 3.78938071 15.25127911
5.25099733 2.20355987 15.29099653
5.78790547 4.91983506 16.83590630
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95198688 1.82181122 12.93790137
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.43398012 4.29005040 13.92861392
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88639112 3.95755774 12.04030496
2.56083273 0.70821201 8.35056882
1.46362853 0.71150472 14.92948728
0.09233874 1.43358855 7.87808077
8.74375023 2.25653486 15.42411635
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.62946707 6.70623864 13.13339318
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64483756 9.21016103 13.85815119
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77019010 8.45360589 12.17824784
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.99860366 5.27663435 15.90384004
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.61004127 1.96353563 13.03775483
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94608908 4.18700168 13.73081191
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84004140 4.26359457 12.05407434
7.34987933 0.97375311 8.43340980
6.47509528 1.05884656 15.30886459
4.90849823 1.83568967 7.92019695
3.81356309 1.48015334 15.52737151
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.03995171 7.00878340 13.76543427
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.56624009 9.53986858 13.94077218
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71059182 8.84447180 12.16975484
7.51958358 6.08489354 8.43223021
6.47148540 5.72569588 15.55989897
5.02470246 6.66390697 7.83340583
3.94962138 5.92041507 15.77261481
5.36752712 3.40889737 16.34906927
5.26756463 2.70120921 13.71308465
8.15232213 7.65589775 16.39549333
1.17017717 3.59529617 15.76030122
1.56420356 6.33270835 14.63925370
7.02347628 4.53818425 17.91307097
4.77250357 5.67971321 17.93612357
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
5.95623178 2.24312970 13.17885834
0.78547268 0.15427471 14.49998106
7.51552985 8.38893917 16.32344197
1.43558272 2.65260054 15.78894906
1.09356430 5.99717799 15.42564712
7.78508697 5.14097276 17.94733278
5.14482829 5.68442381 18.83194113
3.62483111 6.37616062 16.55984343
--------------------------------------------------------------------------------------------------------
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 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. 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 1358 (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) : 0.4238006E+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 = 46038.94432235
-Hartree energ DENC = -76144.88747938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08597442
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01889119
eigenvalues EBANDS = -1929.17760594
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.00623666 eV
energy without entropy = 4238.02512785 energy(sigma->0) = 4238.01253373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4666911E+04 (-0.4569030E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.94432235
-Hartree energ DENC = -76144.88747938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08597442
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01495065
eigenvalues EBANDS = -6596.12281991
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.90513547 eV
energy without entropy = -428.92008612 energy(sigma->0) = -428.91011902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139050E+03 (-0.5116794E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.94432235
-Hartree energ DENC = -76144.88747938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08597442
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03855469
eigenvalues EBANDS = -7110.05142917
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.81014069 eV
energy without entropy = -942.84869538 energy(sigma->0) = -942.82299225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1224179E+02 (-0.1219619E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.94432235
-Hartree energ DENC = -76144.88747938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08597442
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04166692
eigenvalues EBANDS = -7122.29633058
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.05192987 eV
energy without entropy = -955.09359679 energy(sigma->0) = -955.06581884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4010948E+00 (-0.4005613E+00)
number of electron 560.0000244 magnetization
augmentation part 51.8975519 magnetization
Broyden mixing:
rms(total) = 0.81208E+01 rms(broyden)= 0.81152E+01
rms(prec ) = 0.84328E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.94432235
-Hartree energ DENC = -76144.88747938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08597442
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04063572
eigenvalues EBANDS = -7122.69639414
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.45302463 eV
energy without entropy = -955.49366035 energy(sigma->0) = -955.46656987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081035E+03 (-0.4706552E+02)
number of electron 560.0000212 magnetization
augmentation part 42.2587546 magnetization
Broyden mixing:
rms(total) = 0.37596E+01 rms(broyden)= 0.37573E+01
rms(prec ) = 0.37932E+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 = 46038.94432235
-Hartree energ DENC = -77463.01031760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.93440032
PAW double counting = 45877.79128066 -45481.16192101
entropy T*S EENTRO = 0.07609126
eigenvalues EBANDS = -5756.64055632
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.34952936 eV
energy without entropy = -847.42562061 energy(sigma->0) = -847.37489311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4476783E+00 (-0.1449471E+01)
number of electron 560.0000212 magnetization
augmentation part 41.5703097 magnetization
Broyden mixing:
rms(total) = 0.14644E+01 rms(broyden)= 0.14642E+01
rms(prec ) = 0.14936E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
1.2749 1.2749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.94432235
-Hartree energ DENC = -77684.20033662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.07367183
PAW double counting = 65488.41710206 -65091.47870869
entropy T*S EENTRO = 0.06110055
eigenvalues EBANDS = -5546.43617349
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90185102 eV
energy without entropy = -846.96295158 energy(sigma->0) = -846.92221788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.3855639E+00 (-0.1167736E+00)
number of electron 560.0000212 magnetization
augmentation part 41.7844598 magnetization
Broyden mixing:
rms(total) = 0.61414E+00 rms(broyden)= 0.61410E+00
rms(prec ) = 0.63218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5064
1.0674 1.0674 2.3845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.94432235
-Hartree energ DENC = -77787.50696194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.02028437
PAW double counting = 75416.01305984 -75019.10853873
entropy T*S EENTRO = 0.01519365
eigenvalues EBANDS = -5446.61081769
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51628716 eV
energy without entropy = -846.53148081 energy(sigma->0) = -846.52135171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.6974877E-01 (-0.5636770E-01)
number of electron 560.0000212 magnetization
augmentation part 41.7204037 magnetization
Broyden mixing:
rms(total) = 0.11162E+00 rms(broyden)= 0.11157E+00
rms(prec ) = 0.12466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
2.4748 1.3409 1.0262 1.0262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.94432235
-Hartree energ DENC = -77910.85788754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.47955882
PAW double counting = 82924.78994527 -82528.42078129
entropy T*S EENTRO = 0.01176275
eigenvalues EBANDS = -5328.11062974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44653839 eV
energy without entropy = -846.45830114 energy(sigma->0) = -846.45045931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.9941975E-02 (-0.1186789E-01)
number of electron 560.0000212 magnetization
augmentation part 41.6722733 magnetization
Broyden mixing:
rms(total) = 0.67668E-01 rms(broyden)= 0.67627E-01
rms(prec ) = 0.78308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4077
2.5567 1.5355 0.9701 0.9701 1.0059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.94432235
-Hartree energ DENC = -77944.58993699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40929936
PAW double counting = 82938.93911709 -82542.57692029
entropy T*S EENTRO = 0.01519421
eigenvalues EBANDS = -5295.29484313
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43659641 eV
energy without entropy = -846.45179063 energy(sigma->0) = -846.44166115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.7855532E-02 (-0.1519037E-02)
number of electron 560.0000212 magnetization
augmentation part 41.6861308 magnetization
Broyden mixing:
rms(total) = 0.36578E-01 rms(broyden)= 0.36571E-01
rms(prec ) = 0.47929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4542
2.5269 2.0483 1.0177 1.0177 1.0572 1.0572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.94432235
-Hartree energ DENC = -77961.62165403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61197497
PAW double counting = 82777.25339963 -82380.79862787
entropy T*S EENTRO = 0.01459885
eigenvalues EBANDS = -5278.54992577
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42874088 eV
energy without entropy = -846.44333973 energy(sigma->0) = -846.43360717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5622144E-02 (-0.6832818E-03)
number of electron 560.0000212 magnetization
augmentation part 41.6807301 magnetization
Broyden mixing:
rms(total) = 0.14637E-01 rms(broyden)= 0.14627E-01
rms(prec ) = 0.27158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4916
2.7588 2.4490 0.9320 1.1238 1.1238 1.0271 1.0271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.94432235
-Hartree energ DENC = -77981.00641692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78313774
PAW double counting = 82451.49544904 -82054.99051629
entropy T*S EENTRO = 0.01405423
eigenvalues EBANDS = -5259.38031987
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42311874 eV
energy without entropy = -846.43717297 energy(sigma->0) = -846.42780348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1665339E-02 (-0.4333107E-03)
number of electron 560.0000212 magnetization
augmentation part 41.6847169 magnetization
Broyden mixing:
rms(total) = 0.11427E-01 rms(broyden)= 0.11420E-01
rms(prec ) = 0.18994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5203
2.9336 2.5668 1.4555 1.1040 1.1040 0.9569 1.0209 1.0209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.94432235
-Hartree energ DENC = -77999.72831792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88177920
PAW double counting = 82298.53711986 -81901.97094515
entropy T*S EENTRO = 0.01438049
eigenvalues EBANDS = -5240.81696323
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42145340 eV
energy without entropy = -846.43583389 energy(sigma->0) = -846.42624690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3159002E-02 (-0.4288732E-03)
number of electron 560.0000212 magnetization
augmentation part 41.6857827 magnetization
Broyden mixing:
rms(total) = 0.90014E-02 rms(broyden)= 0.89886E-02
rms(prec ) = 0.12901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5610
3.4161 2.5319 1.5603 1.2226 1.2226 0.9259 1.1071 1.0310 1.0310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.94432235
-Hartree energ DENC = -78014.74263576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92369387
PAW double counting = 82300.00830335 -81903.43138380
entropy T*S EENTRO = 0.01539220
eigenvalues EBANDS = -5225.85947559
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42461240 eV
energy without entropy = -846.44000460 energy(sigma->0) = -846.42974314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3940987E-02 (-0.1674634E-03)
number of electron 560.0000212 magnetization
augmentation part 41.6817057 magnetization
Broyden mixing:
rms(total) = 0.69252E-02 rms(broyden)= 0.69035E-02
rms(prec ) = 0.91961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5490
3.6743 2.5901 1.7521 1.2855 1.2855 1.0217 1.0217 1.1159 0.8715 0.8715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.94432235
-Hartree energ DENC = -78025.76939101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98363674
PAW double counting = 82335.94957573 -81939.38061505
entropy T*S EENTRO = 0.01752389
eigenvalues EBANDS = -5214.89077702
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42855339 eV
energy without entropy = -846.44607728 energy(sigma->0) = -846.43439468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1654613E-02 (-0.9467352E-04)
number of electron 560.0000212 magnetization
augmentation part 41.6831101 magnetization
Broyden mixing:
rms(total) = 0.96243E-02 rms(broyden)= 0.95915E-02
rms(prec ) = 0.11959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5079
3.8625 2.6016 2.0642 1.2065 1.2065 1.0560 1.0560 1.1133 0.9294 0.9294
0.5616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.94432235
-Hartree energ DENC = -78029.49168204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97613240
PAW double counting = 82352.07393510 -81955.50511948
entropy T*S EENTRO = 0.02049001
eigenvalues EBANDS = -5211.16545733
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43020800 eV
energy without entropy = -846.45069801 energy(sigma->0) = -846.43703800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) :-0.3357028E-03 (-0.3305656E-04)
number of electron 560.0000212 magnetization
augmentation part 41.6829210 magnetization
Broyden mixing:
rms(total) = 0.73641E-02 rms(broyden)= 0.73508E-02
rms(prec ) = 0.88713E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4916
4.2165 2.5903 2.2395 1.1844 1.1844 1.0630 1.0630 1.0911 0.9295 0.9295
0.9601 0.4477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.94432235
-Hartree energ DENC = -78029.66414464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97611985
PAW double counting = 82364.29384055 -81967.72517465
entropy T*S EENTRO = 0.01781887
eigenvalues EBANDS = -5210.99049702
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43054370 eV
energy without entropy = -846.44836257 energy(sigma->0) = -846.43648333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.5700547E-03 (-0.3248870E-04)
number of electron 560.0000212 magnetization
augmentation part 41.6829702 magnetization
Broyden mixing:
rms(total) = 0.60020E-02 rms(broyden)= 0.59881E-02
rms(prec ) = 0.71715E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5139
4.5001 1.2656 2.5513 2.2337 1.2665 1.2665 1.0333 1.0333 1.0519 1.0092
0.8692 0.8001 0.8001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.94432235
-Hartree energ DENC = -78030.39076193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97809147
PAW double counting = 82374.82374180 -81978.25497655
entropy T*S EENTRO = 0.01634059
eigenvalues EBANDS = -5210.26504247
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43111376 eV
energy without entropy = -846.44745435 energy(sigma->0) = -846.43656062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3786
total energy-change (2. order) :-0.1197403E-02 (-0.2828250E-04)
number of electron 560.0000212 magnetization
augmentation part 41.6827452 magnetization
Broyden mixing:
rms(total) = 0.40501E-02 rms(broyden)= 0.40290E-02
rms(prec ) = 0.49326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6651
5.6744 1.4599 2.8731 2.4310 1.3487 1.3487 1.3278 1.0931 1.0931 1.0283
1.0283 0.9635 0.9635 0.6786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.94432235
-Hartree energ DENC = -78030.96809747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97848113
PAW double counting = 82381.86586761 -81985.29756982
entropy T*S EENTRO = 0.01463434
eigenvalues EBANDS = -5209.68712029
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43231116 eV
energy without entropy = -846.44694550 energy(sigma->0) = -846.43718928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.1933356E-02 (-0.5825180E-04)
number of electron 560.0000212 magnetization
augmentation part 41.6822975 magnetization
Broyden mixing:
rms(total) = 0.40637E-02 rms(broyden)= 0.40475E-02
rms(prec ) = 0.45640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6944
6.2154 1.5213 2.9219 2.3588 2.0749 1.3439 1.3439 1.0985 1.0985 0.9809
0.9809 1.0149 1.0149 0.7923 0.6549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.94432235
-Hartree energ DENC = -78031.88219754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97185697
PAW double counting = 82397.26389864 -82000.69895484
entropy T*S EENTRO = 0.01307876
eigenvalues EBANDS = -5208.76341985
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43424452 eV
energy without entropy = -846.44732328 energy(sigma->0) = -846.43860411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3642
total energy-change (2. order) :-0.8140983E-03 (-0.7440653E-04)
number of electron 560.0000212 magnetization
augmentation part 41.6823574 magnetization
Broyden mixing:
rms(total) = 0.69367E-02 rms(broyden)= 0.69332E-02
rms(prec ) = 0.76096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6066
6.2025 1.5335 2.9440 2.3173 2.3173 1.2923 1.2923 1.1060 1.1060 0.9903
0.9903 1.0055 1.0055 0.8033 0.6138 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.94432235
-Hartree energ DENC = -78031.23356853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97020998
PAW double counting = 82392.46519070 -81995.89939553
entropy T*S EENTRO = 0.01232178
eigenvalues EBANDS = -5209.41131035
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43505862 eV
energy without entropy = -846.44738040 energy(sigma->0) = -846.43916588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1712825E-03 (-0.3639090E-04)
number of electron 560.0000212 magnetization
augmentation part 41.6825284 magnetization
Broyden mixing:
rms(total) = 0.89472E-02 rms(broyden)= 0.89467E-02
rms(prec ) = 0.96467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5289
6.2097 1.5346 2.9213 2.3552 2.1724 1.3124 1.3124 1.1042 1.1042 0.9897
0.9897 0.9875 0.9875 0.8975 0.6340 0.2390 0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.94432235
-Hartree energ DENC = -78030.97285973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96972524
PAW double counting = 82391.85069019 -81995.28456852
entropy T*S EENTRO = 0.01219899
eigenvalues EBANDS = -5209.67190941
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43522990 eV
energy without entropy = -846.44742889 energy(sigma->0) = -846.43929623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2193
total energy-change (2. order) :-0.3730427E-05 (-0.1255919E-05)
number of electron 560.0000212 magnetization
augmentation part 41.6825284 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.94432235
-Hartree energ DENC = -78030.97272505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96971755
PAW double counting = 82391.84962374 -81995.28349954
entropy T*S EENTRO = 0.01219883
eigenvalues EBANDS = -5209.67204249
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43523363 eV
energy without entropy = -846.44743246 energy(sigma->0) = -846.43929991
--------------------------------------------------------------------------------------------------------
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 -90.1824 2 -90.2363 3 -90.0409 4 -89.9982 5 -89.9156
6 -90.2135 7 -90.2076 8 -90.0952 9 -90.1856 10 -89.7859
11 -89.9764 12 -90.2535 13 -90.2028 14 -90.0835 15 -90.3310
16 -90.2142 17 -90.9134 18 -90.0131 19 -90.2219 20 -90.1831
21 -90.2327 22 -90.1243 23 -90.1167 24 -90.4217 25 -89.9965
26 -90.4045 27 -90.1807 28 -91.0873 29 -90.5454 30 -90.3477
31 -90.1125 32 -75.5118 33 -76.1469 34 -76.1160 35 -75.8804
36 -76.5259 37 -75.9798 38 -76.1122 39 -75.6604 40 -76.0811
41 -76.0972 42 -76.0873 43 -75.6169 44 -76.1019 45 -76.1382
46 -76.1053 47 -76.4439 48 -75.5382 49 -75.8872 50 -76.0725
51 -75.9390 52 -76.5081 53 -76.1067 54 -76.1254 55 -76.0765
56 -76.0721 57 -76.1410 58 -76.0704 59 -76.2036 60 -76.0428
61 -76.0080 62 -76.2646 63 -75.5443 64 -76.3508 65 -76.0996
66 -76.6810 67 -76.5738 68 -76.2823 69 -76.0798 70 -76.3235
71 -76.0904 72 -76.1666 73 -76.0726 74 -76.3288 75 -76.1728
76 -76.4354 77 -76.2009 78 -76.0826 79 -75.5700 80 -75.9606
81 -76.0630 82 -76.3315 83 -76.5704 84 -76.0988 85 -76.1203
86 -76.6394 87 -76.0721 88 -76.3362 89 -76.0584 90 -76.2728
91 -76.0890 92 -75.8676 93 -76.1066 94 -76.1173 95 -76.1094
96 -76.2075 97 -76.0373 98 -76.1066 99 -75.8270 100 -75.1835
101 -75.8174 102 -39.0002 103 -40.7501 104 -39.0397 105 -40.7242
106 -39.0137 107 -40.7884 108 -39.0476 109 -40.7880 110 -40.1800
111 -40.1433 112 -40.3207 113 -39.9850 114 -39.9229 115 -39.5974
116 -40.0473 117 -40.1756
E-fermi : -1.8458 XC(G=0): -6.1499 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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255 -3.0488 2.00000
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265 -2.8278 2.00000
266 -2.7910 2.00000
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275 -2.5540 2.00001
276 -2.5362 2.00001
277 -2.5122 2.00003
278 -2.4706 2.00009
279 -2.3526 2.00199
280 -2.0159 2.00380
281 2.7249 -0.00000
282 3.0683 -0.00000
283 3.6558 0.00000
284 4.1051 0.00000
285 4.3361 0.00000
286 4.3608 0.00000
287 4.4861 0.00000
288 4.6234 0.00000
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290 4.8759 0.00000
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298 5.4040 0.00000
299 5.5510 0.00000
300 5.5636 0.00000
301 5.6215 0.00000
302 5.7173 0.00000
303 5.7968 0.00000
304 5.8660 0.00000
305 5.8825 0.00000
306 5.9468 0.00000
307 6.0472 0.00000
308 6.0991 0.00000
309 6.1652 0.00000
310 6.1816 0.00000
311 6.2148 0.00000
312 6.2644 0.00000
313 6.3399 0.00000
314 6.3551 0.00000
315 6.3734 0.00000
316 6.4157 0.00000
317 6.4482 0.00000
318 6.4941 0.00000
319 6.5329 0.00000
320 6.5431 0.00000
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322 6.6006 0.00000
323 6.6241 0.00000
324 6.6488 0.00000
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335 6.9874 0.00000
336 7.0217 0.00000
337 7.0701 0.00000
338 7.0820 0.00000
339 7.1504 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.195 26.786 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.786 37.383 -0.003 -0.002 -0.001 -0.005 -0.003 -0.003
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-0.001 -0.001 0.000 -0.000 4.281 0.000 -0.000 7.984
-0.004 -0.005 7.984 -0.000 0.000 14.900 -0.001 0.000
-0.002 -0.003 -0.000 7.984 -0.000 -0.001 14.899 -0.001
-0.002 -0.003 0.000 -0.000 7.984 0.000 -0.001 14.900
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.008 0.074 -0.082 -0.005 -0.032
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0.200 -0.118 5.979 0.058 -0.117 -1.968 -0.015 0.045
0.008 -0.003 0.058 6.439 0.020 -0.015 -2.147 -0.009
0.074 -0.042 -0.117 0.020 5.974 0.045 -0.009 -1.964
-0.082 0.047 -1.968 -0.015 0.045 0.667 0.005 -0.017
-0.005 0.003 -0.015 -2.147 -0.009 0.005 0.736 0.003
-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 57483.87912 57439.93849-68885.06199 8.34156 309.29265 -154.15831
Hartree 67574.44675 67196.34388-56735.83616 32.47923 303.57282 -43.45748
E(xc) -2611.13753 -2609.43736 -2610.82180 0.79399 -0.13834 -0.34026
Local ************************117730.97455 -16.96899 -614.97555 154.53843
n-local -803.84148 -795.03219 -780.06694 -9.00358 -0.87265 -4.39956
augment 337.11077 331.32006 328.91277 -0.38736 0.24741 3.11804
Kinetic 10558.82028 10466.39588 10426.72891 -7.90698 3.01391 46.91377
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.1068417 -24.9271270 -41.5734550 7.3478747 0.1402448 2.2146363
in kB -11.6008180 -17.9535547 -29.9429332 5.2922453 0.1010101 1.5950733
external PRESSURE = -19.8324353 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.492E+01 0.109E+02 0.738E+02 -.449E+01 -.101E+02 -.735E+02 -.439E+00 -.716E+00 -.113E+00 -.119E-02 -.519E-02 -.106E-01
0.219E+01 0.774E+01 0.231E+03 -.234E+01 -.753E+01 -.231E+03 0.777E-01 -.272E+00 -.375E+00 0.248E-03 -.881E-03 -.758E-02
0.393E+02 0.575E+02 -.457E+03 -.392E+02 -.583E+02 0.457E+03 -.235E-01 0.100E+01 -.555E-01 0.469E-02 -.136E-01 0.447E-01
0.221E+01 -.922E+01 0.508E+03 -.254E+01 0.119E+02 -.509E+03 0.328E+00 -.269E+01 0.140E+01 0.651E-03 0.266E-03 -.112E-01
0.188E+02 -.125E+01 -.743E+02 -.160E+02 0.219E+01 0.752E+02 -.303E+01 -.563E+00 -.145E+01 -.197E-01 -.652E-02 -.183E-01
0.814E+01 0.272E+00 0.375E+03 -.795E+01 -.103E+00 -.375E+03 -.191E+00 -.154E+00 0.226E+00 -.559E-03 0.377E-03 -.734E-02
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0.195E+00 0.691E-01 0.751E+02 -.304E+00 -.259E+00 -.748E+02 0.439E-02 -.346E-01 -.235E-01 0.437E-02 0.798E-02 -.144E-01
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0.257E+02 -.595E+02 -.444E+03 -.266E+02 0.594E+02 0.444E+03 0.968E+00 0.163E+00 -.377E-02 0.810E-02 0.381E-02 0.310E-01
0.299E+01 -.144E+02 0.509E+03 -.324E+01 0.170E+02 -.511E+03 0.244E+00 -.262E+01 0.155E+01 0.128E-02 0.127E-04 -.131E-01
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0.783E+02 0.904E+02 -.859E+03 -.816E+02 -.739E+02 0.890E+03 0.329E+01 -.166E+02 -.308E+02 -.124E-01 -.268E-02 0.452E-01
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0.893E+02 -.471E+02 0.892E+03 -.116E+03 0.426E+02 -.912E+03 0.262E+02 0.447E+01 0.203E+02 0.103E-02 0.229E-02 -.193E-01
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0.100E+02 0.949E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.226E+01 0.232E+02 0.230E+01 -.130E-02 0.187E-03 -.129E-01
0.426E+02 0.268E+02 -.143E+03 -.535E+02 -.312E+02 0.125E+03 0.112E+02 0.455E+01 0.168E+02 0.594E-02 -.970E-02 -.413E-03
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0.689E+02 -.475E+02 0.909E+03 -.903E+02 0.409E+02 -.934E+03 0.214E+02 0.663E+01 0.247E+02 -.931E-03 -.747E-03 -.205E-01
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-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.979E-04 0.186E-03 -.332E-02
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.241E-03 -.646E-03 -.372E-02
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.866E-04 0.533E-03 -.273E-02
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.337E-03 0.493E-03 -.369E-02
-.301E+02 0.426E+02 -.295E+02 0.354E+02 -.461E+02 0.251E+02 -.536E+01 0.352E+01 0.442E+01 0.602E-02 -.477E-03 0.223E-02
0.463E+02 0.545E+02 -.943E+02 -.521E+02 -.592E+02 0.909E+02 0.578E+01 0.465E+01 0.339E+01 -.426E-02 -.300E-02 0.366E-02
0.510E+02 -.745E+02 -.147E+03 -.561E+02 0.808E+02 0.147E+03 0.527E+01 -.630E+01 0.383E+00 0.551E-03 -.452E-02 0.574E-02
-.254E+02 0.753E+02 -.160E+03 0.279E+02 -.831E+02 0.161E+03 -.238E+01 0.777E+01 -.353E+00 -.147E-02 0.447E-02 0.826E-02
0.262E+02 -.342E+01 -.197E+03 -.303E+02 0.762E+00 0.204E+03 0.413E+01 0.267E+01 -.653E+01 -.523E-03 -.885E-03 0.474E-02
-.799E+02 -.494E+02 -.154E+03 0.865E+02 0.543E+02 0.154E+03 -.659E+01 -.495E+01 -.441E+00 -.412E-01 -.320E-01 0.287E-03
-.139E+02 -.164E+02 -.195E+03 0.172E+02 0.164E+02 0.203E+03 -.304E+01 -.132E+00 -.780E+01 0.631E-02 -.799E-02 -.159E-01
0.491E+02 -.683E+02 -.203E+03 -.519E+02 0.724E+02 0.210E+03 0.263E+01 -.393E+01 -.715E+01 0.662E-02 -.654E-02 0.669E-02
-----------------------------------------------------------------------------------------------
-.949E+02 -.793E+02 0.557E+02 0.654E-12 -.298E-12 0.139E-11 0.948E+02 0.793E+02 -.562E+02 0.110E+00 -.614E-01 0.627E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.015369 0.083161 0.185861
3.59852 1.21201 7.19910 -0.072551 -0.057524 0.031051
2.94729 0.87095 14.27184 0.040234 0.113573 0.067807
0.93550 3.87752 3.50982 -0.002237 -0.037359 0.064989
0.86725 3.72603 10.84013 -0.240120 0.370863 -0.590135
3.38170 3.61775 5.35951 -0.006090 0.015667 0.010867
3.32657 3.38963 12.57222 0.043577 -0.056872 0.001925
1.21249 6.15458 8.95201 -0.100134 -0.216354 0.284827
3.65594 6.08705 7.18763 -0.016332 0.009587 0.135479
3.08513 5.79812 14.37477 0.144789 0.046158 0.249057
1.06302 8.73520 3.43736 0.002354 -0.000981 0.059620
0.81718 8.54004 10.86348 0.149127 -0.060927 -0.050519
3.46113 8.49872 5.35635 -0.013363 -0.034669 0.009671
3.31967 8.20464 12.62247 0.005740 -0.017616 -0.032208
6.04509 1.69179 9.06343 0.030625 -0.041406 -0.117549
8.42924 0.96791 7.22369 0.076188 -0.021684 -0.002956
7.88732 1.21379 14.47481 0.042907 -0.019536 0.029357
5.77098 3.59982 3.48316 0.047956 -0.012724 0.088148
5.80366 4.14238 10.80307 -0.235243 0.836235 -0.125760
8.20936 3.39079 5.37960 0.030498 0.032915 0.011768
8.12358 3.44569 12.56066 0.064261 0.091295 0.083895
6.11699 6.61877 9.02632 -0.067305 -0.066628 0.205921
8.49158 5.89577 7.15046 0.044761 0.032068 0.109872
7.91959 6.42726 15.32376 0.091182 0.126411 0.115979
5.84218 8.47711 3.46119 0.041146 0.002722 0.096216
5.70641 9.01642 10.85556 0.353185 -0.674467 0.660762
8.30775 8.28976 5.30811 0.000732 0.011171 -0.007336
8.13953 8.33825 12.78318 0.096914 0.107563 0.068708
9.38285 3.78938 15.25128 0.044377 0.093095 0.033482
5.25100 2.20356 15.29100 -0.035890 -0.031873 -0.010810
5.78791 4.91984 16.83591 0.447350 -0.075647 0.637126
0.65333 0.17188 2.42458 -0.011118 -0.008450 -0.015421
0.74994 0.30361 10.27605 -0.119439 0.040337 -0.152209
2.89341 2.36961 6.29161 0.001326 0.032379 -0.010824
2.95199 1.82181 12.93790 0.041295 0.059928 -0.048060
1.46045 2.64167 2.52413 0.009188 0.029084 -0.023779
1.47769 2.71859 9.72552 -0.023834 -0.176021 -0.145388
4.03057 4.79419 6.27937 0.019099 -0.096522 -0.050325
3.43398 4.29005 13.92861 -0.016769 -0.063613 0.033660
4.48867 3.03385 4.31613 0.044165 -0.019489 -0.036525
4.32554 3.67707 11.26406 -0.452309 -0.688003 1.212839
2.12600 4.26732 4.55778 -0.056963 0.022263 -0.026482
1.88639 3.95756 12.04030 0.014668 0.040654 -0.022914
2.56083 0.70821 8.35057 0.052363 -0.005335 -0.063789
1.46363 0.71150 14.92949 -0.037516 -0.046364 -0.037241
0.09234 1.43359 7.87808 -0.054294 0.021109 -0.079878
8.74375 2.25653 15.42412 -0.078536 -0.019701 0.006921
0.45069 5.09392 2.57366 -0.007880 0.001276 -0.008869
0.64666 5.15975 10.10701 -0.234925 0.167442 -0.446922
2.96019 7.25541 6.28748 -0.017000 0.071104 -0.053424
3.62947 6.70624 13.13339 -0.024830 0.048359 -0.017625
1.57142 7.45479 2.50207 0.005908 -0.016070 -0.019742
1.35941 7.60751 9.65855 -0.015641 0.102483 0.021159
4.06550 9.69238 6.28906 0.021581 -0.052863 -0.024801
3.64484 9.21016 13.85815 -0.000478 -0.138485 0.025443
4.59993 7.91068 4.35144 0.035815 0.002449 -0.021215
4.24174 8.50351 11.33393 0.333673 0.205018 -0.417845
2.23129 9.13437 4.50555 -0.042406 0.023127 -0.020400
1.77019 8.45361 12.17825 0.105032 0.012316 0.066141
2.65578 5.64968 8.40041 0.066974 0.025871 -0.105910
0.23574 6.28246 7.66394 -0.026912 0.060316 -0.107219
8.99860 5.27663 15.90384 0.055887 -0.020863 -0.066119
5.39286 9.64919 2.45196 0.007904 -0.012572 -0.025824
5.56414 0.80571 10.34677 0.094436 -0.036954 0.200153
7.92117 1.92295 6.01240 -0.028862 0.046221 -0.005437
7.61004 1.96354 13.03775 -0.034566 0.011250 -0.003198
6.29447 2.33133 2.54012 -0.012712 0.011366 -0.021069
6.37552 3.18754 9.61375 0.075872 -0.083379 0.139507
8.52188 4.35878 6.64657 -0.008429 -0.110478 -0.080936
8.94609 4.18700 13.73081 -0.077945 -0.017237 -0.064000
9.45771 3.23266 4.35854 0.077405 -0.024320 -0.045735
9.17844 3.20512 11.41567 1.073334 -0.338087 -1.767472
6.93539 3.97313 4.56129 -0.069489 0.017504 -0.032853
6.84004 4.26359 12.05407 -0.014024 -0.007547 -0.046820
7.34988 0.97375 8.43341 -0.069445 0.020187 0.030114
6.47510 1.05885 15.30886 0.017062 -0.048744 -0.013470
4.90850 1.83569 7.92020 0.042590 0.007401 0.035097
3.81356 1.48015 15.52737 -0.057177 -0.026594 -0.041028
5.35614 4.78866 2.48025 -0.008163 0.012187 -0.047726
5.68422 5.66589 10.26642 -0.189109 0.081058 -0.388099
8.00619 6.80270 5.89388 -0.031058 0.057828 -0.042557
8.03995 7.00878 13.76543 0.037083 -0.027762 -0.106348
6.33458 7.19421 2.52223 0.007179 0.003182 -0.023170
6.27448 8.11851 9.63065 -0.005836 0.099024 -0.102812
8.62408 9.22829 6.60010 0.009034 -0.051659 -0.029357
8.56624 9.53987 13.94077 0.056316 -0.028324 -0.057396
9.55504 8.15649 4.28762 0.082441 -0.021910 -0.031705
9.08290 8.09782 11.38952 -1.029805 0.267368 2.104196
7.03777 8.88650 4.49301 -0.084508 0.046529 -0.051427
6.71059 8.84447 12.16975 -0.133406 0.016080 -0.145694
7.51958 6.08489 8.43223 -0.000029 -0.013765 -0.057622
6.47149 5.72570 15.55990 -0.155849 0.078097 -0.107169
5.02470 6.66391 7.83341 -0.026470 0.017941 -0.096323
3.94962 5.92042 15.77261 -0.058749 -0.170238 -0.603389
5.36753 3.40890 16.34907 -0.104863 -0.012239 -0.103760
5.26756 2.70121 13.71308 0.012966 0.022582 -0.026422
8.15232 7.65590 16.39549 -0.024456 -0.027481 -0.043281
1.17018 3.59530 15.76030 -0.030599 0.026482 -0.011285
1.56420 6.33271 14.63925 0.023309 -0.010386 -0.014172
7.02348 4.53818 17.91307 0.101403 0.026999 -0.113227
4.77250 5.67971 17.93612 -0.102639 0.015392 -0.171360
0.96103 1.11568 2.52083 0.002116 -0.016430 -0.005293
1.90207 2.92574 1.70741 0.006510 -0.015941 0.008344
0.89076 5.98822 2.57460 0.007532 0.003183 0.001009
2.00258 7.70348 1.66802 -0.001250 -0.010280 0.025133
5.72800 0.84158 2.53904 0.005214 -0.012108 -0.020071
6.67070 2.59686 1.68494 0.004418 -0.011073 0.010355
5.73064 5.71084 2.54542 0.014547 0.013725 0.000711
6.72419 7.44694 1.66909 0.009676 -0.016227 0.019800
5.95623 2.24313 13.17886 -0.028038 0.058128 0.023562
0.78547 0.15427 14.49998 -0.023210 0.016222 0.022247
7.51553 8.38894 16.32344 0.086019 0.003132 0.054489
1.43558 2.65260 15.78895 0.039784 0.006326 0.009864
1.09356 5.99718 15.42565 -0.060295 0.012995 -0.006799
7.78509 5.14097 17.94733 0.002331 -0.060558 -0.048310
5.14483 5.68442 18.83194 0.174051 -0.134438 0.002248
3.62483 6.37616 16.55984 -0.178941 0.188396 0.267438
-----------------------------------------------------------------------------------
total drift: 0.006460 -0.016188 0.055510
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4352336302 eV
energy without entropy= -846.4474324584 energy(sigma->0) = -846.43929991
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.503 2.113
5 0.624 0.999 0.532 2.156
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.476 2.014
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.988 0.503 2.121
11 0.627 0.983 0.505 2.115
12 0.621 0.985 0.519 2.125
13 0.619 0.974 0.508 2.102
14 0.627 0.997 0.525 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 0.473 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 0.519 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.937 0.462 2.018
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.980 0.518 2.116
28 0.597 0.883 0.424 1.904
29 0.623 0.955 0.473 2.051
30 0.623 0.969 0.491 2.084
31 0.607 0.915 0.448 1.971
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.981 0.006 4.222
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.240
38 1.233 2.996 0.005 4.234
39 1.237 3.004 0.006 4.248
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.011 0.006 4.255
44 1.235 2.991 0.006 4.232
45 1.240 2.970 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.237 2.962 0.006 4.204
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.238 2.992 0.006 4.236
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.005 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.952 0.006 4.198
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 1.242 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.242
75 1.232 3.005 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 2.972 0.007 4.222
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 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 2.998 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.233 2.946 0.005 4.184
87 1.229 3.009 0.004 4.242
88 1.238 2.951 0.005 4.195
89 1.233 2.995 0.005 4.233
90 1.229 2.981 0.004 4.215
91 1.231 3.008 0.005 4.244
92 1.238 2.977 0.006 4.221
93 1.231 3.007 0.005 4.242
94 1.239 2.986 0.010 4.235
95 1.227 3.000 0.004 4.232
96 1.246 2.979 0.010 4.235
97 1.245 2.949 0.011 4.205
98 1.246 2.956 0.011 4.213
99 1.244 2.960 0.010 4.215
100 1.244 2.944 0.010 4.198
101 1.246 2.947 0.011 4.204
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 0.153 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 0.154 0.006 0.000 0.160
116 0.155 0.006 0.000 0.161
117 0.151 0.006 0.000 0.158
--------------------------------------------------
tot 108.12 239.29 16.09 363.49
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. 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): 1075.886
User time (sec): 880.977
System time (sec): 194.909
Elapsed time (sec): 1075.917
Maximum memory used (kb): 942820.
Average memory used (kb): N/A
Minor page faults: 317536
Major page faults: 0
Voluntary context switches: 22268