./iterations/neb0_image07_iter27_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 04:29:49
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.64 35 1.64 78 1.65
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.61 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.350 0.538- 39 1.64 43 1.64 35 1.65 41 1.68
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.320 0.597 0.616- 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 88 1.63 59 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.841 0.539- 57 1.61 51 1.62 55 1.62 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 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 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 1.57 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 0.809 0.655 0.653- 92 1.63 97 1.64 82 1.67 62 1.69
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 1.67 88 1.68 86 1.72
29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.543 0.224 0.653- 95 1.62 78 1.63 96 1.66 76 1.70
31 0.592 0.506 0.717- 95 1.63 92 1.64 100 1.67 101 1.74
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.304 0.189 0.553- 3 1.64 7 1.65
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 0.357 0.442 0.596- 10 1.62 7 1.64
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.68
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.195 0.407 0.514- 5 1.61 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.151 0.073 0.637- 111 0.98 3 1.64
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
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 0.377 0.689 0.563- 14 1.62 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 0.374 0.944 0.592- 14 1.62 3 1.62
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.183 0.865 0.520- 14 1.63 12 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.925 0.541 0.678- 29 1.67 24 1.69
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.783 0.200 0.556- 21 1.64 17 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.57 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.666 0.101 0.652- 17 1.65 30 1.70
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.149 0.663- 30 1.63 3 1.65
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.830 0.717 0.587- 28 1.67 24 1.67
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.886 0.979 0.594- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.68
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.661 0.581 0.662- 24 1.63 31 1.64
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.403 0.616 0.677- 117 0.96 10 1.66
95 0.553 0.351 0.697- 30 1.62 31 1.63
96 0.542 0.272 0.585- 110 0.99 30 1.66
97 0.830 0.780 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.162 0.648 0.625- 114 0.98 10 1.63
100 0.713 0.466 0.765- 115 0.97 31 1.67
101 0.492 0.592 0.767- 116 0.94 31 1.74
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.614 0.229 0.561- 96 0.99
111 0.081 0.016 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.113 0.615 0.658- 99 0.98
115 0.794 0.523 0.768- 100 0.97
116 0.520 0.587 0.806- 101 0.94
117 0.373 0.663 0.711- 94 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.303926990 0.088933360 0.609104730
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.343373400 0.350427530 0.537901290
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.319632290 0.596932820 0.615852040
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341738230 0.840890840 0.538762150
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.812186890 0.122054910 0.616942640
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.834073720 0.353505790 0.536083740
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.809437360 0.655166850 0.652640400
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836790930 0.855811700 0.545149850
0.964458440 0.387928700 0.650758080
0.542618980 0.223524780 0.652724120
0.592055600 0.506152240 0.717365480
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303869670 0.189152250 0.552716600
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.356573850 0.441763370 0.596421420
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194821480 0.406976960 0.514274210
0.262802610 0.072679470 0.356440280
0.151044020 0.072763410 0.637210480
0.009476160 0.147120430 0.336272340
0.896328710 0.231065010 0.658181740
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.377091690 0.689245970 0.562504490
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373646870 0.943578040 0.591673220
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.183266310 0.865434230 0.519686670
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.925404520 0.541396120 0.678396230
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782981720 0.200362070 0.555949970
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918298540 0.429254040 0.586099310
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.702124220 0.436723550 0.514545830
0.754273190 0.099930330 0.359976310
0.666006020 0.100749790 0.651645290
0.503729170 0.188385610 0.338070050
0.395267840 0.148813300 0.662792500
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.829643470 0.717257970 0.586683300
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885752940 0.978680180 0.593577970
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689466710 0.907786370 0.519287430
0.771688900 0.624455430 0.359925960
0.661011930 0.580924920 0.661769390
0.515654500 0.683876040 0.334365410
0.403400800 0.615630370 0.677169150
0.552947200 0.350794380 0.696744980
0.542047530 0.272178820 0.585017530
0.830377490 0.780012250 0.698880340
0.120953400 0.365790980 0.672669460
0.161918350 0.648190460 0.624765950
0.712861230 0.466266860 0.765237420
0.491781710 0.591528790 0.767346360
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
0.613952230 0.229377080 0.561235590
0.081060740 0.015683260 0.618779090
0.768945520 0.858177280 0.695098930
0.147718400 0.268814700 0.673994670
0.112697280 0.615038150 0.658418150
0.794380600 0.522542980 0.768194270
0.520140290 0.587315790 0.805637790
0.372628490 0.663307250 0.710743390
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
0.30392699 0.08893336 0.60910473
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34337340 0.35042753 0.53790129
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31963229 0.59693282 0.61585204
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34173823 0.84089084 0.53876215
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81218689 0.12205491 0.61694264
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83407372 0.35350579 0.53608374
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.80943736 0.65516685 0.65264040
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83679093 0.85581170 0.54514985
0.96445844 0.38792870 0.65075808
0.54261898 0.22352478 0.65272412
0.59205560 0.50615224 0.71736548
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30386967 0.18915225 0.55271660
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35657385 0.44176337 0.59642142
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19482148 0.40697696 0.51427421
0.26280261 0.07267947 0.35644028
0.15104402 0.07276341 0.63721048
0.00947616 0.14712043 0.33627234
0.89632871 0.23106501 0.65818174
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37709169 0.68924597 0.56250449
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37364687 0.94357804 0.59167322
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18326631 0.86543423 0.51968667
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92540452 0.54139612 0.67839623
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78298172 0.20036207 0.55594997
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91829854 0.42925404 0.58609931
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70212422 0.43672355 0.51454583
0.75427319 0.09993033 0.35997631
0.66600602 0.10074979 0.65164529
0.50372917 0.18838561 0.33807005
0.39526784 0.14881330 0.66279250
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82964347 0.71725797 0.58668330
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88575294 0.97868018 0.59357797
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68946671 0.90778637 0.51928743
0.77168890 0.62445543 0.35992596
0.66101193 0.58092492 0.66176939
0.51565450 0.68387604 0.33436541
0.40340080 0.61563037 0.67716915
0.55294720 0.35079438 0.69674498
0.54204753 0.27217882 0.58501753
0.83037749 0.78001225 0.69888034
0.12095340 0.36579098 0.67266946
0.16191835 0.64819046 0.62476595
0.71286123 0.46626686 0.76523742
0.49178171 0.59152879 0.76734636
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
0.61395223 0.22937708 0.56123559
0.08106074 0.01568326 0.61877909
0.76894552 0.85817728 0.69509893
0.14771840 0.26881470 0.67399467
0.11269728 0.61503815 0.65841815
0.79438060 0.52254298 0.76819427
0.52014029 0.58731579 0.80563779
0.37262849 0.66330725 0.71074339
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.96156185 0.86659512 14.26991070
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.34594029 3.41467799 12.60177929
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.11459932 5.81670442 14.42798452
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.33000667 8.19390943 12.62194725
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.91420896 1.18934210 14.45353475
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12748123 3.44467354 12.55919831
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.88741666 6.38415544 15.28985045
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15395860 8.33930306 12.77159624
9.39799167 3.78010139 15.24575206
5.28745298 2.17809698 15.29181181
5.76917922 4.93210940 16.80620891
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.96100330 1.84316005 12.94886764
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.47456970 4.30468364 13.97277017
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89840284 3.96571373 12.04825162
2.56083273 0.70821201 8.35056882
1.47182126 0.70902995 14.92836322
0.09233874 1.43358855 7.87808077
8.73411378 2.25157140 15.41967119
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.67450210 6.71623329 13.17817519
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64093467 9.19452637 13.86153086
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.78580557 8.43306808 12.17505301
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.01743777 5.27553704 15.89324979
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62962443 1.95239213 13.02461799
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94819483 4.18278873 13.73094708
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84172308 4.25557402 12.05461505
7.34987933 0.97375311 8.43340980
6.48977578 0.98173819 15.26653733
4.90849823 1.83568967 7.92019695
3.85161632 1.45008442 15.52769060
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.08431146 6.98919118 13.74462861
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.63106009 9.53657285 13.90615474
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71838425 8.84576088 12.16569974
7.51958358 6.08489354 8.43223021
6.44111177 5.66071832 15.50372150
5.02470246 6.66390697 7.83340583
3.93086648 5.99889933 15.86450215
5.38809446 3.41825269 16.32311843
5.28188459 2.65219752 13.70560349
8.09146398 7.60068897 16.37314496
1.17860863 3.56438436 15.75908485
1.57778422 6.31617526 14.63681675
6.94634794 4.54345349 17.92773740
4.79207835 5.76404582 17.97714497
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
5.98254699 2.23512367 13.14844781
0.78988179 0.15282270 14.49655851
7.49285121 8.36235403 16.28455530
1.43941536 2.61941646 15.79013145
1.09815836 5.99312855 15.42520972
7.74069877 5.09182601 17.99700954
5.06841343 5.72299300 18.87422434
3.63101125 6.46347810 16.65106870
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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) : 0.4235408E+04 (-0.2386026E+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 = 46015.88087675
-Hartree energ DENC = -76126.51198944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86353560
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01052028
eigenvalues EBANDS = -1926.87426307
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.40755596 eV
energy without entropy = 4235.41807625 energy(sigma->0) = 4235.41106272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4660846E+04 (-0.4563704E+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 = 46015.88087675
-Hartree energ DENC = -76126.51198944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86353560
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01730891
eigenvalues EBANDS = -6587.74764220
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.43799398 eV
energy without entropy = -425.45530288 energy(sigma->0) = -425.44376361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5168971E+03 (-0.5146216E+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 = 46015.88087675
-Hartree energ DENC = -76126.51198944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86353560
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01768328
eigenvalues EBANDS = -7104.64511389
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.33509129 eV
energy without entropy = -942.35277457 energy(sigma->0) = -942.34098572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1241317E+02 (-0.1236655E+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 = 46015.88087675
-Hartree energ DENC = -76126.51198944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86353560
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01813877
eigenvalues EBANDS = -7117.05873525
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.74825716 eV
energy without entropy = -954.76639593 energy(sigma->0) = -954.75430342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4027926E+00 (-0.4022532E+00)
number of electron 560.0000416 magnetization
augmentation part 51.9046295 magnetization
Broyden mixing:
rms(total) = 0.81083E+01 rms(broyden)= 0.81027E+01
rms(prec ) = 0.84210E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.88087675
-Hartree energ DENC = -76126.51198944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86353560
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01793751
eigenvalues EBANDS = -7117.46132664
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.15104981 eV
energy without entropy = -955.16898732 energy(sigma->0) = -955.15702898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081467E+03 (-0.4711229E+02)
number of electron 560.0000352 magnetization
augmentation part 42.2549270 magnetization
Broyden mixing:
rms(total) = 0.37517E+01 rms(broyden)= 0.37494E+01
rms(prec ) = 0.37847E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1325
1.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.88087675
-Hartree energ DENC = -77441.39420816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.71465684
PAW double counting = 45798.17991297 -45401.53200561
entropy T*S EENTRO = 0.01160752
eigenvalues EBANDS = -5754.58231845
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00430715 eV
energy without entropy = -847.01591467 energy(sigma->0) = -847.00817633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4581699E+00 (-0.1459011E+01)
number of electron 560.0000350 magnetization
augmentation part 41.5709591 magnetization
Broyden mixing:
rms(total) = 0.14580E+01 rms(broyden)= 0.14578E+01
rms(prec ) = 0.14865E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
1.2753 1.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.88087675
-Hartree energ DENC = -77655.67429034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.77747441
PAW double counting = 65280.12850518 -64883.14825793
entropy T*S EENTRO = 0.01159624
eigenvalues EBANDS = -5551.23921253
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54613723 eV
energy without entropy = -846.55773346 energy(sigma->0) = -846.55000264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3552833E+00 (-0.9542221E-01)
number of electron 560.0000352 magnetization
augmentation part 41.7849798 magnetization
Broyden mixing:
rms(total) = 0.59791E+00 rms(broyden)= 0.59789E+00
rms(prec ) = 0.61591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5577
1.0845 1.0845 2.5041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.88087675
-Hartree energ DENC = -77759.45176327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.69359404
PAW double counting = 75145.73868820 -74748.80542473
entropy T*S EENTRO = 0.01159767
eigenvalues EBANDS = -5450.97559355
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19085391 eV
energy without entropy = -846.20245159 energy(sigma->0) = -846.19471981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7082803E-01 (-0.4251986E-01)
number of electron 560.0000351 magnetization
augmentation part 41.7103769 magnetization
Broyden mixing:
rms(total) = 0.86833E-01 rms(broyden)= 0.86790E-01
rms(prec ) = 0.99695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5014
2.5175 1.0370 1.0370 1.4139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.88087675
-Hartree energ DENC = -77894.24086586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.63339235
PAW double counting = 83000.93273278 -82604.56591847
entropy T*S EENTRO = 0.01159781
eigenvalues EBANDS = -5321.48901224
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12002588 eV
energy without entropy = -846.13162369 energy(sigma->0) = -846.12389182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.4890795E-02 (-0.6860453E-02)
number of electron 560.0000351 magnetization
augmentation part 41.6675080 magnetization
Broyden mixing:
rms(total) = 0.57699E-01 rms(broyden)= 0.57669E-01
rms(prec ) = 0.68565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3936
2.5567 1.6756 1.0240 1.0240 0.6875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.88087675
-Hartree energ DENC = -77922.18757134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19502495
PAW double counting = 82535.17247270 -82138.76761218
entropy T*S EENTRO = 0.01159768
eigenvalues EBANDS = -5294.13709463
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11513509 eV
energy without entropy = -846.12673277 energy(sigma->0) = -846.11900098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.6169933E-02 (-0.6671736E-03)
number of electron 560.0000351 magnetization
augmentation part 41.6808253 magnetization
Broyden mixing:
rms(total) = 0.32198E-01 rms(broyden)= 0.32195E-01
rms(prec ) = 0.44053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4861
2.4802 2.3211 1.0304 1.0304 1.0273 1.0273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.88087675
-Hartree energ DENC = -77936.87132158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32303583
PAW double counting = 82327.45962090 -81930.96724288
entropy T*S EENTRO = 0.01159944
eigenvalues EBANDS = -5279.66270460
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10896516 eV
energy without entropy = -846.12056460 energy(sigma->0) = -846.11283164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.5881103E-02 (-0.7601230E-03)
number of electron 560.0000351 magnetization
augmentation part 41.6812240 magnetization
Broyden mixing:
rms(total) = 0.12625E-01 rms(broyden)= 0.12612E-01
rms(prec ) = 0.23915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5068
2.9414 2.5125 1.1516 1.1516 0.9115 0.9393 0.9393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.88087675
-Hartree energ DENC = -77959.98120029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48212348
PAW double counting = 81990.91634601 -81594.35141472
entropy T*S EENTRO = 0.01160664
eigenvalues EBANDS = -5256.77859290
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10308405 eV
energy without entropy = -846.11469069 energy(sigma->0) = -846.10695293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1772898E-03 (-0.5170649E-03)
number of electron 560.0000351 magnetization
augmentation part 41.6869135 magnetization
Broyden mixing:
rms(total) = 0.14876E-01 rms(broyden)= 0.14870E-01
rms(prec ) = 0.20081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5143
3.1701 2.5377 1.1696 1.1696 1.1535 1.1535 0.8801 0.8801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.88087675
-Hartree energ DENC = -77977.28051789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56684420
PAW double counting = 81910.99065993 -81514.37663634
entropy T*S EENTRO = 0.01161721
eigenvalues EBANDS = -5239.61292161
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10290676 eV
energy without entropy = -846.11452397 energy(sigma->0) = -846.10677916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3174273E-02 (-0.3435970E-03)
number of electron 560.0000351 magnetization
augmentation part 41.6846126 magnetization
Broyden mixing:
rms(total) = 0.10263E-01 rms(broyden)= 0.10253E-01
rms(prec ) = 0.13648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6462
3.6528 2.4670 2.4670 1.1362 1.1362 0.9745 0.9745 1.0035 1.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.88087675
-Hartree energ DENC = -77988.62293481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60959200
PAW double counting = 81960.57461511 -81563.96085927
entropy T*S EENTRO = 0.01162205
eigenvalues EBANDS = -5228.31616385
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10608104 eV
energy without entropy = -846.11770308 energy(sigma->0) = -846.10995505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.5387602E-02 (-0.1488396E-03)
number of electron 560.0000351 magnetization
augmentation part 41.6837455 magnetization
Broyden mixing:
rms(total) = 0.43218E-02 rms(broyden)= 0.43155E-02
rms(prec ) = 0.59214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7576
5.1816 2.7854 2.4836 1.0965 1.0965 1.1037 1.1037 0.9156 0.9049 0.9049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.88087675
-Hartree energ DENC = -78000.86087251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64195641
PAW double counting = 82077.91523859 -81681.30852188
entropy T*S EENTRO = 0.01163590
eigenvalues EBANDS = -5216.10895289
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11146864 eV
energy without entropy = -846.12310453 energy(sigma->0) = -846.11534727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2299862E-02 (-0.6384697E-04)
number of electron 560.0000351 magnetization
augmentation part 41.6810768 magnetization
Broyden mixing:
rms(total) = 0.40261E-02 rms(broyden)= 0.40241E-02
rms(prec ) = 0.46614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6873
5.4455 2.7556 2.4864 1.0774 1.0774 1.0765 1.0765 0.9206 0.9206 0.8618
0.8618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.88087675
-Hartree energ DENC = -78005.63034216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65439111
PAW double counting = 82075.53432558 -81678.93317033
entropy T*S EENTRO = 0.01164071
eigenvalues EBANDS = -5211.34866114
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11376850 eV
energy without entropy = -846.12540921 energy(sigma->0) = -846.11764874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.8646601E-03 (-0.1337252E-04)
number of electron 560.0000351 magnetization
augmentation part 41.6818633 magnetization
Broyden mixing:
rms(total) = 0.25831E-02 rms(broyden)= 0.25824E-02
rms(prec ) = 0.31404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7513
5.8001 2.7326 2.4642 1.4931 1.4931 1.0995 1.0995 0.9677 0.9677 0.9032
0.9976 0.9976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.88087675
-Hartree energ DENC = -78006.22828396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64858813
PAW double counting = 82064.36481525 -81667.76175329
entropy T*S EENTRO = 0.01164024
eigenvalues EBANDS = -5210.74768726
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11463316 eV
energy without entropy = -846.12627340 energy(sigma->0) = -846.11851324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2814
total energy-change (2. order) :-0.1142279E-02 (-0.5802772E-05)
number of electron 560.0000351 magnetization
augmentation part 41.6819160 magnetization
Broyden mixing:
rms(total) = 0.11779E-02 rms(broyden)= 0.11772E-02
rms(prec ) = 0.16281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8588
7.0749 3.1567 2.4954 2.3146 0.9499 0.9499 1.1908 1.1908 0.9827 0.9827
1.0169 1.0169 0.8419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.88087675
-Hartree energ DENC = -78006.93402517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64497820
PAW double counting = 82051.95314702 -81655.35153128
entropy T*S EENTRO = 0.01164030
eigenvalues EBANDS = -5210.03803223
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11577544 eV
energy without entropy = -846.12741574 energy(sigma->0) = -846.11965554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.6902033E-03 (-0.3382421E-05)
number of electron 560.0000351 magnetization
augmentation part 41.6820094 magnetization
Broyden mixing:
rms(total) = 0.11183E-02 rms(broyden)= 0.11180E-02
rms(prec ) = 0.12707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8412
7.2701 3.1684 2.4509 2.3897 1.2811 1.2811 0.9932 0.9932 1.0538 1.0538
1.0502 0.9073 0.9073 0.9762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.88087675
-Hartree energ DENC = -78007.54013983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64111867
PAW double counting = 82048.47756697 -81651.87726788
entropy T*S EENTRO = 0.01164106
eigenvalues EBANDS = -5209.42743237
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11646564 eV
energy without entropy = -846.12810670 energy(sigma->0) = -846.12034599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.1258637E-03 (-0.2868606E-05)
number of electron 560.0000351 magnetization
augmentation part 41.6819701 magnetization
Broyden mixing:
rms(total) = 0.79675E-03 rms(broyden)= 0.79583E-03
rms(prec ) = 0.90640E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8010
7.3941 3.2482 2.5209 2.4432 1.0783 1.0783 1.2292 1.2292 1.0670 1.0670
0.9310 0.9331 0.9331 0.9317 0.9317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.88087675
-Hartree energ DENC = -78007.57390975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64185946
PAW double counting = 82047.75969281 -81651.15888971
entropy T*S EENTRO = 0.01164172
eigenvalues EBANDS = -5209.39503378
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11659150 eV
energy without entropy = -846.12823323 energy(sigma->0) = -846.12047208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.7629127E-04 (-0.5757298E-06)
number of electron 560.0000351 magnetization
augmentation part 41.6820826 magnetization
Broyden mixing:
rms(total) = 0.43058E-03 rms(broyden)= 0.43038E-03
rms(prec ) = 0.52348E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8836
7.8173 3.8190 2.7260 2.4657 1.6014 1.6014 1.0808 1.0808 0.9892 0.9892
1.1165 1.1165 0.8700 0.9436 0.9603 0.9603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.88087675
-Hartree energ DENC = -78007.56851842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64115954
PAW double counting = 82046.74831455 -81650.14698435
entropy T*S EENTRO = 0.01164173
eigenvalues EBANDS = -5209.40032858
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11666780 eV
energy without entropy = -846.12830952 energy(sigma->0) = -846.12054837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.7945399E-04 (-0.7253309E-06)
number of electron 560.0000351 magnetization
augmentation part 41.6820592 magnetization
Broyden mixing:
rms(total) = 0.33060E-03 rms(broyden)= 0.33027E-03
rms(prec ) = 0.36534E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8711
8.0947 4.2462 2.8361 2.4771 1.5293 1.5293 1.0104 1.0104 0.9683 0.9683
1.2139 1.2139 1.0241 1.0241 0.8972 0.8829 0.8829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.88087675
-Hartree energ DENC = -78007.60474836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64202786
PAW double counting = 82046.71370605 -81650.11184671
entropy T*S EENTRO = 0.01164209
eigenvalues EBANDS = -5209.36557593
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11674725 eV
energy without entropy = -846.12838934 energy(sigma->0) = -846.12062795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.9943251E-05 (-0.4266682E-06)
number of electron 560.0000351 magnetization
augmentation part 41.6820592 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.88087675
-Hartree energ DENC = -78007.61037984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64252233
PAW double counting = 82047.01975690 -81650.41782947
entropy T*S EENTRO = 0.01164212
eigenvalues EBANDS = -5209.36051696
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11675719 eV
energy without entropy = -846.12839931 energy(sigma->0) = -846.12063790
--------------------------------------------------------------------------------------------------------
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 -90.1967 2 -90.2416 3 -90.0301 4 -89.9990 5 -89.9472
6 -90.2160 7 -90.2475 8 -90.0987 9 -90.1912 10 -89.8938
11 -89.9774 12 -90.2950 13 -90.2057 14 -90.0487 15 -90.3393
16 -90.2215 17 -90.9424 18 -90.0127 19 -90.2292 20 -90.1861
21 -90.2408 22 -90.1380 23 -90.1229 24 -90.4800 25 -89.9963
26 -90.4299 27 -90.1839 28 -91.0832 29 -90.5596 30 -90.4351
31 -90.2035 32 -75.5128 33 -76.1767 34 -76.1194 35 -75.8050
36 -76.5257 37 -75.9817 38 -76.1156 39 -75.7510 40 -76.0820
41 -76.0710 42 -76.0887 43 -75.5203 44 -76.1080 45 -76.0995
46 -76.1147 47 -76.4395 48 -75.5390 49 -75.8868 50 -76.0762
51 -75.9056 52 -76.5081 53 -76.1032 54 -76.1292 55 -76.0190
56 -76.0731 57 -76.1782 58 -76.0718 59 -76.1953 60 -76.0459
61 -76.0109 62 -76.2311 63 -75.5427 64 -76.3592 65 -76.1041
66 -76.6807 67 -76.5726 68 -76.2884 69 -76.0840 70 -76.3538
71 -76.0918 72 -76.1865 73 -76.0736 74 -76.3678 75 -76.1806
76 -76.4236 77 -76.2053 78 -76.0278 79 -75.5683 80 -75.9801
81 -76.0669 82 -76.3090 83 -76.5687 84 -76.1130 85 -76.1254
86 -76.7235 87 -76.0730 88 -76.3811 89 -76.0594 90 -76.2958
91 -76.0983 92 -76.0744 93 -76.1154 94 -76.2393 95 -76.1737
96 -76.1769 97 -76.0165 98 -76.1317 99 -75.8066 100 -75.1683
101 -75.5496 102 -39.0003 103 -40.7500 104 -39.0395 105 -40.7242
106 -39.0118 107 -40.7860 108 -39.0451 109 -40.7851 110 -40.1203
111 -40.0754 112 -40.2930 113 -39.9822 114 -39.8706 115 -39.6250
116 -40.2190 117 -40.2670
E-fermi : -1.6714 XC(G=0): -6.1328 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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253 -3.0876 2.00000
254 -3.0673 2.00000
255 -3.0513 2.00000
256 -3.0393 2.00000
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258 -3.0319 2.00000
259 -3.0146 2.00000
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262 -2.9476 2.00000
263 -2.9099 2.00000
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265 -2.8325 2.00000
266 -2.8049 2.00000
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270 -2.7186 2.00000
271 -2.6882 2.00000
272 -2.6352 2.00000
273 -2.6071 2.00000
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275 -2.5807 2.00000
276 -2.5419 2.00000
277 -2.5229 2.00000
278 -2.4714 2.00000
279 -2.2825 2.00014
280 -1.8407 2.00197
281 2.7041 -0.00000
282 3.0707 -0.00000
283 3.6678 0.00000
284 4.1086 0.00000
285 4.3430 0.00000
286 4.3679 0.00000
287 4.5044 0.00000
288 4.6525 0.00000
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290 4.8701 0.00000
291 4.9563 0.00000
292 5.0646 0.00000
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295 5.2548 0.00000
296 5.3426 0.00000
297 5.3871 0.00000
298 5.3998 0.00000
299 5.5296 0.00000
300 5.5523 0.00000
301 5.6120 0.00000
302 5.7253 0.00000
303 5.7790 0.00000
304 5.8467 0.00000
305 5.8624 0.00000
306 5.9395 0.00000
307 6.0226 0.00000
308 6.1149 0.00000
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310 6.2013 0.00000
311 6.2122 0.00000
312 6.2557 0.00000
313 6.3147 0.00000
314 6.3567 0.00000
315 6.3617 0.00000
316 6.4298 0.00000
317 6.4428 0.00000
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319 6.5156 0.00000
320 6.5290 0.00000
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322 6.6078 0.00000
323 6.6136 0.00000
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335 6.9895 0.00000
336 7.0184 0.00000
337 7.0778 0.00000
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339 7.1285 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
19.197 26.788 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.788 37.386 -0.003 -0.001 -0.002 -0.005 -0.003 -0.003
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-0.001 -0.002 0.000 -0.000 4.281 0.000 -0.000 7.984
-0.004 -0.005 7.984 -0.000 0.000 14.901 -0.001 0.000
-0.002 -0.003 -0.000 7.984 -0.000 -0.001 14.900 -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
13.354 -7.077 0.198 0.009 0.072 -0.081 -0.006 -0.032
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0.198 -0.117 5.978 0.058 -0.117 -1.967 -0.015 0.045
0.009 -0.004 0.058 6.439 0.020 -0.015 -2.146 -0.009
0.072 -0.040 -0.117 0.020 5.973 0.045 -0.009 -1.964
-0.081 0.047 -1.967 -0.015 0.045 0.667 0.005 -0.017
-0.006 0.003 -0.015 -2.146 -0.009 0.005 0.735 0.003
-0.032 0.018 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 57459.93379 57458.22123-68902.46278 -9.61380 320.73148 -153.81964
Hartree 67552.23160 67210.30057-56754.94824 17.70981 314.30678 -46.86142
E(xc) -2610.70872 -2608.98077 -2610.33414 0.75810 -0.10945 -0.31978
Local ************************117771.50811 16.07658 -638.54667 158.12157
n-local -805.16951 -796.33145 -781.37379 -8.94528 -1.17337 -4.28286
augment 337.31810 331.50852 328.81638 -0.33579 0.31700 3.03093
Kinetic 10558.42572 10465.87387 10421.71131 -7.00945 3.50957 45.49913
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.2080033 -27.2199186 -43.4859507 8.6401825 -0.9646684 1.3679342
in kB -13.1141621 -19.6049187 -31.3203923 6.2230192 -0.6947944 0.9852432
external PRESSURE = -21.3464910 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
-----------------------------------------------------------------------------------------------
0.444E+01 0.106E+02 0.735E+02 -.398E+01 -.978E+01 -.732E+02 -.450E+00 -.743E+00 -.917E-01 0.126E-03 0.582E-04 -.114E-04
0.229E+01 0.765E+01 0.231E+03 -.244E+01 -.744E+01 -.231E+03 0.754E-01 -.272E+00 -.371E+00 -.145E-03 -.132E-03 0.518E-03
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0.221E+01 -.921E+01 0.508E+03 -.254E+01 0.119E+02 -.509E+03 0.328E+00 -.269E+01 0.140E+01 0.612E-03 -.640E-03 0.103E-02
0.152E+02 -.126E+01 -.776E+02 -.127E+02 0.219E+01 0.781E+02 -.235E+01 -.494E+00 -.653E+00 -.156E-03 -.144E-03 -.437E-03
0.816E+01 0.271E+00 0.375E+03 -.798E+01 -.102E+00 -.375E+03 -.191E+00 -.154E+00 0.229E+00 -.316E-03 0.436E-04 0.898E-03
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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 0.161E-03 0.365E-03 0.200E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.380E-04 -.256E-03 0.320E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.179E-03 0.450E-03 0.326E-03
-.418E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.416E-04 0.226E-04 0.380E-03
-.298E+02 0.392E+02 -.276E+02 0.350E+02 -.423E+02 0.233E+02 -.536E+01 0.315E+01 0.453E+01 -.164E-03 0.158E-03 0.176E-03
0.452E+02 0.538E+02 -.951E+02 -.509E+02 -.583E+02 0.918E+02 0.572E+01 0.457E+01 0.336E+01 -.151E-03 0.171E-04 -.134E-03
0.474E+02 -.767E+02 -.145E+03 -.523E+02 0.832E+02 0.145E+03 0.498E+01 -.657E+01 0.519E+00 -.293E-03 0.309E-03 -.647E-04
-.250E+02 0.749E+02 -.161E+03 0.273E+02 -.826E+02 0.161E+03 -.233E+01 0.775E+01 -.370E+00 -.375E-04 -.127E-03 0.138E-03
0.270E+02 -.395E+01 -.197E+03 -.313E+02 0.147E+01 0.203E+03 0.417E+01 0.255E+01 -.649E+01 -.164E-03 -.186E-03 0.267E-03
-.839E+02 -.446E+02 -.154E+03 0.909E+02 0.493E+02 0.155E+03 -.697E+01 -.458E+01 -.759E+00 0.186E-03 -.560E-04 0.360E-04
-.831E+01 -.115E+02 -.199E+03 0.118E+02 0.109E+02 0.209E+03 -.253E+01 0.273E+00 -.898E+01 0.490E-04 -.169E-03 -.177E-04
0.487E+02 -.695E+02 -.202E+03 -.515E+02 0.738E+02 0.210E+03 0.244E+01 -.410E+01 -.729E+01 0.706E-04 -.181E-03 -.584E-04
-----------------------------------------------------------------------------------------------
-.930E+02 -.827E+02 0.415E+02 0.263E-12 0.256E-12 0.796E-12 0.930E+02 0.827E+02 -.415E+02 0.212E-02 -.535E-02 0.470E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 0.004271 0.105427 0.174650
3.59852 1.21201 7.19910 -0.071598 -0.055903 0.027503
2.96156 0.86660 14.26991 0.066360 0.174150 0.127541
0.93550 3.87752 3.50982 -0.001949 -0.036918 0.061672
0.86725 3.72603 10.84013 0.175615 0.444887 -0.188791
3.38170 3.61775 5.35951 -0.005509 0.015290 0.005991
3.34594 3.41468 12.60178 -0.164339 -0.151247 -0.202741
1.21249 6.15458 8.95201 -0.095302 -0.208657 0.285697
3.65594 6.08705 7.18763 -0.022382 0.006348 0.130705
3.11460 5.81670 14.42798 0.242623 0.161791 0.184285
1.06302 8.73520 3.43736 0.002753 -0.001062 0.056081
0.81718 8.54004 10.86348 0.340046 -0.142962 0.062774
3.46113 8.49872 5.35635 -0.012845 -0.034798 0.004445
3.33001 8.19391 12.62195 0.043355 -0.112715 0.222214
6.04509 1.69179 9.06343 0.024096 -0.037742 -0.119354
8.42924 0.96791 7.22369 0.072331 -0.022644 -0.011206
7.91421 1.18934 14.45353 -0.073065 0.132743 0.142769
5.77098 3.59982 3.48316 0.047784 -0.012595 0.082794
5.80366 4.14238 10.80307 -0.245224 0.808993 -0.130312
8.20936 3.39079 5.37960 0.029650 0.033975 0.005686
8.12748 3.44467 12.55920 0.043577 -0.011527 0.165521
6.11699 6.61877 9.02632 -0.062856 -0.064127 0.189140
8.49158 5.89577 7.15046 0.049246 0.030670 0.102545
7.88742 6.38416 15.28985 0.602756 0.194266 0.104218
5.84218 8.47711 3.46119 0.041294 0.002008 0.090582
5.70641 9.01642 10.85556 0.401630 -0.654814 0.651495
8.30775 8.28976 5.30811 0.000025 0.011362 -0.013598
8.15396 8.33930 12.77160 0.023814 -0.175834 0.229874
9.39799 3.78010 15.24575 -0.108287 0.077481 0.107433
5.28745 2.17810 15.29181 -0.065767 -0.214513 -0.186043
5.76918 4.93211 16.80621 -0.429919 0.440887 2.134595
0.65333 0.17188 2.42458 -0.010595 -0.008663 -0.014250
0.74994 0.30361 10.27605 -0.117013 0.001768 -0.091843
2.89341 2.36961 6.29161 0.000877 0.030851 -0.008630
2.96100 1.84316 12.94887 0.011880 -0.105186 0.151643
1.46045 2.64167 2.52413 0.008902 0.028769 -0.023098
1.47769 2.71859 9.72552 -0.034141 -0.168634 -0.127239
4.03057 4.79419 6.27937 0.020073 -0.094992 -0.048150
3.47457 4.30468 13.97277 -0.026447 0.048281 -0.011154
4.48867 3.03385 4.31613 0.043063 -0.019771 -0.034206
4.32554 3.67707 11.26406 -0.418279 -0.610049 1.400411
2.12600 4.26732 4.55778 -0.056296 0.022222 -0.024589
1.89840 3.96571 12.04825 -0.104426 0.031131 -0.137521
2.56083 0.70821 8.35057 0.046578 -0.008165 -0.059834
1.47182 0.70903 14.92836 0.047638 -0.036076 -0.079067
0.09234 1.43359 7.87808 -0.051294 0.017966 -0.072621
8.73411 2.25157 15.41967 -0.064064 -0.043652 -0.044187
0.45069 5.09392 2.57366 -0.007131 0.000983 -0.007647
0.64666 5.15975 10.10701 -0.240518 0.156653 -0.437795
2.96019 7.25541 6.28748 -0.016421 0.070185 -0.051397
3.67450 6.71623 13.17818 -0.098182 -0.084078 0.009890
1.57142 7.45479 2.50207 0.005739 -0.015901 -0.019076
1.35941 7.60751 9.65855 -0.030667 0.101921 -0.006070
4.06550 9.69238 6.28906 0.021846 -0.052323 -0.022506
3.64093 9.19453 13.86153 -0.009494 0.136990 0.022416
4.59993 7.91068 4.35144 0.034653 0.002124 -0.018810
4.24174 8.50351 11.33393 0.462613 0.186581 -0.517351
2.23129 9.13437 4.50555 -0.041736 0.023159 -0.018605
1.78581 8.43307 12.17505 -0.248776 0.035408 -0.152024
2.65578 5.64968 8.40041 0.069794 0.026203 -0.106338
0.23574 6.28246 7.66394 -0.029538 0.059214 -0.108973
9.01744 5.27554 15.89325 -0.308656 -0.147245 -0.108756
5.39286 9.64919 2.45196 0.008043 -0.013204 -0.023781
5.56414 0.80571 10.34677 0.090932 -0.052349 0.207492
7.92117 1.92295 6.01240 -0.027886 0.044125 -0.002383
7.62962 1.95239 13.02462 -0.052615 0.020235 -0.000699
6.29447 2.33133 2.54012 -0.012583 0.011672 -0.019773
6.37552 3.18754 9.61375 0.077709 -0.079762 0.133411
8.52188 4.35878 6.64657 -0.008632 -0.109847 -0.078155
8.94819 4.18279 13.73095 -0.077937 -0.013282 -0.106359
9.45771 3.23266 4.35854 0.076722 -0.024946 -0.043686
9.17844 3.20512 11.41567 1.248383 -0.311031 -1.903495
6.93539 3.97313 4.56129 -0.067825 0.017202 -0.030030
6.84172 4.25557 12.05462 -0.090236 0.048461 -0.043236
7.34988 0.97375 8.43341 -0.068161 0.019024 0.032903
6.48978 0.98174 15.26654 0.026122 0.391653 0.131264
4.90850 1.83569 7.92020 0.044667 0.006394 0.036126
3.85162 1.45008 15.52769 -0.178316 0.022577 -0.019932
5.35614 4.78866 2.48025 -0.007879 0.011345 -0.045656
5.68422 5.66589 10.26642 -0.169395 0.082023 -0.367735
8.00619 6.80270 5.89388 -0.031526 0.056472 -0.039965
8.08431 6.98919 13.74463 -0.257479 0.117154 -0.105425
6.33458 7.19421 2.52223 0.007149 0.003967 -0.021359
6.27448 8.11851 9.63065 -0.008519 0.095469 -0.101910
8.62408 9.22829 6.60010 0.009672 -0.050465 -0.026854
8.63106 9.53657 13.90615 -0.145225 -0.024716 0.027367
9.55504 8.15649 4.28762 0.081712 -0.022441 -0.029790
9.08290 8.09782 11.38952 -0.770222 0.258102 1.802848
7.03777 8.88650 4.49301 -0.082785 0.046458 -0.048629
6.71838 8.84576 12.16570 -0.077614 0.000504 -0.031294
7.51958 6.08489 8.43223 -0.003873 -0.012970 -0.051315
6.44111 5.66072 15.50372 0.338224 0.477770 -0.531154
5.02470 6.66391 7.83341 -0.021859 0.018283 -0.089563
3.93087 5.99890 15.86450 0.123268 -0.721597 -1.547196
5.38809 3.41825 16.32312 -0.365047 -0.643207 -0.282204
5.28188 2.65220 13.70560 0.091007 0.201034 -0.102589
8.09146 7.60069 16.37314 -0.059121 0.132060 0.057101
1.17861 3.56438 15.75908 0.024429 0.062961 -0.003577
1.57778 6.31618 14.63682 -0.057610 -0.021869 0.093329
6.94635 4.54345 17.92774 0.520800 -0.167633 -0.126771
4.79208 5.76405 17.97714 -0.492694 -0.251075 -2.544420
0.96103 1.11568 2.52083 0.002158 -0.016649 -0.005445
1.90207 2.92574 1.70741 0.006699 -0.015992 0.008603
0.89076 5.98822 2.57460 0.007463 0.002704 0.000676
2.00258 7.70348 1.66802 -0.001108 -0.010593 0.025279
5.72800 0.84158 2.53904 0.005341 -0.012059 -0.020455
6.67070 2.59686 1.68494 0.003831 -0.011214 0.010587
5.73064 5.71084 2.54542 0.014621 0.013533 -0.000020
6.72419 7.44694 1.66909 0.009145 -0.016751 0.019390
5.98255 2.23512 13.14845 -0.137801 0.038102 0.201739
0.78988 0.15282 14.49656 0.084015 0.067049 0.047557
7.49285 8.36235 16.28456 0.033300 0.000754 0.055443
1.43942 2.61942 15.79013 -0.013764 0.023327 -0.012383
1.09816 5.99313 15.42521 -0.069235 0.066945 -0.071006
7.74070 5.09183 17.99701 0.078633 0.068656 -0.060523
5.06841 5.72299 18.87422 0.912828 -0.350884 1.428461
3.63101 6.46348 16.65107 -0.282098 0.240626 0.488402
-----------------------------------------------------------------------------------
total drift: -0.004792 0.004317 0.064275
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1167571930 eV
energy without entropy= -846.1283993084 energy(sigma->0) = -846.12063790
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.629 0.978 0.495 2.103
4 0.627 0.982 0.503 2.113
5 0.622 0.990 0.524 2.136
6 0.619 0.975 0.509 2.103
7 0.604 0.919 0.465 1.988
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.627 0.975 0.491 2.093
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.116
13 0.619 0.975 0.508 2.102
14 0.628 1.001 0.530 2.159
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.944 0.468 2.032
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.035 0.560 2.232
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.617 0.931 0.456 2.004
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.598 0.886 0.427 1.912
29 0.623 0.953 0.470 2.046
30 0.620 0.955 0.478 2.053
31 0.603 0.906 0.445 1.955
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 2.976 0.006 4.218
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.237 2.995 0.006 4.238
40 1.235 2.990 0.006 4.230
41 1.235 2.973 0.005 4.214
42 1.234 2.991 0.005 4.230
43 1.236 3.001 0.006 4.243
44 1.235 2.991 0.006 4.232
45 1.239 2.967 0.010 4.216
46 1.230 3.005 0.005 4.240
47 1.236 2.958 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 2.989 0.006 4.233
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 3.007 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.234
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.242 2.943 0.006 4.191
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.237
66 1.242 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 4.239
70 1.242 2.997 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.262
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.242 2.940 0.006 4.188
77 1.231 3.005 0.005 4.241
78 1.242 2.972 0.007 4.220
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 2.960 0.004 4.192
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 2.946 0.005 4.184
87 1.229 3.009 0.004 4.242
88 1.238 2.958 0.006 4.201
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.007 0.005 4.244
92 1.240 2.980 0.006 4.226
93 1.231 3.007 0.005 4.242
94 1.236 2.987 0.009 4.232
95 1.227 3.000 0.004 4.232
96 1.244 2.980 0.010 4.234
97 1.244 2.953 0.011 4.209
98 1.245 2.957 0.011 4.213
99 1.245 2.961 0.011 4.216
100 1.243 2.957 0.010 4.211
101 1.243 2.953 0.011 4.207
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.146 0.006 0.000 0.153
111 0.147 0.006 0.000 0.153
112 0.153 0.006 0.000 0.159
113 0.147 0.006 0.000 0.154
114 0.149 0.006 0.000 0.156
115 0.155 0.006 0.000 0.161
116 0.165 0.007 0.001 0.172
117 0.151 0.006 0.000 0.158
--------------------------------------------------
tot 108.10 239.19 16.02 363.31
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1071.692
User time (sec): 891.276
System time (sec): 180.416
Elapsed time (sec): 1071.710
Maximum memory used (kb): 943816.
Average memory used (kb): N/A
Minor page faults: 297937
Major page faults: 0
Voluntary context switches: 21638