iterations/neb0_image08_iter68_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 21:18:24
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 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.090 0.609- 55 1.63 45 1.63 35 1.64 78 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.349 0.537- 39 1.63 43 1.64 35 1.66 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.315 0.597 0.613- 39 1.62 94 1.62 51 1.63 99 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.340 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.810 0.124 0.618- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.660 0.654- 92 1.64 97 1.64 82 1.67 62 1.69
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.856 0.546- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.540 0.223 0.653- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.610 0.495 0.721- 95 1.64 92 1.65 100 1.65 101 1.66
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.304 0.188 0.552- 3 1.64 7 1.66
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.352 0.442 0.595- 10 1.62 7 1.63
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.406 0.514- 5 1.59 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.150 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.370 0.688 0.559- 14 1.61 10 1.63
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.945 0.592- 3 1.63 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.869 0.520- 12 1.63 14 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.928 0.543 0.678- 29 1.67 24 1.69
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.780 0.202 0.557- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.58 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.438 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.665 0.105 0.653- 17 1.65 30 1.68
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.392 0.151 0.663- 30 1.63 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.823 0.719 0.587- 28 1.66 24 1.67
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.880 0.979 0.595- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.69
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.667 0.582 0.665- 24 1.64 31 1.65
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.615 0.672- 117 0.98 10 1.62
95 0.555 0.345 0.699- 30 1.61 31 1.64
96 0.541 0.278 0.586- 110 0.99 30 1.66
97 0.836 0.785 0.700- 112 0.97 24 1.64
98 0.121 0.368 0.672- 113 0.98 29 1.62
99 0.157 0.649 0.623- 114 0.98 10 1.64
100 0.739 0.453 0.764- 115 0.97 31 1.65
101 0.504 0.576 0.765- 116 0.98 31 1.66
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.612 0.232 0.563- 96 0.99
111 0.080 0.017 0.619- 45 0.98
112 0.772 0.861 0.697- 97 0.97
113 0.147 0.271 0.674- 98 0.98
114 0.108 0.618 0.657- 99 0.98
115 0.812 0.519 0.767- 100 0.97
116 0.538 0.571 0.804- 101 0.98
117 0.369 0.665 0.706- 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)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.302669220 0.089777250 0.609320330
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341248480 0.349472430 0.536913210
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.314806660 0.597274550 0.613464010
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339632540 0.842254760 0.538547270
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.810335900 0.124169650 0.617668950
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832743680 0.354140840 0.536243400
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813314400 0.659525180 0.654047970
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834844690 0.856482680 0.545522250
0.963579890 0.389545000 0.650805810
0.540236810 0.223480730 0.653168560
0.610085580 0.495148930 0.720992420
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.303926230 0.187962440 0.552450230
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.352051350 0.441611810 0.594847640
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192524130 0.406042720 0.514219510
0.261885800 0.073200270 0.356510000
0.150013010 0.073689600 0.636990220
0.008559350 0.147641230 0.336342060
0.896393400 0.232285410 0.658279190
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.369994140 0.688049720 0.559480110
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373177690 0.944677730 0.591657660
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.180716270 0.869290480 0.519997510
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.927531950 0.543489190 0.678271530
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.780300830 0.201530430 0.556548330
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916218240 0.430269650 0.586248190
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700847630 0.437539280 0.514628070
0.753356380 0.100451130 0.360046030
0.665410260 0.104993360 0.653180660
0.502812360 0.188906410 0.338139770
0.391560100 0.151201700 0.663069170
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823251130 0.719472510 0.587423220
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.880322360 0.978996320 0.594717610
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687557900 0.908247480 0.519412910
0.770772090 0.624976230 0.359995680
0.666943180 0.581807200 0.665157110
0.514737690 0.684396840 0.334435130
0.401808200 0.615033110 0.671901480
0.555395180 0.344839660 0.699291280
0.540911540 0.277873020 0.586239280
0.835769300 0.785250560 0.699876750
0.120543850 0.368297690 0.672257980
0.156591780 0.649000120 0.622521110
0.738762030 0.452558960 0.763541340
0.504201840 0.576150200 0.765187220
0.097708310 0.115016470 0.107670390
0.194281350 0.300771950 0.072949800
0.090496510 0.615055630 0.109965350
0.204595300 0.791082100 0.071268450
0.586913040 0.086887250 0.108447700
0.683656500 0.267020260 0.071990670
0.587183350 0.586589550 0.108719710
0.689145210 0.764754320 0.071313980
0.611586220 0.231891070 0.563041040
0.080375810 0.016614650 0.618690940
0.771726980 0.861469960 0.696805680
0.146960270 0.271332560 0.673538930
0.108448040 0.617800070 0.656710640
0.812442330 0.518971300 0.767059980
0.538385560 0.571477910 0.804306130
0.369319090 0.664777660 0.705633620
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)
0.12270821 0.13100301 0.38622428
0.36837736 0.12490156 0.30736002
0.30266922 0.08977725 0.60932033
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34124848 0.34947243 0.53691321
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31480666 0.59727455 0.61346401
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33963254 0.84225476 0.53854727
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81033590 0.12416965 0.61766895
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83274368 0.35414084 0.53624340
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81331440 0.65952518 0.65404797
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83484469 0.85648268 0.54552225
0.96357989 0.38954500 0.65080581
0.54023681 0.22348073 0.65316856
0.61008558 0.49514893 0.72099242
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30392623 0.18796244 0.55245023
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35205135 0.44161181 0.59484764
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19252413 0.40604272 0.51421951
0.26188580 0.07320027 0.35651000
0.15001301 0.07368960 0.63699022
0.00855935 0.14764123 0.33634206
0.89639340 0.23228541 0.65827919
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.36999414 0.68804972 0.55948011
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37317769 0.94467773 0.59165766
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18071627 0.86929048 0.51999751
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92753195 0.54348919 0.67827153
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78030083 0.20153043 0.55654833
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91621824 0.43026965 0.58624819
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70084763 0.43753928 0.51462807
0.75335638 0.10045113 0.36004603
0.66541026 0.10499336 0.65318066
0.50281236 0.18890641 0.33813977
0.39156010 0.15120170 0.66306917
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82325113 0.71947251 0.58742322
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88032236 0.97899632 0.59471761
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68755790 0.90824748 0.51941291
0.77077209 0.62497623 0.35999568
0.66694318 0.58180720 0.66515711
0.51473769 0.68439684 0.33443513
0.40180820 0.61503311 0.67190148
0.55539518 0.34483966 0.69929128
0.54091154 0.27787302 0.58623928
0.83576930 0.78525056 0.69987675
0.12054385 0.36829769 0.67225798
0.15659178 0.64900012 0.62252111
0.73876203 0.45255896 0.76354134
0.50420184 0.57615020 0.76518722
0.09770831 0.11501647 0.10767039
0.19428135 0.30077195 0.07294980
0.09049651 0.61505563 0.10996535
0.20459530 0.79108210 0.07126845
0.58691304 0.08688725 0.10844770
0.68365650 0.26702026 0.07199067
0.58718335 0.58658955 0.10871971
0.68914521 0.76475432 0.07131398
0.61158622 0.23189107 0.56304104
0.08037581 0.01661465 0.61869094
0.77172698 0.86146996 0.69680568
0.14696027 0.27133256 0.67353893
0.10844804 0.61780007 0.65671064
0.81244233 0.51897130 0.76705998
0.53838556 0.57147791 0.80430613
0.36931909 0.66477766 0.70563362
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.94930573 0.87481825 14.27496171
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32523439 3.40537119 12.57863087
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.06757683 5.82003434 14.37203852
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.30948815 8.20719990 12.61691311
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.89617232 1.20994880 14.47055051
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11452090 3.45086167 12.56293878
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92519577 6.42662440 15.32282655
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13499381 8.34584131 12.78032071
9.38943079 3.79585113 15.24687026
5.26424035 2.17766775 15.30222401
5.94486912 4.82488962 16.89117970
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96155444 1.83156616 12.94262720
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.43050101 4.30320679 13.93590016
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87601673 3.95661020 12.04697013
2.55189904 0.71328685 8.35220220
1.46177477 0.71805504 14.92320304
0.08340505 1.43866339 7.87971415
8.73474414 2.26346337 15.42195421
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.60534130 6.70457665 13.10732098
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63636283 9.20524210 13.86116633
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76095716 8.47064461 12.18233527
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.03816813 5.29593258 15.89032836
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.60350098 1.96377700 13.03863618
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92792372 4.19268516 13.73443500
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82928358 4.26352276 12.05654174
7.34094564 0.97882796 8.43504318
6.48397050 1.02308890 15.30250748
4.89956454 1.84076451 7.92183033
3.81548691 1.47335775 15.53417233
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02202245 7.01077037 13.76196322
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.57814278 9.53965342 13.93285386
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.69978420 8.85025408 12.16863944
7.51064989 6.08996838 8.43386359
6.49890777 5.66931554 15.58308792
5.01576877 6.66898182 7.83503921
3.91534768 5.99307943 15.74109286
5.41194836 3.36022800 16.38277233
5.27081514 2.70768363 13.73422626
8.14400351 7.65173274 16.39648854
1.17461785 3.58881055 15.74944483
1.52588041 6.32406485 14.58422536
7.19873362 4.40987933 17.88800218
4.91310407 5.61419192 17.92656133
0.95210104 1.12075729 2.52246744
1.89313964 2.93081813 1.70904457
0.88182695 5.99329888 2.57623303
1.99364207 7.70855713 1.66965444
5.71906847 0.84665717 2.54067801
6.66176771 2.60193086 1.68657438
5.72170246 5.71591628 2.54705058
6.71525145 7.45201082 1.67072110
5.95949184 2.25962079 13.19074531
0.78320761 0.16189847 14.49449336
7.51995465 8.39443896 16.32454049
1.43202790 2.64395129 15.77945452
1.05675241 6.02004158 15.38520673
7.91669805 5.05702242 17.97043575
5.24620118 5.56866363 18.84302664
3.59876340 6.47780625 16.53135865
--------------------------------------------------------------------------------------------------------
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 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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 1347
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) : 0.4236861E+04 (-0.2386321E+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 = 46096.80311815
-Hartree energ DENC = -76202.82063645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96726410
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00824168
eigenvalues EBANDS = -1930.14018935
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.86123118 eV
energy without entropy = 4236.86947286 energy(sigma->0) = 4236.86397841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.4666864E+04 (-0.4568155E+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 = 46096.80311815
-Hartree energ DENC = -76202.82063645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96726410
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01148870
eigenvalues EBANDS = -6597.02358320
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.00243229 eV
energy without entropy = -430.01392099 energy(sigma->0) = -430.00626186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129927E+03 (-0.5108428E+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 = 46096.80311815
-Hartree energ DENC = -76202.82063645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96726410
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18585468
eigenvalues EBANDS = -7110.19069542
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.99517853 eV
energy without entropy = -943.18103321 energy(sigma->0) = -943.05713009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1217222E+02 (-0.1212732E+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 = 46096.80311815
-Hartree energ DENC = -76202.82063645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96726410
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18966882
eigenvalues EBANDS = -7122.36673144
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.16740042 eV
energy without entropy = -955.35706923 energy(sigma->0) = -955.23062336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3994461E+00 (-0.3989210E+00)
number of electron 560.0000460 magnetization
augmentation part 51.8842458 magnetization
Broyden mixing:
rms(total) = 0.81258E+01 rms(broyden)= 0.81202E+01
rms(prec ) = 0.84384E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.80311815
-Hartree energ DENC = -76202.82063645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96726410
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18941113
eigenvalues EBANDS = -7122.76591982
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.56684648 eV
energy without entropy = -955.75625762 energy(sigma->0) = -955.62998353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1079872E+03 (-0.4715173E+02)
number of electron 560.0000387 magnetization
augmentation part 42.2459030 magnetization
Broyden mixing:
rms(total) = 0.37624E+01 rms(broyden)= 0.37601E+01
rms(prec ) = 0.37960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
1.1335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.80311815
-Hartree energ DENC = -77528.92368412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.81100192
PAW double counting = 45902.83926618 -45506.20996173
entropy T*S EENTRO = 0.06407515
eigenvalues EBANDS = -5748.68066374
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.57967720 eV
energy without entropy = -847.64375235 energy(sigma->0) = -847.60103558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5895483E+00 (-0.1479998E+01)
number of electron 560.0000387 magnetization
augmentation part 41.5614248 magnetization
Broyden mixing:
rms(total) = 0.14785E+01 rms(broyden)= 0.14783E+01
rms(prec ) = 0.15082E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2862
1.2862 1.2862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.80311815
-Hartree energ DENC = -77747.33121382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.96208875
PAW double counting = 65509.02226040 -65112.07414805
entropy T*S EENTRO = 0.09613444
eigenvalues EBANDS = -5541.18553973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99012887 eV
energy without entropy = -847.08626331 energy(sigma->0) = -847.02217368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3277975E+00 (-0.1699627E+00)
number of electron 560.0000391 magnetization
augmentation part 41.7829349 magnetization
Broyden mixing:
rms(total) = 0.60322E+00 rms(broyden)= 0.60314E+00
rms(prec ) = 0.62310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4903
1.0759 1.0759 2.3192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.80311815
-Hartree energ DENC = -77860.78529542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.01921872
PAW double counting = 75912.00046688 -75515.07503820
entropy T*S EENTRO = 0.03731650
eigenvalues EBANDS = -5431.37928897
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66233136 eV
energy without entropy = -846.69964786 energy(sigma->0) = -846.67477019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.6585443E-01 (-0.7988391E-01)
number of electron 560.0000388 magnetization
augmentation part 41.7029602 magnetization
Broyden mixing:
rms(total) = 0.15328E+00 rms(broyden)= 0.15303E+00
rms(prec ) = 0.16795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3744
2.4840 1.1233 1.1233 0.7670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.80311815
-Hartree energ DENC = -77984.89999225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.16580724
PAW double counting = 82745.81907385 -82349.45422738
entropy T*S EENTRO = 0.03805202
eigenvalues EBANDS = -5311.78547954
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59647693 eV
energy without entropy = -846.63452895 energy(sigma->0) = -846.60916094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.5037750E-01 (-0.1590655E-01)
number of electron 560.0000388 magnetization
augmentation part 41.6722409 magnetization
Broyden mixing:
rms(total) = 0.12868E+00 rms(broyden)= 0.12841E+00
rms(prec ) = 0.14742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2489
2.4941 1.1792 1.1054 0.7330 0.7330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.80311815
-Hartree energ DENC = -78013.43140260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14303419
PAW double counting = 83230.05909498 -82833.71299281
entropy T*S EENTRO = 0.10470240
eigenvalues EBANDS = -5284.22882473
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54609943 eV
energy without entropy = -846.65080183 energy(sigma->0) = -846.58100023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.3542408E-01 (-0.1233627E-01)
number of electron 560.0000389 magnetization
augmentation part 41.6761854 magnetization
Broyden mixing:
rms(total) = 0.93264E-01 rms(broyden)= 0.92880E-01
rms(prec ) = 0.10524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1529
2.5403 1.2181 1.1046 0.7628 0.7628 0.5289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.80311815
-Hartree energ DENC = -78017.30965713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.24479700
PAW double counting = 83078.03152478 -82681.64213624
entropy T*S EENTRO = 0.13345798
eigenvalues EBANDS = -5280.48895088
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51067535 eV
energy without entropy = -846.64413333 energy(sigma->0) = -846.55516135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) :-0.2637760E-03 (-0.1012677E-01)
number of electron 560.0000388 magnetization
augmentation part 41.6728421 magnetization
Broyden mixing:
rms(total) = 0.71010E-01 rms(broyden)= 0.70651E-01
rms(prec ) = 0.89983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1586
2.5347 1.6517 0.9733 0.9733 0.8013 0.8013 0.3743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.80311815
-Hartree energ DENC = -78029.44368004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43737903
PAW double counting = 83047.17016055 -82650.75129136
entropy T*S EENTRO = 0.13521949
eigenvalues EBANDS = -5268.57901594
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51093913 eV
energy without entropy = -846.64615862 energy(sigma->0) = -846.55601229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.6067102E-02 (-0.8061897E-02)
number of electron 560.0000388 magnetization
augmentation part 41.6729425 magnetization
Broyden mixing:
rms(total) = 0.86416E-01 rms(broyden)= 0.85812E-01
rms(prec ) = 0.10529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0319
2.5550 1.5125 1.0380 0.8474 0.8474 0.6027 0.6027 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.80311815
-Hartree energ DENC = -78041.03093310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57392728
PAW double counting = 82772.13340848 -82375.65831302
entropy T*S EENTRO = 0.14132690
eigenvalues EBANDS = -5257.18457770
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50487203 eV
energy without entropy = -846.64619893 energy(sigma->0) = -846.55198099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.8256121E-02 (-0.3353187E-02)
number of electron 560.0000388 magnetization
augmentation part 41.6701629 magnetization
Broyden mixing:
rms(total) = 0.31275E-01 rms(broyden)= 0.30786E-01
rms(prec ) = 0.42392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0859
2.5230 2.0837 1.0082 1.0082 0.9060 0.9060 0.5351 0.5351 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.80311815
-Hartree energ DENC = -78044.06019705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59697677
PAW double counting = 82786.94438559 -82390.46683421
entropy T*S EENTRO = 0.14186878
eigenvalues EBANDS = -5254.17310492
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49661591 eV
energy without entropy = -846.63848469 energy(sigma->0) = -846.54390550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.7390625E-03 (-0.1675110E-02)
number of electron 560.0000388 magnetization
augmentation part 41.6707062 magnetization
Broyden mixing:
rms(total) = 0.39898E-01 rms(broyden)= 0.39745E-01
rms(prec ) = 0.51858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0739
2.5520 2.4109 1.0508 1.0508 0.8765 0.8065 0.8065 0.4693 0.4693 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.80311815
-Hartree energ DENC = -78058.97644559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68790779
PAW double counting = 82557.68244042 -82161.14950802
entropy T*S EENTRO = 0.14662346
eigenvalues EBANDS = -5239.40718405
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49587684 eV
energy without entropy = -846.64250031 energy(sigma->0) = -846.54475133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) : 0.1613471E-02 (-0.1830678E-02)
number of electron 560.0000389 magnetization
augmentation part 41.6711590 magnetization
Broyden mixing:
rms(total) = 0.32476E-01 rms(broyden)= 0.32260E-01
rms(prec ) = 0.41556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0463
2.5480 2.5480 1.0661 1.0661 0.9351 0.9351 0.7411 0.5316 0.5316 0.3558
0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.80311815
-Hartree energ DENC = -78067.30059676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74678228
PAW double counting = 82462.34421621 -82065.78275931
entropy T*S EENTRO = 0.14631130
eigenvalues EBANDS = -5231.16850623
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49426337 eV
energy without entropy = -846.64057467 energy(sigma->0) = -846.54303381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.4741817E-03 (-0.6260391E-03)
number of electron 560.0000388 magnetization
augmentation part 41.6712400 magnetization
Broyden mixing:
rms(total) = 0.17708E-01 rms(broyden)= 0.17605E-01
rms(prec ) = 0.24691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0326
2.6057 2.6057 1.1187 1.1187 0.9716 0.9716 0.7985 0.5988 0.4406 0.4406
0.4732 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.80311815
-Hartree energ DENC = -78074.21814271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77074004
PAW double counting = 82440.44416605 -82043.87174874
entropy T*S EENTRO = 0.14818062
eigenvalues EBANDS = -5224.28727359
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49378919 eV
energy without entropy = -846.64196981 energy(sigma->0) = -846.54318273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1229220E-02 (-0.2467537E-03)
number of electron 560.0000388 magnetization
augmentation part 41.6716737 magnetization
Broyden mixing:
rms(total) = 0.12910E-01 rms(broyden)= 0.12846E-01
rms(prec ) = 0.18249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0911
2.9288 2.5710 1.5445 1.0956 1.0633 1.0633 0.8682 0.8682 0.6100 0.4658
0.4658 0.3928 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.80311815
-Hartree energ DENC = -78081.04898117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79608650
PAW double counting = 82438.20396968 -82041.62324011
entropy T*S EENTRO = 0.14819277
eigenvalues EBANDS = -5217.49133522
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49501841 eV
energy without entropy = -846.64321118 energy(sigma->0) = -846.54441600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.3690690E-02 (-0.2933511E-03)
number of electron 560.0000388 magnetization
augmentation part 41.6707997 magnetization
Broyden mixing:
rms(total) = 0.95595E-02 rms(broyden)= 0.94529E-02
rms(prec ) = 0.12543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1565
3.5284 2.5982 2.0551 1.0802 1.0802 1.0716 0.9269 0.9269 0.6905 0.6905
0.4633 0.4633 0.3689 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.80311815
-Hartree energ DENC = -78092.88959761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83934057
PAW double counting = 82461.28073635 -82064.69474311
entropy T*S EENTRO = 0.15019499
eigenvalues EBANDS = -5205.70492943
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49870910 eV
energy without entropy = -846.64890409 energy(sigma->0) = -846.54877410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3602774E-02 (-0.1249894E-03)
number of electron 560.0000388 magnetization
augmentation part 41.6702005 magnetization
Broyden mixing:
rms(total) = 0.67903E-02 rms(broyden)= 0.67831E-02
rms(prec ) = 0.83974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1992
4.2139 2.6058 2.2213 1.0360 1.0360 1.0371 1.0371 1.0228 0.8045 0.8045
0.6149 0.4655 0.4655 0.3755 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.80311815
-Hartree energ DENC = -78100.33575637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86146383
PAW double counting = 82482.74917374 -82086.16470952
entropy T*S EENTRO = 0.15105518
eigenvalues EBANDS = -5198.28382786
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50231187 eV
energy without entropy = -846.65336705 energy(sigma->0) = -846.55266360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2066846E-02 (-0.5239348E-04)
number of electron 560.0000388 magnetization
augmentation part 41.6698909 magnetization
Broyden mixing:
rms(total) = 0.39983E-02 rms(broyden)= 0.39735E-02
rms(prec ) = 0.49425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2029
4.6422 2.6051 2.1869 1.1852 1.1852 1.0981 0.9320 0.9320 0.8440 0.8440
0.6214 0.6214 0.4642 0.4642 0.3739 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.80311815
-Hartree energ DENC = -78103.69172134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86817286
PAW double counting = 82494.23725310 -82097.65589990
entropy T*S EENTRO = 0.15102514
eigenvalues EBANDS = -5194.93349771
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50437872 eV
energy without entropy = -846.65540386 energy(sigma->0) = -846.55472043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.9577474E-03 (-0.1316774E-04)
number of electron 560.0000388 magnetization
augmentation part 41.6698459 magnetization
Broyden mixing:
rms(total) = 0.33550E-02 rms(broyden)= 0.33362E-02
rms(prec ) = 0.40703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2478
5.2601 2.6438 2.3051 1.3148 1.1757 1.1757 1.0261 1.0261 0.8284 0.8284
0.8243 0.6995 0.5564 0.4634 0.4634 0.3736 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.80311815
-Hartree energ DENC = -78105.01074563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86953350
PAW double counting = 82496.60794705 -82100.02761698
entropy T*S EENTRO = 0.15093748
eigenvalues EBANDS = -5193.61568104
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50533647 eV
energy without entropy = -846.65627395 energy(sigma->0) = -846.55564896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2769
total energy-change (2. order) :-0.9199288E-03 (-0.8376635E-05)
number of electron 560.0000388 magnetization
augmentation part 41.6698467 magnetization
Broyden mixing:
rms(total) = 0.17291E-02 rms(broyden)= 0.17237E-02
rms(prec ) = 0.21646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3352
6.2136 2.8291 2.5925 1.7596 1.1787 1.1787 1.1294 1.0043 1.0043 0.8349
0.8349 0.7002 0.7002 0.4640 0.4640 0.5243 0.3736 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.80311815
-Hartree energ DENC = -78106.24983694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86820343
PAW double counting = 82502.43817599 -82105.85955236
entropy T*S EENTRO = 0.15085962
eigenvalues EBANDS = -5192.37439529
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50625640 eV
energy without entropy = -846.65711602 energy(sigma->0) = -846.55654294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2571
total energy-change (2. order) :-0.6315457E-03 (-0.4103239E-05)
number of electron 560.0000388 magnetization
augmentation part 41.6699035 magnetization
Broyden mixing:
rms(total) = 0.15151E-02 rms(broyden)= 0.15101E-02
rms(prec ) = 0.18899E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3520
6.5838 2.8219 2.5093 2.0675 1.1292 1.1292 1.1144 1.1144 1.0923 0.8387
0.8387 0.8337 0.8337 0.6862 0.4641 0.4641 0.5452 0.2472 0.3736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.80311815
-Hartree energ DENC = -78107.03317321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86740379
PAW double counting = 82506.56621186 -82109.98914079
entropy T*S EENTRO = 0.15083371
eigenvalues EBANDS = -5191.58931244
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50688794 eV
energy without entropy = -846.65772166 energy(sigma->0) = -846.55716585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1924576E-03 (-0.2276676E-05)
number of electron 560.0000388 magnetization
augmentation part 41.6698025 magnetization
Broyden mixing:
rms(total) = 0.97977E-03 rms(broyden)= 0.96948E-03
rms(prec ) = 0.11903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3771
7.0920 3.0597 2.5251 1.9618 1.6616 1.0319 1.0319 1.1315 1.1315 0.8386
0.8386 0.8529 0.8529 0.7210 0.7210 0.4640 0.4640 0.5411 0.2472 0.3736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.80311815
-Hartree energ DENC = -78107.20662184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86805018
PAW double counting = 82503.17077010 -82106.59354834
entropy T*S EENTRO = 0.15083039
eigenvalues EBANDS = -5191.41685003
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50708040 eV
energy without entropy = -846.65791079 energy(sigma->0) = -846.55735720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1421671E-03 (-0.1034815E-05)
number of electron 560.0000388 magnetization
augmentation part 41.6697902 magnetization
Broyden mixing:
rms(total) = 0.49530E-03 rms(broyden)= 0.49297E-03
rms(prec ) = 0.59851E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3928
7.3996 3.3181 2.5541 2.1985 1.7035 1.0228 1.0228 1.1026 1.1026 0.8327
0.8327 0.8439 0.8439 0.8144 0.8144 0.7489 0.4641 0.4641 0.5434 0.2472
0.3736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.80311815
-Hartree energ DENC = -78107.31429143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86732387
PAW double counting = 82502.50979667 -82105.93242123
entropy T*S EENTRO = 0.15075706
eigenvalues EBANDS = -5191.30867664
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50722257 eV
energy without entropy = -846.65797963 energy(sigma->0) = -846.55747492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.6142097E-04 (-0.5342199E-06)
number of electron 560.0000388 magnetization
augmentation part 41.6698231 magnetization
Broyden mixing:
rms(total) = 0.31757E-03 rms(broyden)= 0.31654E-03
rms(prec ) = 0.38098E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4160
7.5625 3.4385 2.4521 2.4521 1.7196 1.2661 1.2661 1.0348 1.0348 1.0971
1.0971 0.8389 0.8389 0.7737 0.7737 0.7071 0.7071 0.4641 0.4641 0.2472
0.3736 0.5418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.80311815
-Hartree energ DENC = -78107.35864120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86707975
PAW double counting = 82501.78320929 -82105.20554266
entropy T*S EENTRO = 0.15072360
eigenvalues EBANDS = -5191.26440190
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50728399 eV
energy without entropy = -846.65800759 energy(sigma->0) = -846.55752519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3062603E-04 (-0.2769148E-06)
number of electron 560.0000388 magnetization
augmentation part 41.6698241 magnetization
Broyden mixing:
rms(total) = 0.21617E-03 rms(broyden)= 0.21575E-03
rms(prec ) = 0.25922E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4613
7.7354 3.8930 2.6523 2.4657 2.4657 1.2893 1.2893 1.0721 1.0721 0.9796
0.9796 0.8389 0.8389 0.8976 0.8976 0.7362 0.7362 0.6789 0.2472 0.4641
0.4641 0.3736 0.5431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.80311815
-Hartree energ DENC = -78107.35707051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86709623
PAW double counting = 82500.97703542 -82104.39910346
entropy T*S EENTRO = 0.15070113
eigenvalues EBANDS = -5191.26626257
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50731461 eV
energy without entropy = -846.65801574 energy(sigma->0) = -846.55754832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1931822E-04 (-0.1879080E-06)
number of electron 560.0000388 magnetization
augmentation part 41.6698401 magnetization
Broyden mixing:
rms(total) = 0.19323E-03 rms(broyden)= 0.19275E-03
rms(prec ) = 0.22469E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4533
7.9578 4.2095 2.7183 2.4672 2.2328 1.0610 1.0610 1.2052 1.0222 1.0222
1.1113 1.1113 0.8381 0.8381 0.8580 0.8580 0.7564 0.7295 0.7295 0.2472
0.4641 0.4641 0.3736 0.5423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.80311815
-Hartree energ DENC = -78107.34852978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86707557
PAW double counting = 82500.80341922 -82104.22519986
entropy T*S EENTRO = 0.15064645
eigenvalues EBANDS = -5191.27503466
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50733393 eV
energy without entropy = -846.65798038 energy(sigma->0) = -846.55754941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2050030E-05 (-0.8381482E-07)
number of electron 560.0000388 magnetization
augmentation part 41.6698401 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46096.80311815
-Hartree energ DENC = -78107.35550174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86726514
PAW double counting = 82500.80537405 -82104.22719680
entropy T*S EENTRO = 0.15064354
eigenvalues EBANDS = -5191.26820930
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50733598 eV
energy without entropy = -846.65797952 energy(sigma->0) = -846.55755050
--------------------------------------------------------------------------------------------------------
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 -90.0967 2 -90.1126 3 -90.1374 4 -89.9215 5 -89.9566
6 -90.1069 7 -90.2573 8 -90.0490 9 -90.0644 10 -89.6158
11 -89.9211 12 -90.2164 13 -90.1042 14 -90.0144 15 -90.2183
16 -90.0750 17 -90.9594 18 -89.9251 19 -90.1852 20 -90.0764
21 -90.2566 22 -90.0068 23 -89.9991 24 -90.5277 25 -89.9263
26 -90.3222 27 -90.0878 28 -91.0898 29 -90.6185 30 -90.4408
31 -90.1805 32 -75.4759 33 -76.0809 34 -75.9877 35 -76.0237
36 -76.4690 37 -75.9559 38 -75.9804 39 -75.6267 40 -75.9886
41 -76.1218 42 -76.0095 43 -75.7358 44 -75.9759 45 -76.2396
46 -75.9542 47 -76.5024 48 -75.4581 49 -75.9352 50 -75.9401
51 -75.8500 52 -76.4559 53 -76.0722 54 -75.9983 55 -76.1048
56 -75.9955 57 -76.0906 58 -76.0053 59 -76.1537 60 -75.9409
61 -75.9138 62 -76.3326 63 -75.4646 64 -76.2574 65 -75.9504
66 -76.7029 67 -76.5012 68 -76.2001 69 -75.9505 70 -76.3837
71 -76.0090 72 -76.1974 73 -76.0021 74 -76.3306 75 -76.0145
76 -76.4856 77 -76.0635 78 -76.1874 79 -75.4621 80 -75.8696
81 -75.9306 82 -76.3516 83 -76.5068 84 -75.9795 85 -75.9816
86 -76.7084 87 -76.0187 88 -76.3244 89 -76.0148 90 -76.2274
91 -75.9465 92 -75.9880 93 -75.9572 94 -75.8070 95 -76.2539
96 -76.2638 97 -76.1559 98 -76.1616 99 -75.7217 100 -75.7252
101 -76.0201 102 -38.9550 103 -40.6991 104 -38.9684 105 -40.6789
106 -38.9372 107 -40.7251 108 -38.9553 109 -40.7326 110 -40.2122
111 -40.2367 112 -40.4250 113 -40.0404 114 -39.8281 115 -40.0782
116 -40.2307 117 -39.8971
E-fermi : -2.3065 XC(G=0): -6.1303 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1895 2.00000
2 -21.6818 2.00000
3 -21.6218 2.00000
4 -21.5209 2.00000
5 -21.4891 2.00000
6 -21.3751 2.00000
7 -21.3701 2.00000
8 -21.3469 2.00000
9 -21.3150 2.00000
10 -21.2764 2.00000
11 -21.2688 2.00000
12 -21.2520 2.00000
13 -21.1832 2.00000
14 -21.1088 2.00000
15 -21.0173 2.00000
16 -20.9609 2.00000
17 -20.9229 2.00000
18 -20.9079 2.00000
19 -20.8249 2.00000
20 -20.8133 2.00000
21 -20.7718 2.00000
22 -20.7653 2.00000
23 -20.7493 2.00000
24 -20.6893 2.00000
25 -20.5824 2.00000
26 -20.5073 2.00000
27 -20.4470 2.00000
28 -20.4046 2.00000
29 -20.3440 2.00000
30 -20.3241 2.00000
31 -20.3095 2.00000
32 -20.2772 2.00000
33 -20.2412 2.00000
34 -20.1770 2.00000
35 -20.1748 2.00000
36 -20.1174 2.00000
37 -20.0875 2.00000
38 -20.0707 2.00000
39 -20.0542 2.00000
40 -20.0226 2.00000
41 -19.9837 2.00000
42 -19.9321 2.00000
43 -19.9151 2.00000
44 -19.9058 2.00000
45 -19.8724 2.00000
46 -19.8360 2.00000
47 -19.8246 2.00000
48 -19.7975 2.00000
49 -19.7676 2.00000
50 -19.7368 2.00000
51 -19.7324 2.00000
52 -19.7163 2.00000
53 -19.7035 2.00000
54 -19.6873 2.00000
55 -19.6708 2.00000
56 -19.6681 2.00000
57 -19.6642 2.00000
58 -19.6505 2.00000
59 -19.6378 2.00000
60 -19.6368 2.00000
61 -19.6305 2.00000
62 -19.6197 2.00000
63 -19.6163 2.00000
64 -19.6006 2.00000
65 -19.5830 2.00000
66 -19.5690 2.00000
67 -19.5581 2.00000
68 -19.5497 2.00000
69 -19.5463 2.00000
70 -19.4003 2.00000
71 -11.5287 2.00000
72 -11.0986 2.00000
73 -11.0109 2.00000
74 -10.7637 2.00000
75 -10.7588 2.00000
76 -10.7147 2.00000
77 -10.6972 2.00000
78 -10.6593 2.00000
79 -10.6236 2.00000
80 -10.5039 2.00000
81 -10.3308 2.00000
82 -9.9668 2.00000
83 -9.9515 2.00000
84 -9.8859 2.00000
85 -9.7760 2.00000
86 -9.7579 2.00000
87 -9.7435 2.00000
88 -9.6890 2.00000
89 -9.6803 2.00000
90 -9.5838 2.00000
91 -9.5585 2.00000
92 -9.2544 2.00000
93 -8.9978 2.00000
94 -8.8995 2.00000
95 -8.8620 2.00000
96 -8.7960 2.00000
97 -8.7401 2.00000
98 -8.7174 2.00000
99 -8.6243 2.00000
100 -8.5990 2.00000
101 -8.5578 2.00000
102 -8.5078 2.00000
103 -8.4172 2.00000
104 -8.3204 2.00000
105 -8.2884 2.00000
106 -8.2378 2.00000
107 -8.1558 2.00000
108 -8.1114 2.00000
109 -8.0226 2.00000
110 -8.0164 2.00000
111 -8.0066 2.00000
112 -7.9875 2.00000
113 -7.8995 2.00000
114 -7.8808 2.00000
115 -7.8752 2.00000
116 -7.8257 2.00000
117 -7.8171 2.00000
118 -7.8004 2.00000
119 -7.7470 2.00000
120 -7.7164 2.00000
121 -7.6899 2.00000
122 -7.6503 2.00000
123 -7.6422 2.00000
124 -7.6049 2.00000
125 -7.5601 2.00000
126 -7.5319 2.00000
127 -7.5102 2.00000
128 -7.4769 2.00000
129 -7.4517 2.00000
130 -7.4305 2.00000
131 -7.3970 2.00000
132 -7.3871 2.00000
133 -7.3432 2.00000
134 -7.3344 2.00000
135 -7.3291 2.00000
136 -7.2380 2.00000
137 -7.1915 2.00000
138 -7.1759 2.00000
139 -6.9686 2.00000
140 -6.8972 2.00000
141 -6.7232 2.00000
142 -6.3492 2.00000
143 -6.0427 2.00000
144 -5.8160 2.00000
145 -5.7388 2.00000
146 -5.6666 2.00000
147 -5.6610 2.00000
148 -5.5761 2.00000
149 -5.4934 2.00000
150 -5.4680 2.00000
151 -5.4228 2.00000
152 -5.4059 2.00000
153 -5.3795 2.00000
154 -5.3442 2.00000
155 -5.3288 2.00000
156 -5.2801 2.00000
157 -5.2700 2.00000
158 -5.2673 2.00000
159 -5.2404 2.00000
160 -5.2104 2.00000
161 -5.1963 2.00000
162 -5.1549 2.00000
163 -5.1381 2.00000
164 -5.1226 2.00000
165 -5.1051 2.00000
166 -5.0879 2.00000
167 -5.0411 2.00000
168 -4.9935 2.00000
169 -4.9573 2.00000
170 -4.9382 2.00000
171 -4.9151 2.00000
172 -4.9008 2.00000
173 -4.8802 2.00000
174 -4.8322 2.00000
175 -4.8223 2.00000
176 -4.8110 2.00000
177 -4.7790 2.00000
178 -4.7563 2.00000
179 -4.7066 2.00000
180 -4.6892 2.00000
181 -4.6676 2.00000
182 -4.6440 2.00000
183 -4.6373 2.00000
184 -4.6121 2.00000
185 -4.5812 2.00000
186 -4.5573 2.00000
187 -4.5521 2.00000
188 -4.5371 2.00000
189 -4.5304 2.00000
190 -4.5139 2.00000
191 -4.4929 2.00000
192 -4.4396 2.00000
193 -4.4284 2.00000
194 -4.4100 2.00000
195 -4.3931 2.00000
196 -4.3837 2.00000
197 -4.3425 2.00000
198 -4.3330 2.00000
199 -4.3232 2.00000
200 -4.2691 2.00000
201 -4.2419 2.00000
202 -4.2061 2.00000
203 -4.1835 2.00000
204 -4.1574 2.00000
205 -4.1398 2.00000
206 -4.1244 2.00000
207 -4.1109 2.00000
208 -4.0740 2.00000
209 -4.0659 2.00000
210 -4.0477 2.00000
211 -4.0377 2.00000
212 -4.0141 2.00000
213 -3.9705 2.00000
214 -3.9105 2.00000
215 -3.8844 2.00000
216 -3.8663 2.00000
217 -3.8500 2.00000
218 -3.8056 2.00000
219 -3.7869 2.00000
220 -3.7700 2.00000
221 -3.7591 2.00000
222 -3.7383 2.00000
223 -3.7222 2.00000
224 -3.6752 2.00000
225 -3.6590 2.00000
226 -3.6248 2.00000
227 -3.6150 2.00000
228 -3.5978 2.00000
229 -3.5789 2.00000
230 -3.5713 2.00000
231 -3.5571 2.00000
232 -3.5484 2.00000
233 -3.5333 2.00000
234 -3.4853 2.00000
235 -3.4756 2.00000
236 -3.4242 2.00000
237 -3.4149 2.00000
238 -3.4018 2.00000
239 -3.3826 2.00000
240 -3.3650 2.00000
241 -3.3594 2.00000
242 -3.3171 2.00000
243 -3.2957 2.00000
244 -3.2767 2.00000
245 -3.2459 2.00000
246 -3.2120 2.00000
247 -3.1823 2.00000
248 -3.1655 2.00000
249 -3.1547 2.00000
250 -3.1485 2.00000
251 -3.1216 2.00000
252 -3.1072 2.00000
253 -3.0804 2.00000
254 -3.0512 2.00000
255 -3.0248 2.00000
256 -3.0014 2.00001
257 -2.9916 2.00001
258 -2.9607 2.00004
259 -2.9588 2.00004
260 -2.9384 2.00007
261 -2.9347 2.00008
262 -2.9021 2.00021
263 -2.8805 2.00038
264 -2.8563 2.00071
265 -2.8473 2.00089
266 -2.8028 2.00251
267 -2.7498 2.00747
268 -2.7218 2.01239
269 -2.6948 2.01924
270 -2.6573 2.03253
271 -2.6510 2.03516
272 -2.5896 2.06238
273 -2.5495 2.07089
274 -2.5374 2.06925
275 -2.5000 2.04287
276 -2.4879 2.02511
277 -2.4590 1.95956
278 -2.4418 1.90262
279 -2.4076 1.74642
280 -2.3964 1.68200
281 2.6838 -0.00000
282 3.1119 0.00000
283 3.6538 0.00000
284 4.0431 0.00000
285 4.3683 0.00000
286 4.3901 0.00000
287 4.4885 0.00000
288 4.5765 0.00000
289 4.6598 0.00000
290 4.8435 0.00000
291 4.9666 0.00000
292 5.0595 0.00000
293 5.1032 0.00000
294 5.2847 0.00000
295 5.2984 0.00000
296 5.3686 0.00000
297 5.3974 0.00000
298 5.4475 0.00000
299 5.5302 0.00000
300 5.5459 0.00000
301 5.5808 0.00000
302 5.7168 0.00000
303 5.7782 0.00000
304 5.8359 0.00000
305 5.8671 0.00000
306 5.9505 0.00000
307 6.0306 0.00000
308 6.1189 0.00000
309 6.1573 0.00000
310 6.2286 0.00000
311 6.2517 0.00000
312 6.2800 0.00000
313 6.3442 0.00000
314 6.3787 0.00000
315 6.4230 0.00000
316 6.4475 0.00000
317 6.4794 0.00000
318 6.5000 0.00000
319 6.5588 0.00000
320 6.5651 0.00000
321 6.6141 0.00000
322 6.6255 0.00000
323 6.6445 0.00000
324 6.7018 0.00000
325 6.7091 0.00000
326 6.7691 0.00000
327 6.7943 0.00000
328 6.8127 0.00000
329 6.8636 0.00000
330 6.8935 0.00000
331 6.9261 0.00000
332 6.9388 0.00000
333 6.9521 0.00000
334 7.0084 0.00000
335 7.0299 0.00000
336 7.0584 0.00000
337 7.0972 0.00000
338 7.1099 0.00000
339 7.1270 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1695 2.00000
2 -21.7214 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57527.69983 57551.23835-68982.32379 25.43314 294.71135 -179.86643
Hartree 67643.10468 67313.31129-56849.05933 36.12133 286.37675 -69.45866
E(xc) -2611.19912 -2609.31690 -2610.88716 0.85003 -0.11618 -0.43940
Local ************************117942.05218 -36.46561 -583.30105 207.95153
n-local -802.53684 -794.91160 -778.13877 -8.71547 -0.77573 -3.00309
augment 337.08137 331.10866 328.67082 -0.48029 0.27572 2.91575
Kinetic 10561.05686 10465.15188 10424.67505 -9.61797 2.80264 44.26823
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.3274956 -25.4950975 -41.4138088 7.1251464 -0.0264988 2.3679289
in kB -11.0395005 -18.3626307 -29.8279494 5.1318271 -0.0190855 1.7054810
external PRESSURE = -19.7433602 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.690E+02 -.474E+02 0.909E+03 -.904E+02 0.408E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 -.451E-03 0.939E-04 0.562E-03
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0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.307E-03 -.202E-03 0.594E-04
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0.101E+02 0.628E+02 -.126E+03 -.144E+02 -.785E+02 0.112E+03 0.537E+01 0.155E+02 0.123E+02 -.504E-03 -.212E-03 -.284E-03
0.556E+01 -.823E+02 0.643E+03 -.837E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.333E-03 -.310E-03 0.537E-03
-.480E+01 -.146E+03 -.323E+03 -.233E+01 0.167E+03 0.337E+03 0.713E+01 -.212E+02 -.138E+02 0.691E-04 -.183E-03 -.643E-03
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0.189E+02 0.216E+03 -.898E+03 -.251E+02 -.239E+03 0.914E+03 0.618E+01 0.230E+02 -.154E+02 0.165E-03 0.263E-04 -.112E-03
-.148E+02 -.617E+02 0.290E+03 0.182E+02 0.780E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 -.911E-04 -.519E-04 -.338E-03
0.783E+02 0.122E+03 -.991E+03 -.909E+02 -.125E+03 0.102E+04 0.126E+02 0.270E+01 -.288E+02 0.130E-03 -.250E-04 0.212E-03
0.711E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.365E-03 -.169E-03 0.114E-02
0.441E+02 -.577E+02 -.112E+03 -.553E+02 0.699E+02 0.127E+03 0.109E+02 -.122E+02 -.154E+02 0.379E-04 0.572E-05 -.644E-03
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.153E-03 0.330E-03 0.244E-04
0.572E+01 0.480E+01 -.491E+03 -.654E+01 -.197E+02 0.481E+03 0.836E+00 0.149E+02 0.105E+02 -.286E-03 0.276E-03 -.361E-03
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0.445E+01 0.491E+02 0.702E+03 -.452E+01 -.641E+02 -.706E+03 0.158E+00 0.151E+02 0.361E+01 0.597E-03 0.599E-03 -.198E-03
0.488E+02 0.630E+02 -.182E+03 -.630E+02 -.763E+02 0.167E+03 0.132E+02 0.135E+02 0.174E+02 -.466E-03 0.306E-03 -.370E-03
0.122E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.850E-04 0.168E-03 0.328E-03
0.256E+02 0.162E+02 -.390E+03 -.357E+02 -.975E+01 0.402E+03 0.101E+02 -.644E+01 -.123E+02 -.311E-04 0.225E-03 -.548E-03
-.360E+02 0.229E+02 0.127E+03 0.457E+02 -.303E+02 -.113E+03 -.969E+01 0.738E+01 -.145E+02 -.687E-03 0.182E-04 -.142E-03
0.723E+02 -.115E+03 -.648E+03 -.909E+02 0.116E+03 0.629E+03 0.187E+02 -.115E+01 0.196E+02 0.286E-03 0.591E-04 -.199E-03
-.236E+02 -.526E+02 0.302E+03 0.292E+02 0.657E+02 -.313E+03 -.570E+01 -.131E+02 0.113E+02 -.184E-03 0.202E-03 -.289E-03
0.293E+02 -.136E+03 -.839E+03 0.672E-02 0.121E+03 0.837E+03 -.294E+02 0.153E+02 0.314E+01 0.173E-03 -.876E-04 0.423E-03
0.705E+02 0.958E+02 -.914E+03 -.785E+02 -.993E+02 0.927E+03 0.797E+01 0.349E+01 -.135E+02 -.833E-04 -.682E-03 0.257E-03
0.565E+01 -.163E+02 -.503E+03 -.262E+02 0.419E+02 0.496E+03 0.205E+02 -.256E+02 0.740E+01 0.572E-03 -.512E-03 -.319E-03
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0.774E+02 -.149E+03 -.683E+03 -.904E+02 0.171E+03 0.656E+03 0.130E+02 -.219E+02 0.272E+02 -.299E-03 0.118E-03 0.812E-04
-.109E+03 0.999E+02 -.917E+03 0.105E+03 -.135E+03 0.932E+03 0.488E+01 0.348E+02 -.152E+02 0.296E-03 -.624E-03 0.589E-03
0.157E+03 -.129E+03 -.854E+03 -.190E+03 0.145E+03 0.838E+03 0.323E+02 -.161E+02 0.160E+02 -.396E-03 -.221E-03 0.508E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.136E-05 -.224E-03 0.270E-04
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-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.688E-05 -.315E-04 0.100E-03
-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.106E-03 0.133E-03 0.169E-03
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.669E-04 -.926E-04 0.874E-04
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.173E-04 -.122E-03 0.993E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.629E-04 -.816E-05 0.168E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.178E-04 0.969E-04 0.140E-03
-.292E+02 0.413E+02 -.294E+02 0.345E+02 -.446E+02 0.249E+02 -.534E+01 0.343E+01 0.448E+01 0.711E-04 -.582E-04 -.109E-03
0.460E+02 0.543E+02 -.945E+02 -.519E+02 -.590E+02 0.910E+02 0.580E+01 0.466E+01 0.340E+01 -.560E-04 0.463E-04 -.202E-04
0.504E+02 -.745E+02 -.147E+03 -.556E+02 0.809E+02 0.147E+03 0.520E+01 -.641E+01 0.386E+00 0.299E-04 0.252E-04 -.175E-05
-.256E+02 0.752E+02 -.160E+03 0.280E+02 -.829E+02 0.161E+03 -.231E+01 0.779E+01 -.363E+00 -.373E-04 -.213E-04 0.110E-03
0.235E+02 -.630E+01 -.197E+03 -.276E+02 0.392E+01 0.204E+03 0.409E+01 0.240E+01 -.661E+01 -.542E-04 -.330E-04 0.852E-04
-.773E+02 -.533E+02 -.158E+03 0.837E+02 0.587E+02 0.158E+03 -.631E+01 -.538E+01 -.829E+00 0.157E-03 0.107E-04 0.907E-04
-.104E+02 -.112E+02 -.195E+03 0.129E+02 0.109E+02 0.203E+03 -.260E+01 0.265E+00 -.774E+01 -.744E-04 -.478E-04 0.640E-04
0.432E+02 -.675E+02 -.205E+03 -.454E+02 0.712E+02 0.211E+03 0.237E+01 -.391E+01 -.671E+01 0.256E-04 -.535E-04 0.177E-04
-----------------------------------------------------------------------------------------------
-.929E+02 -.800E+02 0.499E+02 0.924E-13 -.142E-12 -.455E-12 0.929E+02 0.800E+02 -.498E+02 0.335E-03 -.245E-02 -.775E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.045503 0.011624 0.037577
3.58959 1.21708 7.20073 -0.057065 -0.049086 0.029090
2.94931 0.87482 14.27496 0.064024 -0.074973 -0.004135
0.92656 3.88259 3.51145 -0.024252 -0.002458 0.087082
0.85831 3.73111 10.84176 -0.249937 0.298331 -0.699633
3.37277 3.62283 5.36114 0.019122 0.009602 0.079549
3.32523 3.40537 12.57863 0.042951 0.001084 0.034367
1.20356 6.15965 8.95365 -0.039995 -0.153666 0.104017
3.64701 6.09212 7.18926 0.040955 0.020283 0.114408
3.06758 5.82003 14.37204 -0.078458 -0.028342 -0.121658
1.05408 8.74028 3.43899 0.016948 0.001548 0.096705
0.80825 8.54511 10.86511 0.196274 -0.002883 -0.059011
3.45220 8.50379 5.35799 -0.001471 -0.043903 0.101015
3.30949 8.20720 12.61691 -0.048262 0.002774 -0.016257
6.03615 1.69686 9.06506 0.063480 -0.092539 -0.212434
8.42030 0.97298 7.22532 0.064350 0.002941 0.006681
7.89617 1.20995 14.47055 -0.084618 -0.012100 0.000183
5.76205 3.60490 3.48479 0.010536 0.020342 0.084353
5.79472 4.14746 10.80471 -0.179651 0.891422 -0.291488
8.20043 3.39586 5.38124 0.032776 -0.004327 0.100577
8.11452 3.45086 12.56294 -0.027582 -0.027725 -0.010924
6.10805 6.62384 9.02796 -0.059038 -0.063943 0.126479
8.48264 5.90085 7.15209 -0.017717 0.033355 0.095549
7.92520 6.42662 15.32283 0.040233 0.010559 -0.063843
5.83325 8.48218 3.46283 -0.002058 0.013945 0.091441
5.69748 9.02149 10.85720 0.347490 -0.662211 0.509884
8.29882 8.29484 5.30974 0.010501 -0.017138 0.130070
8.13499 8.34584 12.78032 -0.084894 -0.005213 -0.006906
9.38943 3.79585 15.24687 0.017777 0.025764 -0.006494
5.26424 2.17767 15.30222 0.030285 -0.096991 -0.056993
5.94487 4.82489 16.89118 0.009182 -0.120382 0.009530
0.64439 0.17696 2.42622 -0.011271 -0.008987 -0.034203
0.74100 0.30869 10.27768 -0.127383 0.035214 -0.130117
2.88448 2.37469 6.29324 -0.006106 0.042740 -0.023768
2.96155 1.83157 12.94263 0.027562 0.053753 -0.034771
1.45151 2.64674 2.52576 0.005933 0.007205 -0.042840
1.46876 2.72366 9.72716 -0.027786 -0.083766 -0.050031
4.02164 4.79926 6.28100 0.007695 -0.112759 -0.062891
3.43050 4.30321 13.93590 -0.018706 -0.027063 0.006979
4.47974 3.03892 4.31776 0.057708 -0.021432 -0.053854
4.31661 3.68215 11.26569 -0.493394 -0.686177 1.279572
2.11706 4.27240 4.55941 -0.073709 0.018729 -0.057584
1.87602 3.95661 12.04697 0.003113 -0.007710 0.013263
2.55190 0.71329 8.35220 0.038385 0.002056 -0.028443
1.46177 0.71806 14.92320 -0.027376 0.017307 0.015369
0.08341 1.43866 7.87971 -0.018389 0.029892 -0.043942
8.73474 2.26346 15.42195 0.000193 0.044386 0.036441
0.44175 5.09899 2.57529 0.004279 -0.002133 -0.020442
0.63773 5.16482 10.10864 -0.232158 0.114042 -0.333615
2.95125 7.26048 6.28911 -0.025508 0.084860 -0.071664
3.60534 6.70458 13.10732 0.003370 -0.029184 -0.006522
1.56248 7.45987 2.50371 0.001927 -0.013308 -0.035251
1.35048 7.61258 9.66019 -0.023263 0.091606 0.081632
4.05657 9.69745 6.29069 0.016264 -0.063647 -0.046288
3.63636 9.20524 13.86117 -0.015483 0.025475 0.054775
4.59099 7.91576 4.35308 0.064079 0.008383 -0.047553
4.23281 8.50859 11.33557 0.386497 0.267172 -0.506253
2.22236 9.13945 4.50719 -0.071089 0.020929 -0.059711
1.76096 8.47064 12.18234 0.021536 0.023963 -0.005516
2.64685 5.65476 8.40204 0.017184 0.021490 -0.053605
0.22681 6.28753 7.66557 0.010118 0.046680 -0.052196
9.03817 5.29593 15.89033 -0.060549 0.053403 -0.000972
5.38392 9.65427 2.45359 0.028678 -0.018807 -0.030445
5.55520 0.81078 10.34841 0.079950 -0.034766 0.235937
7.91224 1.92803 6.01403 -0.023431 0.065795 -0.031504
7.60350 1.96378 13.03864 0.010819 0.055387 -0.010410
6.28554 2.33641 2.54176 -0.006701 -0.006182 -0.034842
6.36658 3.19261 9.61539 0.061693 -0.049455 0.198143
8.51294 4.36385 6.64820 -0.005048 -0.108427 -0.090346
8.92792 4.19269 13.73443 -0.022422 0.015929 -0.027485
9.44878 3.23774 4.36018 0.094204 -0.016332 -0.079002
9.16950 3.21020 11.41731 1.086435 -0.312511 -1.715587
6.92645 3.97821 4.56292 -0.071824 0.021879 -0.053412
6.82928 4.26352 12.05654 -0.004103 -0.001445 0.002523
7.34095 0.97883 8.43504 -0.096325 0.032233 0.061570
6.48397 1.02309 15.30251 -0.042270 0.040533 -0.028491
4.89956 1.84076 7.92183 0.035744 0.016029 0.049467
3.81549 1.47336 15.53417 0.017566 0.012332 -0.007083
5.34721 4.79373 2.48188 0.013981 0.009370 -0.049110
5.67529 5.67096 10.26805 -0.191306 0.022389 -0.321872
7.99725 6.80777 5.89551 -0.018098 0.076163 -0.071282
8.02202 7.01077 13.76196 0.022412 -0.004416 0.016910
6.32564 7.19929 2.52386 0.009610 0.001219 -0.032129
6.26555 8.12359 9.63228 -0.017803 0.111997 -0.065128
8.61515 9.23336 6.60173 0.006957 -0.074985 -0.063099
8.57814 9.53965 13.93285 0.080657 0.024520 -0.015664
9.54610 8.16156 4.28925 0.094761 -0.005214 -0.075347
9.07397 8.10290 11.39116 -0.991740 0.240665 2.058479
7.02883 8.89158 4.49465 -0.086060 0.052835 -0.078798
6.69978 8.85025 12.16864 0.064617 -0.006064 0.030945
7.51065 6.08997 8.43386 0.006952 -0.017855 -0.035510
6.49891 5.66932 15.58309 0.059890 0.063066 -0.012535
5.01577 6.66898 7.83504 -0.037652 0.013063 -0.087380
3.91535 5.99308 15.74109 -0.127950 0.381766 0.599591
5.41195 3.36023 16.38277 0.011270 0.027477 -0.000140
5.27082 2.70768 13.73423 0.010087 -0.027393 0.031799
8.14400 7.65173 16.39649 -0.009684 -0.012609 0.007822
1.17462 3.58881 15.74944 0.004745 -0.018365 0.008278
1.52588 6.32406 14.58423 -0.004365 -0.005639 -0.014079
7.19873 4.40988 17.88800 0.214746 -0.077163 0.105895
4.91310 5.61419 17.92656 0.062466 -0.002578 0.174570
0.95210 1.12076 2.52247 -0.001014 -0.003737 0.005249
1.89314 2.93082 1.70904 0.006695 -0.012039 0.018665
0.88183 5.99330 2.57623 -0.000601 -0.007663 0.010646
1.99364 7.70856 1.66965 0.000987 -0.009634 0.034199
5.71907 0.84666 2.54068 0.000899 -0.013114 -0.012453
6.66177 2.60193 1.68657 0.001490 -0.006236 0.023614
5.72170 5.71592 2.54705 0.005254 -0.006528 0.008090
6.71525 7.45201 1.67072 0.007603 -0.012512 0.030602
5.95949 2.25962 13.19075 -0.006632 0.049409 0.018115
0.78321 0.16190 14.49449 -0.038316 -0.022930 -0.020619
7.51995 8.39444 16.32454 0.044658 0.019129 0.032021
1.43203 2.64395 15.77945 0.033963 0.005430 0.007968
1.05675 6.02004 15.38521 -0.039514 0.019139 -0.030219
7.91670 5.05702 17.97044 0.108355 -0.015300 -0.008163
5.24620 5.56866 18.84303 -0.032664 -0.043816 -0.189690
3.59876 6.47781 16.53136 0.147321 -0.262852 -0.454053
-----------------------------------------------------------------------------------
total drift: 0.033816 -0.033994 0.080279
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5073359819 eV
energy without entropy= -846.6579795219 energy(sigma->0) = -846.55755050
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.984 0.501 2.116
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.532 2.154
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.475 2.014
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.996 0.511 2.139
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.124
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.530 2.160
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.949 0.473 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.636 1.032 0.557 2.225
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.932 0.457 2.007
25 0.629 0.983 0.501 2.112
26 0.615 0.967 0.503 2.086
27 0.617 0.981 0.519 2.116
28 0.597 0.882 0.424 1.903
29 0.622 0.954 0.472 2.048
30 0.623 0.968 0.489 2.080
31 0.618 0.942 0.466 2.026
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.973 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.238 2.999 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.239 3.005 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.993 0.006 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.984 0.007 4.232
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.952 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.237
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.951 0.006 4.198
77 1.231 3.006 0.005 4.241
78 1.242 2.972 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.962 0.004 4.194
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.953 0.005 4.197
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.971 0.006 4.217
93 1.230 3.008 0.005 4.243
94 1.240 2.981 0.010 4.230
95 1.228 3.001 0.004 4.233
96 1.247 2.975 0.011 4.232
97 1.244 2.952 0.011 4.207
98 1.246 2.956 0.011 4.214
99 1.245 2.960 0.010 4.215
100 1.244 2.956 0.011 4.211
101 1.247 2.944 0.011 4.203
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.153 0.006 0.000 0.159
117 0.148 0.006 0.000 0.154
--------------------------------------------------
tot 108.13 239.30 16.11 363.54
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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): 1095.735
User time (sec): 886.392
System time (sec): 209.342
Elapsed time (sec): 1096.294
Maximum memory used (kb): 950280.
Average memory used (kb): N/A
Minor page faults: 338317
Major page faults: 0
Voluntary context switches: 24977