iterations/neb0_image07_iter26_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 04:09:12
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 0.351 0.538- 39 1.64 43 1.64 35 1.66 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 1.61 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 47 1.65 76 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 1.70
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 1.63 100 1.66 101 1.73
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.304 0.189 0.553- 3 1.64 7 1.66
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.357 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 1.61 10 1.64
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 3 1.62 14 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 0.926 0.541 0.678- 29 1.67 24 1.70
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 0.100 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 1.63
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.404 0.615 0.677- 117 0.98 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 1.66
101 0.492 0.592 0.767- 116 0.95 31 1.73
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 0.522 0.768- 100 0.97
116 0.520 0.587 0.806- 101 0.95
117 0.372 0.664 0.711- 94 0.98
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
0.303855620 0.088876020 0.609068410
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.343371590 0.350540680 0.537975780
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.319526450 0.596977640 0.615762670
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341752840 0.840736080 0.538781370
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.812286480 0.122021320 0.616914200
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.834023900 0.353514030 0.536078850
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.809327450 0.655037330 0.652616230
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836783280 0.855872180 0.545131210
0.964452510 0.387921270 0.650762360
0.542686040 0.223605990 0.652784430
0.592423170 0.506087780 0.717452140
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303888380 0.189107600 0.552700990
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.356573580 0.441848290 0.596445710
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194816770 0.406954330 0.514272770
0.262802610 0.072679470 0.356440280
0.151011440 0.072775610 0.637216630
0.009476160 0.147120430 0.336272340
0.896351640 0.231068010 0.658174500
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.377052270 0.689250660 0.562545830
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373654200 0.943557530 0.591677350
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.183284860 0.865461470 0.519693250
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.925656470 0.541440160 0.678397430
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782985040 0.200329410 0.555950670
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918324500 0.429262030 0.586109020
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.702114380 0.436706750 0.514535890
0.754273190 0.099930330 0.359976310
0.666077150 0.100450610 0.651612030
0.503729170 0.188385610 0.338070050
0.395237870 0.148733720 0.662795500
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.829747640 0.717292760 0.586656260
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885786980 0.978705560 0.593575040
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689455160 0.907794140 0.519277100
0.771688900 0.624455430 0.359925960
0.660806580 0.580582380 0.661808140
0.515654500 0.683876040 0.334365410
0.403662420 0.615184600 0.676937900
0.553226130 0.350996440 0.696794280
0.542035570 0.272132960 0.585006550
0.830442810 0.780046090 0.698897940
0.120947710 0.365778050 0.672663350
0.161998900 0.648140480 0.624760510
0.712669100 0.466401370 0.765070540
0.491921570 0.591543300 0.767188910
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
0.614019460 0.229385310 0.561207240
0.081061410 0.015691810 0.618776720
0.768918780 0.858213150 0.695094100
0.147715590 0.268788120 0.673992840
0.112738640 0.615046330 0.658388890
0.794270850 0.522259990 0.768182810
0.520346750 0.587130540 0.805851450
0.372295320 0.664123170 0.711085430
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
0.30385562 0.08887602 0.60906841
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34337159 0.35054068 0.53797578
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31952645 0.59697764 0.61576267
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34175284 0.84073608 0.53878137
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81228648 0.12202132 0.61691420
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83402390 0.35351403 0.53607885
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.80932745 0.65503733 0.65261623
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83678328 0.85587218 0.54513121
0.96445251 0.38792127 0.65076236
0.54268604 0.22360599 0.65278443
0.59242317 0.50608778 0.71745214
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30388838 0.18910760 0.55270099
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35657358 0.44184829 0.59644571
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19481677 0.40695433 0.51427277
0.26280261 0.07267947 0.35644028
0.15101144 0.07277561 0.63721663
0.00947616 0.14712043 0.33627234
0.89635164 0.23106801 0.65817450
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37705227 0.68925066 0.56254583
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37365420 0.94355753 0.59167735
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18328486 0.86546147 0.51969325
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92565647 0.54144016 0.67839743
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78298504 0.20032941 0.55595067
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91832450 0.42926203 0.58610902
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70211438 0.43670675 0.51453589
0.75427319 0.09993033 0.35997631
0.66607715 0.10045061 0.65161203
0.50372917 0.18838561 0.33807005
0.39523787 0.14873372 0.66279550
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82974764 0.71729276 0.58665626
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88578698 0.97870556 0.59357504
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68945516 0.90779414 0.51927710
0.77168890 0.62445543 0.35992596
0.66080658 0.58058238 0.66180814
0.51565450 0.68387604 0.33436541
0.40366242 0.61518460 0.67693790
0.55322613 0.35099644 0.69679428
0.54203557 0.27213296 0.58500655
0.83044281 0.78004609 0.69889794
0.12094771 0.36577805 0.67266335
0.16199890 0.64814048 0.62476051
0.71266910 0.46640137 0.76507054
0.49192157 0.59154330 0.76718891
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
0.61401946 0.22938531 0.56120724
0.08106141 0.01569181 0.61877672
0.76891878 0.85821315 0.69509410
0.14771559 0.26878812 0.67399284
0.11273864 0.61504633 0.65838889
0.79427085 0.52225999 0.76818281
0.52034675 0.58713054 0.80585145
0.37229532 0.66412317 0.71108543
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.96086640 0.86603638 14.26905981
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.34592265 3.41578056 12.60352442
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.11356798 5.81714116 14.42589079
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.33014903 8.19240140 12.62239753
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.91517939 1.18901479 14.45286847
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12699577 3.44475383 12.55908375
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.88634566 6.38289336 15.28928420
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15388405 8.33989240 12.77115955
9.39793388 3.78002899 15.24585233
5.28810643 2.17888832 15.29322474
5.77276094 4.93148128 16.80823915
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.96118562 1.84272497 12.94850193
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.47456707 4.30551113 13.97333923
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89835695 3.96549322 12.04821789
2.56083273 0.70821201 8.35056882
1.47150380 0.70914883 14.92850730
0.09233874 1.43358855 7.87808077
8.73433721 2.25160063 15.41950157
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.67411798 6.71627899 13.17914369
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64100609 9.19432651 13.86162762
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.78598633 8.43333351 12.17520716
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.01989285 5.27596618 15.89327790
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62965678 1.95207388 13.02463439
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94844779 4.18286658 13.73117457
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84162720 4.25541032 12.05438218
7.34987933 0.97375311 8.43340980
6.49046889 0.97882289 15.26575812
4.90849823 1.83568967 7.92019695
3.85132428 1.44930896 15.52776088
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.08532652 6.98953019 13.74399513
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.63139178 9.53682016 13.90608609
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71827170 8.84583659 12.16545773
7.51958358 6.08489354 8.43223021
6.43911077 5.65738050 15.50462933
5.02470246 6.66390697 7.83340583
3.93341579 5.99455560 15.85908450
5.39081244 3.42022163 16.32427342
5.28176805 2.65175064 13.70534625
8.09210048 7.60101872 16.37355729
1.17855319 3.56425837 15.75894171
1.57856912 6.31568824 14.63668930
6.94447576 4.54476420 17.92382779
4.79344119 5.76418721 17.97345628
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
5.98320210 2.23520386 13.14778363
0.78988832 0.15290602 14.49650299
7.49259065 8.36270356 16.28444214
1.43938798 2.61915745 15.79008858
1.09856138 5.99320825 15.42452423
7.73962933 5.08906847 17.99674105
5.07042524 5.72118786 18.87922990
3.62776473 6.47142869 16.65908191
--------------------------------------------------------------------------------------------------------
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) : 0.4235143E+04 (-0.2385953E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.84610721
-Hartree energ DENC = -76134.44258683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83179373
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01048889
eigenvalues EBANDS = -1926.14177148
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.14297014 eV
energy without entropy = 4235.15345903 energy(sigma->0) = 4235.14646644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4660528E+04 (-0.4563224E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.84610721
-Hartree energ DENC = -76134.44258683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83179373
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01747849
eigenvalues EBANDS = -6586.69823685
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.38552784 eV
energy without entropy = -425.40300633 energy(sigma->0) = -425.39135400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5169214E+03 (-0.5146439E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.84610721
-Hartree energ DENC = -76134.44258683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83179373
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02037430
eigenvalues EBANDS = -7103.62257567
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.30697085 eV
energy without entropy = -942.32734515 energy(sigma->0) = -942.31376228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1241670E+02 (-0.1237006E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.84610721
-Hartree energ DENC = -76134.44258683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83179373
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02107789
eigenvalues EBANDS = -7116.03998099
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.72367258 eV
energy without entropy = -954.74475047 energy(sigma->0) = -954.73069855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4026193E+00 (-0.4020672E+00)
number of electron 560.0000426 magnetization
augmentation part 51.8971625 magnetization
Broyden mixing:
rms(total) = 0.81079E+01 rms(broyden)= 0.81023E+01
rms(prec ) = 0.84205E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.84610721
-Hartree energ DENC = -76134.44258683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83179373
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02078749
eigenvalues EBANDS = -7116.44230993
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.12629193 eV
energy without entropy = -955.14707941 energy(sigma->0) = -955.13322109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081035E+03 (-0.4709688E+02)
number of electron 560.0000360 magnetization
augmentation part 42.2489109 magnetization
Broyden mixing:
rms(total) = 0.37515E+01 rms(broyden)= 0.37492E+01
rms(prec ) = 0.37845E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1326
1.1326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.84610721
-Hartree energ DENC = -77449.77290997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.65900423
PAW double counting = 45800.45199109 -45403.79688096
entropy T*S EENTRO = 0.01162890
eigenvalues EBANDS = -5753.13888004
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02276854 eV
energy without entropy = -847.03439745 energy(sigma->0) = -847.02664484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4606928E+00 (-0.1459705E+01)
number of electron 560.0000359 magnetization
augmentation part 41.5646631 magnetization
Broyden mixing:
rms(total) = 0.14582E+01 rms(broyden)= 0.14579E+01
rms(prec ) = 0.14866E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
1.2754 1.2754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.84610721
-Hartree energ DENC = -77664.21283110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.71506233
PAW double counting = 65284.02669045 -64887.03735014
entropy T*S EENTRO = 0.01159660
eigenvalues EBANDS = -5549.62852212
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56207577 eV
energy without entropy = -846.57367238 energy(sigma->0) = -846.56594131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3557986E+00 (-0.9566232E-01)
number of electron 560.0000360 magnetization
augmentation part 41.7799435 magnetization
Broyden mixing:
rms(total) = 0.59777E+00 rms(broyden)= 0.59775E+00
rms(prec ) = 0.61579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5580
1.0845 1.0845 2.5048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.84610721
-Hartree energ DENC = -77768.10440951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.62635055
PAW double counting = 75154.24218645 -74757.29501592
entropy T*S EENTRO = 0.01159980
eigenvalues EBANDS = -5449.25026670
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20627713 eV
energy without entropy = -846.21787693 energy(sigma->0) = -846.21014373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7150263E-01 (-0.4266230E-01)
number of electron 560.0000359 magnetization
augmentation part 41.7046730 magnetization
Broyden mixing:
rms(total) = 0.86916E-01 rms(broyden)= 0.86873E-01
rms(prec ) = 0.99824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5004
2.5170 1.0367 1.0367 1.4111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.84610721
-Hartree energ DENC = -77903.23132035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.57264695
PAW double counting = 83016.47855629 -82620.09899141
entropy T*S EENTRO = 0.01160149
eigenvalues EBANDS = -5319.43054567
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13477450 eV
energy without entropy = -846.14637599 energy(sigma->0) = -846.13864166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.5112717E-02 (-0.6808291E-02)
number of electron 560.0000359 magnetization
augmentation part 41.6621580 magnetization
Broyden mixing:
rms(total) = 0.57703E-01 rms(broyden)= 0.57673E-01
rms(prec ) = 0.68640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3958
2.5568 1.6831 1.0245 1.0245 0.6901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.84610721
-Hartree energ DENC = -77931.07698197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12706698
PAW double counting = 82546.67343378 -82150.25550901
entropy T*S EENTRO = 0.01160098
eigenvalues EBANDS = -5292.17255075
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12966178 eV
energy without entropy = -846.14126276 energy(sigma->0) = -846.13352878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.6354140E-02 (-0.6759211E-03)
number of electron 560.0000359 magnetization
augmentation part 41.6752969 magnetization
Broyden mixing:
rms(total) = 0.31970E-01 rms(broyden)= 0.31966E-01
rms(prec ) = 0.43911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4853
2.4848 2.3165 1.0292 1.0292 1.0261 1.0261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.84610721
-Hartree energ DENC = -77946.06829163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.25909400
PAW double counting = 82335.35349911 -81938.84755850
entropy T*S EENTRO = 0.01160556
eigenvalues EBANDS = -5277.39493437
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12330764 eV
energy without entropy = -846.13491320 energy(sigma->0) = -846.12717616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.5950887E-02 (-0.7434224E-03)
number of electron 560.0000359 magnetization
augmentation part 41.6758298 magnetization
Broyden mixing:
rms(total) = 0.12544E-01 rms(broyden)= 0.12531E-01
rms(prec ) = 0.23958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5098
2.9521 2.5119 1.1534 1.1534 0.9111 0.9431 0.9431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.84610721
-Hartree energ DENC = -77969.03371496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41596524
PAW double counting = 82003.67020221 -81607.09273452
entropy T*S EENTRO = 0.01162434
eigenvalues EBANDS = -5254.65197727
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11735676 eV
energy without entropy = -846.12898110 energy(sigma->0) = -846.12123154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.2223122E-03 (-0.5164371E-03)
number of electron 560.0000359 magnetization
augmentation part 41.6814505 magnetization
Broyden mixing:
rms(total) = 0.14825E-01 rms(broyden)= 0.14818E-01
rms(prec ) = 0.20019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
3.1735 2.5383 1.1744 1.1744 1.1593 1.1593 0.8851 0.8851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.84610721
-Hartree energ DENC = -77986.72962458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50283493
PAW double counting = 81921.91106496 -81525.28443531
entropy T*S EENTRO = 0.01165105
eigenvalues EBANDS = -5237.09190368
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11713444 eV
energy without entropy = -846.12878549 energy(sigma->0) = -846.12101812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3321237E-02 (-0.3505038E-03)
number of electron 560.0000359 magnetization
augmentation part 41.6790804 magnetization
Broyden mixing:
rms(total) = 0.10079E-01 rms(broyden)= 0.10068E-01
rms(prec ) = 0.13428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6553
3.6909 2.4686 2.4686 1.1521 1.1521 0.9662 0.9796 1.0099 1.0099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.84610721
-Hartree energ DENC = -77998.29776153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54519683
PAW double counting = 81975.46876099 -81578.84349894
entropy T*S EENTRO = 0.01166355
eigenvalues EBANDS = -5225.56809478
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12045568 eV
energy without entropy = -846.13211923 energy(sigma->0) = -846.12434353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.5389737E-02 (-0.1534962E-03)
number of electron 560.0000359 magnetization
augmentation part 41.6780652 magnetization
Broyden mixing:
rms(total) = 0.43673E-02 rms(broyden)= 0.43608E-02
rms(prec ) = 0.59033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7640
5.2132 2.7869 2.4776 1.0985 1.0985 1.1082 1.1082 0.9155 0.9167 0.9167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.84610721
-Hartree energ DENC = -78010.46746739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57854832
PAW double counting = 82088.86262239 -81692.24421043
entropy T*S EENTRO = 0.01169925
eigenvalues EBANDS = -5213.43031575
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12584542 eV
energy without entropy = -846.13754466 energy(sigma->0) = -846.12974517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2234699E-02 (-0.5974645E-04)
number of electron 560.0000359 magnetization
augmentation part 41.6755871 magnetization
Broyden mixing:
rms(total) = 0.39454E-02 rms(broyden)= 0.39435E-02
rms(prec ) = 0.45769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6949
5.4781 2.7554 2.4797 1.0610 1.0610 1.0817 1.0817 0.9175 0.9175 0.9051
0.9051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.84610721
-Hartree energ DENC = -78015.03423277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58900395
PAW double counting = 82085.51647790 -81688.90311843
entropy T*S EENTRO = 0.01170931
eigenvalues EBANDS = -5208.87119828
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12808012 eV
energy without entropy = -846.13978943 energy(sigma->0) = -846.13198322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.8680450E-03 (-0.1405369E-04)
number of electron 560.0000359 magnetization
augmentation part 41.6763552 magnetization
Broyden mixing:
rms(total) = 0.25338E-02 rms(broyden)= 0.25330E-02
rms(prec ) = 0.30865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7562
5.8329 2.7341 2.4505 1.5080 1.5080 1.0975 1.0975 0.9746 0.9746 0.9110
0.9925 0.9925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.84610721
-Hartree energ DENC = -78015.63310476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58338282
PAW double counting = 82074.58413260 -81677.96887788
entropy T*S EENTRO = 0.01170781
eigenvalues EBANDS = -5208.26946696
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12894816 eV
energy without entropy = -846.14065598 energy(sigma->0) = -846.13285077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2796
total energy-change (2. order) :-0.1134329E-02 (-0.5562258E-05)
number of electron 560.0000359 magnetization
augmentation part 41.6764504 magnetization
Broyden mixing:
rms(total) = 0.11417E-02 rms(broyden)= 0.11410E-02
rms(prec ) = 0.15883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8647
7.1007 3.1734 2.5020 2.3196 0.9519 0.9519 1.1904 1.1904 0.9837 0.9837
1.0225 1.0225 0.8485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.84610721
-Hartree energ DENC = -78016.31582847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57943134
PAW double counting = 82062.80808196 -81666.19411979
entropy T*S EENTRO = 0.01170824
eigenvalues EBANDS = -5207.58263397
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13008249 eV
energy without entropy = -846.14179073 energy(sigma->0) = -846.13398524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.6696463E-03 (-0.3199708E-05)
number of electron 560.0000359 magnetization
augmentation part 41.6765401 magnetization
Broyden mixing:
rms(total) = 0.10408E-02 rms(broyden)= 0.10405E-02
rms(prec ) = 0.11941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8470
7.2949 3.1744 2.4825 2.3587 1.2884 1.2884 0.9887 0.9887 1.0649 1.0649
1.0805 0.9142 0.9142 0.9542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.84610721
-Hartree energ DENC = -78016.91923676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57595660
PAW double counting = 82060.30697395 -81663.69426333
entropy T*S EENTRO = 0.01171017
eigenvalues EBANDS = -5206.97517097
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13075214 eV
energy without entropy = -846.14246231 energy(sigma->0) = -846.13465553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.1233540E-03 (-0.2792168E-05)
number of electron 560.0000359 magnetization
augmentation part 41.6764924 magnetization
Broyden mixing:
rms(total) = 0.72656E-03 rms(broyden)= 0.72558E-03
rms(prec ) = 0.83705E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8012
7.3785 3.2479 2.5383 2.4224 1.2199 1.2199 1.0689 1.0689 0.9827 0.9158
0.9158 1.0721 1.0721 0.9475 0.9475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.84610721
-Hartree energ DENC = -78016.94899219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57679972
PAW double counting = 82059.66723903 -81663.05401376
entropy T*S EENTRO = 0.01171169
eigenvalues EBANDS = -5206.94689817
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13087549 eV
energy without entropy = -846.14258718 energy(sigma->0) = -846.13477939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.7325925E-04 (-0.5288500E-06)
number of electron 560.0000359 magnetization
augmentation part 41.6766028 magnetization
Broyden mixing:
rms(total) = 0.39765E-03 rms(broyden)= 0.39747E-03
rms(prec ) = 0.49281E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8877
7.8100 3.8095 2.7363 2.4516 1.6250 1.6250 1.0892 1.0892 0.9886 0.9886
1.1163 1.1163 0.9622 0.9622 0.8735 0.9591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.84610721
-Hartree energ DENC = -78016.93859039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57609965
PAW double counting = 82058.62375557 -81662.00999283
entropy T*S EENTRO = 0.01171171
eigenvalues EBANDS = -5206.95721066
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13094875 eV
energy without entropy = -846.14266046 energy(sigma->0) = -846.13485265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.7908780E-04 (-0.6138741E-06)
number of electron 560.0000359 magnetization
augmentation part 41.6765781 magnetization
Broyden mixing:
rms(total) = 0.29765E-03 rms(broyden)= 0.29738E-03
rms(prec ) = 0.33252E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8789
8.1039 4.2841 2.8415 2.4831 1.5625 1.5625 1.0100 1.0100 0.9762 0.9762
1.2038 1.2038 1.0292 1.0292 0.8950 0.8852 0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.84610721
-Hartree energ DENC = -78016.97221297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57698356
PAW double counting = 82058.63488177 -81662.02057346
entropy T*S EENTRO = 0.01171255
eigenvalues EBANDS = -5206.92509749
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13102784 eV
energy without entropy = -846.14274039 energy(sigma->0) = -846.13493202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.9515868E-05 (-0.3678582E-06)
number of electron 560.0000359 magnetization
augmentation part 41.6765781 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46022.84610721
-Hartree energ DENC = -78016.97722622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57741927
PAW double counting = 82058.78456230 -81662.17020612
entropy T*S EENTRO = 0.01171268
eigenvalues EBANDS = -5206.92057747
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13103735 eV
energy without entropy = -846.14275003 energy(sigma->0) = -846.13494158
--------------------------------------------------------------------------------------------------------
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 -90.1920 2 -90.2385 3 -90.0198 4 -89.9991 5 -89.9415
6 -90.2147 7 -90.2395 8 -90.0949 9 -90.1885 10 -89.8620
11 -89.9776 12 -90.2906 13 -90.2044 14 -90.0439 15 -90.3345
16 -90.2186 17 -90.9330 18 -90.0130 19 -90.2223 20 -90.1848
21 -90.2394 22 -90.1339 23 -90.1203 24 -90.4904 25 -89.9965
26 -90.4237 27 -90.1827 28 -91.0791 29 -90.5532 30 -90.4384
31 -90.1740 32 -75.5136 33 -76.1717 34 -76.1171 35 -75.7931
36 -76.5268 37 -75.9757 38 -76.1135 39 -75.7439 40 -76.0815
41 -76.0579 42 -76.0881 43 -75.5132 44 -76.1039 45 -76.0942
46 -76.1111 47 -76.4365 48 -75.5399 49 -75.8823 50 -76.0742
51 -75.9101 52 -76.5092 53 -76.0993 54 -76.1270 55 -76.0085
56 -76.0726 57 -76.1697 58 -76.0712 59 -76.1882 60 -76.0424
61 -76.0078 62 -76.2306 63 -75.5436 64 -76.3532 65 -76.1020
66 -76.6779 67 -76.5738 68 -76.2830 69 -76.0818 70 -76.3501
71 -76.0912 72 -76.1809 73 -76.0731 74 -76.3671 75 -76.1768
76 -76.4085 77 -76.2013 78 -76.0134 79 -75.5693 80 -75.9752
81 -76.0651 82 -76.3055 83 -76.5699 84 -76.1081 85 -76.1232
86 -76.7198 87 -76.0725 88 -76.3774 89 -76.0589 90 -76.2931
91 -76.0949 92 -76.0714 93 -76.1121 94 -76.1862 95 -76.1668
96 -76.1664 97 -76.0101 98 -76.1237 99 -75.8003 100 -75.2037
101 -75.5557 102 -39.0012 103 -40.7513 104 -39.0405 105 -40.7256
106 -39.0128 107 -40.7876 108 -39.0462 109 -40.7867 110 -40.1044
111 -40.0715 112 -40.2773 113 -39.9728 114 -39.8696 115 -39.6756
116 -40.1015 117 -40.0090
E-fermi : -1.6982 XC(G=0): -6.1329 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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250 -3.1378 2.00000
251 -3.1254 2.00000
252 -3.0879 2.00000
253 -3.0862 2.00000
254 -3.0652 2.00000
255 -3.0500 2.00000
256 -3.0373 2.00000
257 -3.0285 2.00000
258 -3.0277 2.00000
259 -3.0131 2.00000
260 -2.9745 2.00000
261 -2.9547 2.00000
262 -2.9444 2.00000
263 -2.9069 2.00000
264 -2.8727 2.00000
265 -2.8310 2.00000
266 -2.7994 2.00000
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268 -2.7682 2.00000
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270 -2.7130 2.00000
271 -2.6827 2.00000
272 -2.6344 2.00000
273 -2.6057 2.00000
274 -2.5922 2.00000
275 -2.5721 2.00000
276 -2.5396 2.00000
277 -2.5176 2.00000
278 -2.4714 2.00000
279 -2.2739 2.00036
280 -1.8675 2.00215
281 2.7059 -0.00000
282 3.0695 -0.00000
283 3.6665 0.00000
284 4.1019 0.00000
285 4.3404 0.00000
286 4.3650 0.00000
287 4.5057 0.00000
288 4.6474 0.00000
289 4.6758 0.00000
290 4.8648 0.00000
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292 5.0625 0.00000
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294 5.2270 0.00000
295 5.2551 0.00000
296 5.3431 0.00000
297 5.3894 0.00000
298 5.3932 0.00000
299 5.5256 0.00000
300 5.5505 0.00000
301 5.6071 0.00000
302 5.7230 0.00000
303 5.7782 0.00000
304 5.8403 0.00000
305 5.8606 0.00000
306 5.9397 0.00000
307 6.0230 0.00000
308 6.1172 0.00000
309 6.1508 0.00000
310 6.2020 0.00000
311 6.2131 0.00000
312 6.2561 0.00000
313 6.3170 0.00000
314 6.3579 0.00000
315 6.3645 0.00000
316 6.4319 0.00000
317 6.4413 0.00000
318 6.4897 0.00000
319 6.5158 0.00000
320 6.5294 0.00000
321 6.5829 0.00000
322 6.6099 0.00000
323 6.6182 0.00000
324 6.6608 0.00000
325 6.7083 0.00000
326 6.7181 0.00000
327 6.7641 0.00000
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331 6.8823 0.00000
332 6.8899 0.00000
333 6.9358 0.00000
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335 6.9879 0.00000
336 7.0208 0.00000
337 7.0787 0.00000
338 7.0925 0.00000
339 7.1311 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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3 -21.6508 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.196 26.787 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.787 37.385 -0.003 -0.001 -0.002 -0.005 -0.003 -0.003
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-0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.984 -0.000
-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 14.900 -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 -7.076 0.198 0.009 0.072 -0.081 -0.006 -0.032
-7.076 3.880 -0.116 -0.004 -0.040 0.046 0.003 0.018
0.198 -0.116 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 0.046 -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 57468.48216 57467.10410-68912.92875 -9.83470 320.03095 -152.04736
Hartree 67562.00365 67220.33685-56765.38047 17.65329 314.81188 -46.39971
E(xc) -2610.64047 -2608.91580 -2610.27305 0.75911 -0.10570 -0.32039
Local ************************117791.44518 16.39629 -638.78529 156.16935
n-local -804.88588 -796.03127 -780.90439 -9.03027 -1.17158 -4.20989
augment 337.26108 331.46562 328.81243 -0.33490 0.32992 3.01443
Kinetic 10557.94680 10465.54018 10421.46448 -6.91887 3.51505 45.33096
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.2266385 -27.2446283 -44.1673691 8.6899466 -1.3747736 1.5373887
in kB -13.1275839 -19.6227157 -31.8111782 6.2588613 -0.9901692 1.1072914
external PRESSURE = -21.5204926 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
-----------------------------------------------------------------------------------------------
0.443E+01 0.106E+02 0.735E+02 -.398E+01 -.978E+01 -.732E+02 -.450E+00 -.745E+00 -.930E-01 0.977E-04 0.398E-04 0.660E-05
0.229E+01 0.765E+01 0.231E+03 -.244E+01 -.744E+01 -.231E+03 0.753E-01 -.272E+00 -.373E+00 -.134E-03 -.121E-03 0.506E-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 0.126E-03 0.275E-03 0.164E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.161E-04 -.229E-03 0.240E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.147E-03 0.370E-03 0.286E-03
-.418E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.203E-04 0.372E-04 0.299E-03
-.298E+02 0.391E+02 -.277E+02 0.350E+02 -.422E+02 0.234E+02 -.535E+01 0.314E+01 0.452E+01 -.122E-03 0.121E-03 0.146E-03
0.452E+02 0.538E+02 -.951E+02 -.508E+02 -.583E+02 0.918E+02 0.572E+01 0.457E+01 0.336E+01 -.144E-03 0.104E-04 -.107E-03
0.474E+02 -.765E+02 -.145E+03 -.523E+02 0.830E+02 0.145E+03 0.497E+01 -.655E+01 0.522E+00 -.247E-03 0.265E-03 -.414E-04
-.250E+02 0.749E+02 -.161E+03 0.273E+02 -.826E+02 0.161E+03 -.233E+01 0.775E+01 -.371E+00 -.420E-04 -.109E-03 0.153E-03
0.271E+02 -.399E+01 -.197E+03 -.314E+02 0.151E+01 0.204E+03 0.418E+01 0.255E+01 -.649E+01 -.156E-03 -.168E-03 0.273E-03
-.842E+02 -.444E+02 -.155E+03 0.914E+02 0.491E+02 0.155E+03 -.702E+01 -.458E+01 -.794E+00 0.193E-03 -.414E-04 0.377E-04
-.786E+01 -.114E+02 -.198E+03 0.110E+02 0.108E+02 0.208E+03 -.244E+01 0.279E+00 -.871E+01 0.228E-04 -.149E-03 -.719E-04
0.482E+02 -.688E+02 -.200E+03 -.504E+02 0.724E+02 0.207E+03 0.227E+01 -.385E+01 -.680E+01 0.743E-04 -.171E-03 -.384E-04
-----------------------------------------------------------------------------------------------
-.922E+02 -.829E+02 0.417E+02 0.313E-12 0.497E-12 -.421E-11 0.922E+02 0.830E+02 -.417E+02 0.197E-02 -.471E-02 0.459E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 0.005448 0.106949 0.177815
3.59852 1.21201 7.19910 -0.071287 -0.055654 0.030934
2.96087 0.86604 14.26906 0.090944 0.189068 0.149126
0.93550 3.87752 3.50982 -0.001800 -0.037035 0.064477
0.86725 3.72603 10.84013 0.178218 0.442184 -0.186934
3.38170 3.61775 5.35951 -0.005355 0.015050 0.008963
3.34592 3.41578 12.60352 -0.157402 -0.196057 -0.248962
1.21249 6.15458 8.95201 -0.095163 -0.209201 0.287495
3.65594 6.08705 7.18763 -0.022019 0.006351 0.133307
3.11357 5.81714 14.42589 0.266644 0.131621 0.250225
1.06302 8.73520 3.43736 0.002867 -0.001010 0.058828
0.81718 8.54004 10.86348 0.346489 -0.141759 0.068361
3.46113 8.49872 5.35635 -0.012625 -0.034630 0.007329
3.33015 8.19240 12.62240 0.039497 -0.048977 0.201278
6.04509 1.69179 9.06343 0.022873 -0.037300 -0.115869
8.42924 0.96791 7.22369 0.072664 -0.022200 -0.008293
7.91518 1.18901 14.45287 -0.105466 0.132825 0.168226
5.77098 3.59982 3.48316 0.047808 -0.012726 0.085818
5.80366 4.14238 10.80307 -0.260839 0.804813 -0.134929
8.20936 3.39079 5.37960 0.029805 0.033576 0.008522
8.12700 3.44475 12.55908 0.071107 -0.017953 0.174343
6.11699 6.61877 9.02632 -0.063105 -0.063412 0.191541
8.49158 5.89577 7.15046 0.049508 0.030875 0.104995
7.88635 6.38289 15.28928 0.598909 0.218348 0.129853
5.84218 8.47711 3.46119 0.041330 0.002124 0.093470
5.70641 9.01642 10.85556 0.392679 -0.652976 0.648342
8.30775 8.28976 5.30811 0.000185 0.011233 -0.010798
8.15388 8.33989 12.77116 0.024529 -0.179295 0.235855
9.39793 3.78003 15.24585 -0.090440 0.072833 0.102757
5.28811 2.17889 15.29322 -0.073874 -0.244520 -0.206826
5.77276 4.93148 16.80824 -0.578172 0.470710 2.023479
0.65333 0.17188 2.42458 -0.010579 -0.008389 -0.015244
0.74994 0.30361 10.27605 -0.117632 0.001267 -0.092412
2.89341 2.36961 6.29161 0.000911 0.031664 -0.010142
2.96119 1.84272 12.94850 0.011456 -0.080507 0.148908
1.46045 2.64167 2.52413 0.009119 0.028506 -0.024042
1.47769 2.71859 9.72552 -0.035159 -0.169207 -0.128967
4.03057 4.79419 6.27937 0.020105 -0.095574 -0.049429
3.47457 4.30551 13.97334 -0.026729 0.006277 -0.038423
4.48867 3.03385 4.31613 0.043913 -0.019679 -0.035615
4.32554 3.67707 11.26406 -0.425715 -0.607608 1.416336
2.12600 4.26732 4.55778 -0.056907 0.022313 -0.025960
1.89836 3.96549 12.04822 -0.100816 0.035593 -0.130250
2.56083 0.70821 8.35057 0.047129 -0.008360 -0.061393
1.47150 0.70915 14.92851 0.048291 -0.036890 -0.079861
0.09234 1.43359 7.87808 -0.052123 0.017708 -0.074105
8.73434 2.25160 15.41950 -0.069912 -0.046931 -0.042839
0.45069 5.09392 2.57366 -0.007138 0.001306 -0.008694
0.64666 5.15975 10.10701 -0.240320 0.157885 -0.438594
2.96019 7.25541 6.28748 -0.016387 0.070784 -0.052641
3.67412 6.71628 13.17914 -0.077415 -0.075782 -0.048741
1.57142 7.45479 2.50207 0.005972 -0.016244 -0.020001
1.35941 7.60751 9.65855 -0.030585 0.101361 -0.006284
4.06550 9.69238 6.28906 0.021917 -0.053196 -0.023992
3.64101 9.19433 13.86163 -0.013258 0.117989 0.010267
4.59993 7.91068 4.35144 0.035464 0.002124 -0.020172
4.24174 8.50351 11.33393 0.455334 0.177734 -0.503944
2.23129 9.13437 4.50555 -0.042331 0.023153 -0.019986
1.78599 8.43333 12.17521 -0.248068 0.029067 -0.155006
2.65578 5.64968 8.40041 0.070246 0.026441 -0.107377
0.23574 6.28246 7.66394 -0.029950 0.059255 -0.110036
9.01989 5.27597 15.89328 -0.352233 -0.128951 -0.110846
5.39286 9.64919 2.45196 0.008089 -0.012927 -0.024847
5.56414 0.80571 10.34677 0.092107 -0.052180 0.205737
7.92117 1.92295 6.01240 -0.027869 0.044829 -0.003764
7.62966 1.95207 13.02463 -0.050263 0.036648 -0.014751
6.29447 2.33133 2.54012 -0.012333 0.011444 -0.020772
6.37552 3.18754 9.61375 0.079291 -0.080112 0.131899
8.52188 4.35878 6.64657 -0.008600 -0.110368 -0.079351
8.94845 4.18287 13.73117 -0.095264 -0.017769 -0.124038
9.45771 3.23266 4.35854 0.077517 -0.024744 -0.044997
9.17844 3.20512 11.41567 1.240030 -0.309231 -1.895348
6.93539 3.97313 4.56129 -0.068425 0.017307 -0.031450
6.84163 4.25541 12.05438 -0.089925 0.054589 -0.037308
7.34988 0.97375 8.43341 -0.067056 0.018707 0.031453
6.49047 0.97882 15.26576 0.005299 0.439292 0.134557
4.90850 1.83569 7.92020 0.044160 0.006218 0.034454
3.85132 1.44931 15.52776 -0.146101 0.048341 -0.025101
5.35614 4.78866 2.48025 -0.007821 0.011697 -0.046889
5.68422 5.66589 10.26642 -0.167697 0.084174 -0.368753
8.00619 6.80270 5.89388 -0.031496 0.057039 -0.041187
8.08533 6.98953 13.74400 -0.272623 0.100426 -0.079678
6.33458 7.19421 2.52223 0.007388 0.003601 -0.022372
6.27448 8.11851 9.63065 -0.007410 0.094467 -0.103523
8.62408 9.22829 6.60010 0.009714 -0.051251 -0.028238
8.63139 9.53682 13.90609 -0.133998 -0.043419 0.013166
9.55504 8.15649 4.28762 0.082504 -0.022317 -0.031078
9.08290 8.09782 11.38952 -0.768019 0.260227 1.797932
7.03777 8.88650 4.49301 -0.083352 0.046470 -0.049969
6.71827 8.84584 12.16546 -0.073059 0.001282 -0.026170
7.51958 6.08489 8.43223 -0.002988 -0.013216 -0.052514
6.43911 5.65738 15.50463 0.467986 0.561409 -0.607513
5.02470 6.66391 7.83341 -0.022349 0.018120 -0.090778
3.93342 5.99456 15.85908 -0.171394 -0.244446 -0.752914
5.39081 3.42022 16.32427 -0.397091 -0.765658 -0.326853
5.28177 2.65175 13.70535 0.105808 0.193623 -0.081009
8.09210 7.60102 16.37356 -0.091182 0.106213 0.021176
1.17855 3.56426 15.75894 0.029043 0.052973 -0.001112
1.57857 6.31569 14.63669 -0.099523 0.003754 0.077081
6.94448 4.54476 17.92383 0.621838 -0.236346 0.005432
4.79344 5.76419 17.97346 -0.366096 -0.242905 -2.010708
0.96103 1.11568 2.52083 0.002283 -0.016712 -0.005112
1.90207 2.92574 1.70741 0.006823 -0.015991 0.009101
0.89076 5.98822 2.57460 0.007571 0.002656 0.001038
2.00258 7.70348 1.66802 -0.000993 -0.010509 0.025757
5.72800 0.84158 2.53904 0.005441 -0.012157 -0.020108
6.67070 2.59686 1.68494 0.003958 -0.011234 0.011172
5.73064 5.71084 2.54542 0.014731 0.013500 0.000385
6.72419 7.44694 1.66909 0.009284 -0.016646 0.019963
5.98320 2.23520 13.14778 -0.155477 0.043864 0.219722
0.78989 0.15291 14.49650 0.078550 0.063462 0.046405
7.49259 8.36270 16.28444 0.047967 -0.019487 0.055684
1.43939 2.61916 15.79009 -0.014337 0.029705 -0.013446
1.09856 5.99321 15.42452 -0.077525 0.059568 -0.057740
7.73963 5.08907 17.99674 0.131359 0.100730 -0.051482
5.07043 5.72119 18.87923 0.751717 -0.322942 0.941381
3.62776 6.47143 16.65908 0.019251 -0.210735 -0.245865
-----------------------------------------------------------------------------------
total drift: -0.018657 0.003608 0.058063
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1310373533 eV
energy without entropy= -846.1427500316 energy(sigma->0) = -846.13494158
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.628 0.979 0.494 2.101
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.115
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 0.945 0.469 2.033
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 1.034 0.560 2.231
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.617 0.928 0.453 1.998
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 0.428 1.912
29 0.623 0.953 0.471 2.047
30 0.619 0.952 0.476 2.047
31 0.605 0.912 0.451 1.968
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 4.217
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 2.996 0.006 4.238
40 1.235 2.990 0.006 4.230
41 1.235 2.973 0.005 4.213
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 2.990 0.006 4.234
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 3.006 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 2.942 0.006 4.190
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 4.245
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 4.243
75 1.232 3.004 0.005 4.241
76 1.242 2.939 0.006 4.187
77 1.231 3.005 0.005 4.241
78 1.241 2.971 0.007 4.219
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 2.959 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 4.185
87 1.229 3.009 0.004 4.242
88 1.238 2.958 0.006 4.202
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 1.237 2.977 0.009 4.222
95 1.227 3.001 0.004 4.232
96 1.244 2.979 0.010 4.233
97 1.245 2.952 0.011 4.207
98 1.245 2.957 0.011 4.213
99 1.244 2.962 0.011 4.217
100 1.243 2.962 0.010 4.215
101 1.244 2.948 0.011 4.202
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 0.152
111 0.147 0.006 0.000 0.153
112 0.152 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 0.162 0.006 0.000 0.169
117 0.145 0.006 0.000 0.152
--------------------------------------------------
tot 108.10 239.18 16.03 363.30
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): 1076.815
User time (sec): 890.541
System time (sec): 186.275
Elapsed time (sec): 1077.103
Maximum memory used (kb): 945184.
Average memory used (kb): N/A
Minor page faults: 303275
Major page faults: 0
Voluntary context switches: 22004