iterations/neb0_image08_iter73_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 23:43:12
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.123 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 1.62 45 1.63 78 1.64 35 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 0.538- 57 1.61 51 1.61 59 1.63 55 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 1.65 76 1.65 47 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 1.63 97 1.64 82 1.67 62 1.68
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 0.857 0.545- 90 1.64 82 1.66 88 1.70 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 1.65 76 1.68
31 0.611 0.495 0.721- 95 1.64 92 1.66 100 1.66 101 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 0.441 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 0.233 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 0.369 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 1.62 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 0.870 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 0.927 0.544 0.678- 29 1.67 24 1.68
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 1.65
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 0.391 0.152 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 0.720 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 1.70
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 0.583 0.665- 24 1.63 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.616 0.672- 117 0.96 10 1.62
95 0.555 0.345 0.699- 30 1.61 31 1.64
96 0.541 0.278 0.586- 110 0.98 30 1.65
97 0.836 0.786 0.700- 112 0.97 24 1.64
98 0.121 0.369 0.672- 113 0.98 29 1.62
99 0.156 0.649 0.622- 114 0.98 10 1.64
100 0.740 0.453 0.764- 115 0.97 31 1.66
101 0.504 0.575 0.765- 116 0.97 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 0.611 0.232 0.563- 96 0.98
111 0.080 0.017 0.619- 45 0.98
112 0.772 0.862 0.697- 97 0.97
113 0.147 0.272 0.674- 98 0.98
114 0.108 0.618 0.657- 99 0.98
115 0.813 0.519 0.767- 100 0.97
116 0.539 0.571 0.804- 101 0.97
117 0.369 0.663 0.705- 94 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.302655850 0.089578190 0.609273340
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341475880 0.349388070 0.536838850
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.314651790 0.597278580 0.613361260
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339515730 0.842303810 0.538490060
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.810065440 0.124329990 0.617755880
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832712970 0.354213770 0.536244650
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813422250 0.660004340 0.654095780
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834649620 0.856818510 0.545491910
0.963682360 0.389787630 0.650762660
0.539960980 0.223485990 0.653149890
0.610605320 0.494860760 0.721174180
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.303949970 0.187955520 0.552330600
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.351677500 0.441334090 0.594892670
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192541470 0.405907400 0.514236590
0.261885800 0.073200270 0.356510000
0.149815140 0.073625350 0.636967330
0.008559350 0.147641230 0.336342060
0.896226700 0.232606070 0.658356040
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.369358130 0.687830230 0.559322920
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373151980 0.944523240 0.591762090
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.180729100 0.869827980 0.520037810
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.927396790 0.543740040 0.678286220
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.780079160 0.201861670 0.556620610
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916030230 0.430435640 0.586248570
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700828340 0.437585160 0.514621450
0.753356380 0.100451130 0.360046030
0.665164160 0.105350940 0.653238900
0.502812360 0.188906410 0.338139770
0.391135330 0.151594200 0.663038250
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823288590 0.719573070 0.587399780
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.880326290 0.979092990 0.594769620
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687520070 0.908247790 0.519378900
0.770772090 0.624976230 0.359995680
0.667080910 0.582572770 0.665409040
0.514737690 0.684396840 0.334435130
0.401502510 0.615565270 0.671917160
0.555286660 0.345076750 0.699320790
0.540588600 0.278108960 0.586274620
0.836249220 0.785572710 0.699970330
0.120533380 0.368564450 0.672293880
0.156348910 0.648967770 0.622439490
0.739704850 0.452747270 0.763720870
0.504228070 0.575382500 0.765236080
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
0.611378040 0.232320140 0.563129190
0.080056700 0.016525420 0.618687060
0.772326720 0.861851010 0.697078360
0.147187330 0.271735530 0.673585190
0.108140540 0.617981010 0.656662260
0.813114590 0.519463670 0.766911600
0.538523210 0.571278380 0.803998380
0.369361650 0.663218370 0.705111210
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
0.30265585 0.08957819 0.60927334
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34147588 0.34938807 0.53683885
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31465179 0.59727858 0.61336126
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33951573 0.84230381 0.53849006
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81006544 0.12432999 0.61775588
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83271297 0.35421377 0.53624465
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81342225 0.66000434 0.65409578
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83464962 0.85681851 0.54549191
0.96368236 0.38978763 0.65076266
0.53996098 0.22348599 0.65314989
0.61060532 0.49486076 0.72117418
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30394997 0.18795552 0.55233060
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35167750 0.44133409 0.59489267
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19254147 0.40590740 0.51423659
0.26188580 0.07320027 0.35651000
0.14981514 0.07362535 0.63696733
0.00855935 0.14764123 0.33634206
0.89622670 0.23260607 0.65835604
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.36935813 0.68783023 0.55932292
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37315198 0.94452324 0.59176209
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18072910 0.86982798 0.52003781
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92739679 0.54374004 0.67828622
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78007916 0.20186167 0.55662061
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91603023 0.43043564 0.58624857
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70082834 0.43758516 0.51462145
0.75335638 0.10045113 0.36004603
0.66516416 0.10535094 0.65323890
0.50281236 0.18890641 0.33813977
0.39113533 0.15159420 0.66303825
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82328859 0.71957307 0.58739978
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88032629 0.97909299 0.59476962
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68752007 0.90824779 0.51937890
0.77077209 0.62497623 0.35999568
0.66708091 0.58257277 0.66540904
0.51473769 0.68439684 0.33443513
0.40150251 0.61556527 0.67191716
0.55528666 0.34507675 0.69932079
0.54058860 0.27810896 0.58627462
0.83624922 0.78557271 0.69997033
0.12053338 0.36856445 0.67229388
0.15634891 0.64896777 0.62243949
0.73970485 0.45274727 0.76372087
0.50422807 0.57538250 0.76523608
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
0.61137804 0.23232014 0.56312919
0.08005670 0.01652542 0.61868706
0.77232672 0.86185101 0.69707836
0.14718733 0.27173553 0.67358519
0.10814054 0.61798101 0.65666226
0.81311459 0.51946367 0.76691160
0.53852321 0.57127838 0.80399838
0.36936165 0.66321837 0.70511121
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.94917545 0.87287855 14.27386084
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32745025 3.40454916 12.57688879
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.06606773 5.82007361 14.36963132
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.30834992 8.20767786 12.61557281
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.89353687 1.21151121 14.47258707
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11422165 3.45157232 12.56296806
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92624670 6.43129349 15.32394662
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13309299 8.34911374 12.77960991
9.39042929 3.79821540 15.24585935
5.26155258 2.17771900 15.30178661
5.94993363 4.82208160 16.89543791
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96178577 1.83149873 12.93982455
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.42685810 4.30050060 13.93695511
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87618570 3.95529160 12.04737027
2.55189904 0.71328685 8.35220220
1.45984667 0.71742897 14.92266678
0.08340505 1.43866339 7.87971415
8.73311976 2.26658798 15.42375463
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.59914381 6.70243787 13.10363839
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63611230 9.20373670 13.86361288
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76108218 8.47588218 12.18327940
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.03685109 5.29837695 15.89067251
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.60134096 1.96700471 13.04032953
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92609169 4.19430262 13.73444390
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82909561 4.26396983 12.05638665
7.34094564 0.97882796 8.43504318
6.48157243 1.02657327 15.30387191
4.89956454 1.84076451 7.92183033
3.81134782 1.47718239 15.53344795
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02238747 7.01175026 13.76141408
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.57818107 9.54059540 13.93407233
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.69941557 8.85025711 12.16784267
7.51064989 6.08996838 8.43386359
6.50024985 5.67677549 15.58899006
5.01576877 6.66898182 7.83503921
3.91236894 5.99826497 15.74146021
5.41089091 3.36253828 16.38346369
5.26766831 2.70998270 13.73505419
8.14868000 7.65487187 16.39868090
1.17451583 3.59140994 15.75028589
1.52351381 6.32374962 14.58231319
7.20792076 4.41171428 17.89220815
4.91335967 5.60671120 17.92770601
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
5.95746326 2.26380179 13.19281046
0.78009810 0.16102898 14.49440246
7.52579870 8.39815203 16.33092875
1.43424044 2.64787796 15.78053828
1.05375603 6.02180472 15.38407330
7.92324876 5.06182023 17.96695955
5.24754249 5.56671934 18.83581677
3.59917811 6.46261203 16.51911979
--------------------------------------------------------------------------------------------------------
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 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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 1348
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) : 0.4237164E+04 (-0.2386403E+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 = 46085.37634721
-Hartree energ DENC = -76190.33004871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.00436599
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00849411
eigenvalues EBANDS = -1930.93773880
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.16434800 eV
energy without entropy = 4237.17284210 energy(sigma->0) = 4237.16717936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.4667255E+04 (-0.4568680E+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 = 46085.37634721
-Hartree energ DENC = -76190.33004871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.00436599
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01151425
eigenvalues EBANDS = -6598.21315452
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.09105937 eV
energy without entropy = -430.10257362 energy(sigma->0) = -430.09489745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129512E+03 (-0.5108062E+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 = 46085.37634721
-Hartree energ DENC = -76190.33004871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.00436599
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18166145
eigenvalues EBANDS = -7111.33446870
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.04222635 eV
energy without entropy = -943.22388780 energy(sigma->0) = -943.10278016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1216731E+02 (-0.1212252E+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 = 46085.37634721
-Hartree energ DENC = -76190.33004871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.00436599
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18523277
eigenvalues EBANDS = -7123.50535259
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.20953892 eV
energy without entropy = -955.39477169 energy(sigma->0) = -955.27128318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3986243E+00 (-0.3980910E+00)
number of electron 560.0000445 magnetization
augmentation part 51.8910124 magnetization
Broyden mixing:
rms(total) = 0.81256E+01 rms(broyden)= 0.81200E+01
rms(prec ) = 0.84382E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.37634721
-Hartree energ DENC = -76190.33004871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.00436599
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18502016
eigenvalues EBANDS = -7123.90376433
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.60816327 eV
energy without entropy = -955.79318343 energy(sigma->0) = -955.66983665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1080340E+03 (-0.4717038E+02)
number of electron 560.0000375 magnetization
augmentation part 42.2520713 magnetization
Broyden mixing:
rms(total) = 0.37630E+01 rms(broyden)= 0.37606E+01
rms(prec ) = 0.37965E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
1.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.37634721
-Hartree energ DENC = -77515.04095869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.87147566
PAW double counting = 45899.64430986 -45503.02000688
entropy T*S EENTRO = 0.06280938
eigenvalues EBANDS = -5751.18534693
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.57419939 eV
energy without entropy = -847.63700877 energy(sigma->0) = -847.59513585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5763053E+00 (-0.1479387E+01)
number of electron 560.0000375 magnetization
augmentation part 41.5659098 magnetization
Broyden mixing:
rms(total) = 0.14769E+01 rms(broyden)= 0.14767E+01
rms(prec ) = 0.15065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2850
1.2850 1.2850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.37634721
-Hartree energ DENC = -77733.43056226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.03347909
PAW double counting = 65511.12238519 -65114.18226394
entropy T*S EENTRO = 0.09434116
eigenvalues EBANDS = -5543.72879151
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99789406 eV
energy without entropy = -847.09223523 energy(sigma->0) = -847.02934112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3316730E+00 (-0.1639121E+00)
number of electron 560.0000378 magnetization
augmentation part 41.7883903 magnetization
Broyden mixing:
rms(total) = 0.60406E+00 rms(broyden)= 0.60398E+00
rms(prec ) = 0.62392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4942
1.0762 1.0762 2.3301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.37634721
-Hartree energ DENC = -77846.18137315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.07798652
PAW double counting = 75862.50464506 -75465.58772771
entropy T*S EENTRO = 0.03857203
eigenvalues EBANDS = -5434.61184206
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66622111 eV
energy without entropy = -846.70479314 energy(sigma->0) = -846.67907845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.6553186E-01 (-0.7891568E-01)
number of electron 560.0000375 magnetization
augmentation part 41.7071593 magnetization
Broyden mixing:
rms(total) = 0.15371E+00 rms(broyden)= 0.15344E+00
rms(prec ) = 0.16850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3723
2.4817 1.1213 1.1213 0.7650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.37634721
-Hartree energ DENC = -77971.52984572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.27961214
PAW double counting = 82770.44091993 -82374.09010668
entropy T*S EENTRO = 0.04112794
eigenvalues EBANDS = -5313.83591507
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60068925 eV
energy without entropy = -846.64181719 energy(sigma->0) = -846.61439856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) : 0.4829869E-01 (-0.1599759E-01)
number of electron 560.0000376 magnetization
augmentation part 41.6784622 magnetization
Broyden mixing:
rms(total) = 0.13093E+00 rms(broyden)= 0.13059E+00
rms(prec ) = 0.14909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2266
2.4944 1.1367 1.1367 0.6826 0.6826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.37634721
-Hartree energ DENC = -77998.78903802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20809173
PAW double counting = 83200.98827547 -82804.65174497
entropy T*S EENTRO = 0.10205110
eigenvalues EBANDS = -5287.50354408
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55239056 eV
energy without entropy = -846.65444166 energy(sigma->0) = -846.58640759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) : 0.3390888E-01 (-0.1071311E-01)
number of electron 560.0000376 magnetization
augmentation part 41.6801724 magnetization
Broyden mixing:
rms(total) = 0.93164E-01 rms(broyden)= 0.92826E-01
rms(prec ) = 0.10520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1655
2.5379 1.2332 1.0948 0.8402 0.8402 0.4469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.37634721
-Hartree energ DENC = -78003.19573908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31530460
PAW double counting = 83074.49774643 -82678.12303422
entropy T*S EENTRO = 0.13207480
eigenvalues EBANDS = -5283.23835241
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51848168 eV
energy without entropy = -846.65055648 energy(sigma->0) = -846.56250661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) : 0.3229520E-02 (-0.1173672E-01)
number of electron 560.0000376 magnetization
augmentation part 41.6782561 magnetization
Broyden mixing:
rms(total) = 0.79878E-01 rms(broyden)= 0.79460E-01
rms(prec ) = 0.95747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1156
2.5354 1.5021 0.9905 0.9344 0.7437 0.7437 0.3598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.37634721
-Hartree energ DENC = -78014.78063598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51256826
PAW double counting = 82990.10509514 -82593.68865396
entropy T*S EENTRO = 0.13223698
eigenvalues EBANDS = -5271.88938082
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51525216 eV
energy without entropy = -846.64748914 energy(sigma->0) = -846.55933116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3777
total energy-change (2. order) : 0.4722121E-02 (-0.4705991E-02)
number of electron 560.0000375 magnetization
augmentation part 41.6770653 magnetization
Broyden mixing:
rms(total) = 0.63713E-01 rms(broyden)= 0.63325E-01
rms(prec ) = 0.76032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0508
2.5576 1.4150 1.0618 0.9190 0.9190 0.6095 0.6095 0.3147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.37634721
-Hartree energ DENC = -78024.99758253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61246091
PAW double counting = 82814.45479382 -82418.00352253
entropy T*S EENTRO = 0.13818928
eigenvalues EBANDS = -5261.80838720
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51053004 eV
energy without entropy = -846.64871932 energy(sigma->0) = -846.55659314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3795
total energy-change (2. order) : 0.4205337E-02 (-0.3829253E-02)
number of electron 560.0000375 magnetization
augmentation part 41.6759316 magnetization
Broyden mixing:
rms(total) = 0.45695E-01 rms(broyden)= 0.45414E-01
rms(prec ) = 0.60006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0881
2.5354 2.2716 1.0242 1.0242 0.7767 0.7767 0.5386 0.5386 0.3069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.37634721
-Hartree energ DENC = -78030.80329608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66280618
PAW double counting = 82777.25087447 -82380.78357159
entropy T*S EENTRO = 0.14045806
eigenvalues EBANDS = -5256.06711395
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50632470 eV
energy without entropy = -846.64678277 energy(sigma->0) = -846.55314406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) : 0.1336547E-02 (-0.4139384E-02)
number of electron 560.0000376 magnetization
augmentation part 41.6759461 magnetization
Broyden mixing:
rms(total) = 0.57419E-01 rms(broyden)= 0.56873E-01
rms(prec ) = 0.73231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0453
2.5187 2.3069 1.0129 1.0129 0.9528 0.9528 0.5204 0.5204 0.4001 0.2554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.37634721
-Hartree energ DENC = -78044.34696455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77783233
PAW double counting = 82507.72349716 -82111.19255429
entropy T*S EENTRO = 0.14317023
eigenvalues EBANDS = -5242.70348724
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50498816 eV
energy without entropy = -846.64815839 energy(sigma->0) = -846.55271157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.5220959E-02 (-0.1548832E-02)
number of electron 560.0000375 magnetization
augmentation part 41.6758796 magnetization
Broyden mixing:
rms(total) = 0.20281E-01 rms(broyden)= 0.20123E-01
rms(prec ) = 0.29633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0827
2.5251 2.5251 1.1481 1.1481 1.0651 1.0651 0.7170 0.5195 0.5195 0.4045
0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.37634721
-Hartree energ DENC = -78051.98870850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80732644
PAW double counting = 82471.64690817 -82075.10195265
entropy T*S EENTRO = 0.14525899
eigenvalues EBANDS = -5235.10211785
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49976720 eV
energy without entropy = -846.64502619 energy(sigma->0) = -846.54818686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1149967E-02 (-0.4887988E-03)
number of electron 560.0000376 magnetization
augmentation part 41.6769886 magnetization
Broyden mixing:
rms(total) = 0.10668E-01 rms(broyden)= 0.10513E-01
rms(prec ) = 0.16868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0879
2.6780 2.5807 1.1375 1.1375 1.1441 1.1441 0.7844 0.7386 0.5178 0.5178
0.4036 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.37634721
-Hartree energ DENC = -78063.74493756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85475088
PAW double counting = 82433.38939544 -82036.82426553
entropy T*S EENTRO = 0.14619202
eigenvalues EBANDS = -5223.41557061
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50091717 eV
energy without entropy = -846.64710919 energy(sigma->0) = -846.54964784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.1943410E-02 (-0.1855682E-03)
number of electron 560.0000376 magnetization
augmentation part 41.6767693 magnetization
Broyden mixing:
rms(total) = 0.10243E-01 rms(broyden)= 0.10218E-01
rms(prec ) = 0.14798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1270
3.0615 2.5961 1.2352 1.2352 1.3032 1.1375 0.8554 0.8554 0.6673 0.5131
0.5131 0.4066 0.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.37634721
-Hartree energ DENC = -78071.45628800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88876771
PAW double counting = 82429.49058432 -82032.91942447
entropy T*S EENTRO = 0.14736677
eigenvalues EBANDS = -5215.74738511
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50286058 eV
energy without entropy = -846.65022735 energy(sigma->0) = -846.55198283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3270819E-02 (-0.1330168E-03)
number of electron 560.0000376 magnetization
augmentation part 41.6759239 magnetization
Broyden mixing:
rms(total) = 0.71868E-02 rms(broyden)= 0.71552E-02
rms(prec ) = 0.10103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1938
3.8506 2.6155 2.0397 1.0491 1.0491 1.0424 1.0365 1.0365 0.6431 0.6431
0.5159 0.5159 0.4046 0.2708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.37634721
-Hartree energ DENC = -78080.38241035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92176608
PAW double counting = 82435.52906608 -82038.95430137
entropy T*S EENTRO = 0.14872271
eigenvalues EBANDS = -5206.86249276
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50613139 eV
energy without entropy = -846.65485411 energy(sigma->0) = -846.55570563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3218947E-02 (-0.8667168E-04)
number of electron 560.0000375 magnetization
augmentation part 41.6752476 magnetization
Broyden mixing:
rms(total) = 0.59602E-02 rms(broyden)= 0.59154E-02
rms(prec ) = 0.74414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2176
4.1832 2.5733 2.4287 1.1611 1.1611 1.0472 1.0472 0.7932 0.7932 0.8134
0.5107 0.5107 0.5659 0.4039 0.2708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.37634721
-Hartree energ DENC = -78086.94434723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93961948
PAW double counting = 82460.86629059 -82064.29320363
entropy T*S EENTRO = 0.14924861
eigenvalues EBANDS = -5200.32047636
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50935034 eV
energy without entropy = -846.65859895 energy(sigma->0) = -846.55909988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1787729E-02 (-0.3678181E-04)
number of electron 560.0000375 magnetization
augmentation part 41.6753152 magnetization
Broyden mixing:
rms(total) = 0.60295E-02 rms(broyden)= 0.60180E-02
rms(prec ) = 0.74635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2154
4.4058 2.5900 2.3859 1.2466 1.2466 1.1090 1.0370 1.0370 0.7731 0.7731
0.5149 0.5149 0.5684 0.5684 0.4042 0.2708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.37634721
-Hartree energ DENC = -78089.62436096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94273660
PAW double counting = 82482.73616606 -82086.16630501
entropy T*S EENTRO = 0.14924281
eigenvalues EBANDS = -5197.64213577
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51113807 eV
energy without entropy = -846.66038088 energy(sigma->0) = -846.56088567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1009962E-02 (-0.1489192E-04)
number of electron 560.0000375 magnetization
augmentation part 41.6751342 magnetization
Broyden mixing:
rms(total) = 0.20250E-02 rms(broyden)= 0.19813E-02
rms(prec ) = 0.27270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3093
5.7061 2.6333 2.5191 1.5148 1.1591 1.1591 1.0497 1.0497 1.0277 0.7421
0.7421 0.6899 0.5128 0.5128 0.5643 0.4043 0.2708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.37634721
-Hartree energ DENC = -78091.00556911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94340615
PAW double counting = 82483.49560189 -82086.92661265
entropy T*S EENTRO = 0.14944466
eigenvalues EBANDS = -5196.26193718
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51214803 eV
energy without entropy = -846.66159269 energy(sigma->0) = -846.56196292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2877
total energy-change (2. order) :-0.1024781E-02 (-0.1256354E-04)
number of electron 560.0000375 magnetization
augmentation part 41.6752114 magnetization
Broyden mixing:
rms(total) = 0.28341E-02 rms(broyden)= 0.28216E-02
rms(prec ) = 0.33330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3547
6.5114 2.7434 2.5248 1.8762 1.2361 1.2361 1.0810 0.9261 0.9261 0.9013
0.7197 0.7197 0.7384 0.5128 0.5128 0.5444 0.4043 0.2708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.37634721
-Hartree energ DENC = -78092.47049728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94272258
PAW double counting = 82488.12001991 -82091.55244075
entropy T*S EENTRO = 0.14921017
eigenvalues EBANDS = -5194.79570565
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51317281 eV
energy without entropy = -846.66238299 energy(sigma->0) = -846.56290954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2229
total energy-change (2. order) :-0.3601343E-03 (-0.8253489E-05)
number of electron 560.0000375 magnetization
augmentation part 41.6751366 magnetization
Broyden mixing:
rms(total) = 0.14447E-02 rms(broyden)= 0.14282E-02
rms(prec ) = 0.16872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3665
6.9282 2.9098 2.5284 1.7123 1.7123 1.1400 1.1400 1.0171 1.0171 0.7254
0.7254 0.8507 0.5134 0.5134 0.7083 0.2708 0.4043 0.5997 0.5469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.37634721
-Hartree energ DENC = -78092.99246281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94261172
PAW double counting = 82488.23317966 -82091.66633141
entropy T*S EENTRO = 0.14926949
eigenvalues EBANDS = -5194.27331781
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51353295 eV
energy without entropy = -846.66280243 energy(sigma->0) = -846.56328944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2274
total energy-change (2. order) :-0.2002363E-03 (-0.2470275E-05)
number of electron 560.0000375 magnetization
augmentation part 41.6751553 magnetization
Broyden mixing:
rms(total) = 0.16727E-02 rms(broyden)= 0.16629E-02
rms(prec ) = 0.19478E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3728
7.0708 3.0322 2.5509 2.0915 1.5105 1.0768 1.0768 1.1087 1.1087 0.8023
0.8023 0.8482 0.8482 0.5132 0.5132 0.6482 0.6482 0.2708 0.4044 0.5297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.37634721
-Hartree energ DENC = -78093.17664168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94175269
PAW double counting = 82488.18710996 -82091.62056604
entropy T*S EENTRO = 0.14922663
eigenvalues EBANDS = -5194.08813295
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51373318 eV
energy without entropy = -846.66295982 energy(sigma->0) = -846.56347540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.9876198E-04 (-0.2089586E-05)
number of electron 560.0000375 magnetization
augmentation part 41.6751952 magnetization
Broyden mixing:
rms(total) = 0.48067E-03 rms(broyden)= 0.46422E-03
rms(prec ) = 0.56883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3899
7.2748 3.1571 2.4882 2.1210 2.1210 1.1769 1.1769 1.0772 1.0772 0.9085
0.9085 0.7735 0.7735 0.5133 0.5133 0.6349 0.6349 0.6504 0.2708 0.4044
0.5310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.37634721
-Hartree energ DENC = -78093.19965718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94165070
PAW double counting = 82486.74973927 -82090.18296301
entropy T*S EENTRO = 0.14914777
eigenvalues EBANDS = -5194.06526770
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51383195 eV
energy without entropy = -846.66297972 energy(sigma->0) = -846.56354787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.5836999E-04 (-0.5786860E-06)
number of electron 560.0000375 magnetization
augmentation part 41.6751856 magnetization
Broyden mixing:
rms(total) = 0.56278E-03 rms(broyden)= 0.56132E-03
rms(prec ) = 0.64533E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4083
7.4939 3.2933 2.6845 2.6845 1.8646 1.1591 1.1297 1.1297 1.0511 1.0511
0.7917 0.7917 0.8790 0.7563 0.7563 0.5132 0.5132 0.2708 0.6188 0.6188
0.4044 0.5265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.37634721
-Hartree energ DENC = -78093.23089493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94172771
PAW double counting = 82485.90224818 -82089.33533077
entropy T*S EENTRO = 0.14911183
eigenvalues EBANDS = -5194.03427054
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51389032 eV
energy without entropy = -846.66300215 energy(sigma->0) = -846.56359426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3105532E-04 (-0.2402228E-06)
number of electron 560.0000375 magnetization
augmentation part 41.6751787 magnetization
Broyden mixing:
rms(total) = 0.39969E-03 rms(broyden)= 0.39825E-03
rms(prec ) = 0.46518E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4392
7.7875 3.9284 2.6274 2.6274 1.8805 1.4433 1.0652 1.0652 1.1348 1.1348
0.8284 0.8284 0.8438 0.8438 0.8407 0.2708 0.5132 0.5132 0.4044 0.7065
0.6470 0.6470 0.5192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.37634721
-Hartree energ DENC = -78093.24876003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94203366
PAW double counting = 82484.94012848 -82088.37303281
entropy T*S EENTRO = 0.14909092
eigenvalues EBANDS = -5194.01689979
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51392137 eV
energy without entropy = -846.66301230 energy(sigma->0) = -846.56361835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1389245E-04 (-0.1764033E-06)
number of electron 560.0000375 magnetization
augmentation part 41.6751717 magnetization
Broyden mixing:
rms(total) = 0.12320E-03 rms(broyden)= 0.12058E-03
rms(prec ) = 0.14541E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4644
7.9795 4.1599 2.7986 2.6187 1.9823 1.7328 1.1290 1.1290 1.1609 1.1609
0.9516 0.9516 0.8384 0.8384 0.7896 0.7896 0.2708 0.5132 0.5132 0.6551
0.6286 0.6286 0.4044 0.5211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.37634721
-Hartree energ DENC = -78093.24995299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94198386
PAW double counting = 82485.18339781 -82088.61633569
entropy T*S EENTRO = 0.14905638
eigenvalues EBANDS = -5194.01560283
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51393526 eV
energy without entropy = -846.66299164 energy(sigma->0) = -846.56362072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.5095011E-05 (-0.1098010E-06)
number of electron 560.0000375 magnetization
augmentation part 41.6751717 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.37634721
-Hartree energ DENC = -78093.24736337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94202565
PAW double counting = 82485.24330418 -82088.67618846
entropy T*S EENTRO = 0.14903167
eigenvalues EBANDS = -5194.01826824
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51394036 eV
energy without entropy = -846.66297203 energy(sigma->0) = -846.56361758
--------------------------------------------------------------------------------------------------------
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 -90.1007 2 -90.1183 3 -90.1468 4 -89.9207 5 -89.9587
6 -90.1093 7 -90.2581 8 -90.0530 9 -90.0697 10 -89.6240
11 -89.9206 12 -90.2260 13 -90.1069 14 -90.0341 15 -90.2293
16 -90.0787 17 -90.9821 18 -89.9243 19 -90.2003 20 -90.0761
21 -90.2625 22 -90.0175 23 -90.0001 24 -90.5169 25 -89.9255
26 -90.3418 27 -90.0882 28 -91.1014 29 -90.6196 30 -90.4580
31 -90.1740 32 -75.4745 33 -76.0849 34 -75.9920 35 -76.0155
36 -76.4675 37 -75.9591 38 -75.9845 39 -75.6284 40 -75.9892
41 -76.1457 42 -76.0098 43 -75.7298 44 -75.9815 45 -76.2284
46 -75.9579 47 -76.4988 48 -75.4569 49 -75.9392 50 -75.9452
51 -75.8654 52 -76.4545 53 -76.0807 54 -76.0031 55 -76.1190
56 -75.9961 57 -76.1131 58 -76.0059 59 -76.1684 60 -75.9443
61 -75.9120 62 -76.3242 63 -75.4631 64 -76.2726 65 -75.9520
66 -76.7165 67 -76.4995 68 -76.2128 69 -75.9488 70 -76.3877
71 -76.0078 72 -76.2034 73 -76.0014 74 -76.3429 75 -76.0226
76 -76.5163 77 -76.0723 78 -76.2010 79 -75.4606 80 -75.8843
81 -75.9315 82 -76.3467 83 -76.5050 84 -75.9956 85 -75.9830
86 -76.7220 87 -76.0181 88 -76.3321 89 -76.0142 90 -76.2617
91 -75.9507 92 -75.9675 93 -75.9660 94 -75.7944 95 -76.2570
96 -76.2870 97 -76.1531 98 -76.1650 99 -75.7237 100 -75.7180
101 -76.0106 102 -38.9537 103 -40.6972 104 -38.9670 105 -40.6770
106 -38.9357 107 -40.7230 108 -38.9537 109 -40.7305 110 -40.2402
111 -40.2178 112 -40.4324 113 -40.0495 114 -39.8237 115 -40.0760
116 -40.3153 117 -40.1375
E-fermi : -2.3059 XC(G=0): -6.1299 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2008 2.00000
2 -21.6894 2.00000
3 -21.6311 2.00000
4 -21.5282 2.00000
5 -21.4928 2.00000
6 -21.3844 2.00000
7 -21.3769 2.00000
8 -21.3466 2.00000
9 -21.3143 2.00000
10 -21.2822 2.00000
11 -21.2726 2.00000
12 -21.2553 2.00000
13 -21.1846 2.00000
14 -21.1075 2.00000
15 -21.0270 2.00000
16 -20.9673 2.00000
17 -20.9303 2.00000
18 -20.9188 2.00000
19 -20.8361 2.00000
20 -20.8210 2.00000
21 -20.7750 2.00000
22 -20.7677 2.00000
23 -20.7487 2.00000
24 -20.6978 2.00000
25 -20.5969 2.00000
26 -20.5214 2.00000
27 -20.4535 2.00000
28 -20.4129 2.00000
29 -20.3523 2.00000
30 -20.3309 2.00000
31 -20.3088 2.00000
32 -20.2799 2.00000
33 -20.2478 2.00000
34 -20.1885 2.00000
35 -20.1807 2.00000
36 -20.1170 2.00000
37 -20.0972 2.00000
38 -20.0782 2.00000
39 -20.0548 2.00000
40 -20.0303 2.00000
41 -19.9999 2.00000
42 -19.9410 2.00000
43 -19.9307 2.00000
44 -19.9112 2.00000
45 -19.8837 2.00000
46 -19.8447 2.00000
47 -19.8295 2.00000
48 -19.8088 2.00000
49 -19.7817 2.00000
50 -19.7513 2.00000
51 -19.7385 2.00000
52 -19.7321 2.00000
53 -19.7094 2.00000
54 -19.6886 2.00000
55 -19.6717 2.00000
56 -19.6682 2.00000
57 -19.6635 2.00000
58 -19.6596 2.00000
59 -19.6398 2.00000
60 -19.6381 2.00000
61 -19.6328 2.00000
62 -19.6207 2.00000
63 -19.6177 2.00000
64 -19.6039 2.00000
65 -19.5859 2.00000
66 -19.5700 2.00000
67 -19.5600 2.00000
68 -19.5516 2.00000
69 -19.5454 2.00000
70 -19.4018 2.00000
71 -11.5366 2.00000
72 -11.1043 2.00000
73 -11.0156 2.00000
74 -10.7678 2.00000
75 -10.7667 2.00000
76 -10.7223 2.00000
77 -10.7035 2.00000
78 -10.6679 2.00000
79 -10.6269 2.00000
80 -10.5098 2.00000
81 -10.3375 2.00000
82 -9.9665 2.00000
83 -9.9508 2.00000
84 -9.8961 2.00000
85 -9.7818 2.00000
86 -9.7668 2.00000
87 -9.7497 2.00000
88 -9.6987 2.00000
89 -9.6869 2.00000
90 -9.5907 2.00000
91 -9.5604 2.00000
92 -9.2622 2.00000
93 -9.0115 2.00000
94 -8.8998 2.00000
95 -8.8671 2.00000
96 -8.7964 2.00000
97 -8.7416 2.00000
98 -8.7254 2.00000
99 -8.6326 2.00000
100 -8.6118 2.00000
101 -8.5645 2.00000
102 -8.5103 2.00000
103 -8.4271 2.00000
104 -8.3263 2.00000
105 -8.2952 2.00000
106 -8.2445 2.00000
107 -8.1576 2.00000
108 -8.1151 2.00000
109 -8.0250 2.00000
110 -8.0165 2.00000
111 -8.0110 2.00000
112 -7.9865 2.00000
113 -7.9072 2.00000
114 -7.8858 2.00000
115 -7.8780 2.00000
116 -7.8372 2.00000
117 -7.8193 2.00000
118 -7.8022 2.00000
119 -7.7564 2.00000
120 -7.7244 2.00000
121 -7.6975 2.00000
122 -7.6569 2.00000
123 -7.6532 2.00000
124 -7.6098 2.00000
125 -7.5659 2.00000
126 -7.5384 2.00000
127 -7.5161 2.00000
128 -7.4778 2.00000
129 -7.4584 2.00000
130 -7.4293 2.00000
131 -7.4086 2.00000
132 -7.4043 2.00000
133 -7.3473 2.00000
134 -7.3387 2.00000
135 -7.3324 2.00000
136 -7.2473 2.00000
137 -7.1992 2.00000
138 -7.1816 2.00000
139 -6.9748 2.00000
140 -6.8986 2.00000
141 -6.7273 2.00000
142 -6.3625 2.00000
143 -6.0438 2.00000
144 -5.8205 2.00000
145 -5.7377 2.00000
146 -5.6683 2.00000
147 -5.6599 2.00000
148 -5.5794 2.00000
149 -5.5027 2.00000
150 -5.4747 2.00000
151 -5.4318 2.00000
152 -5.4126 2.00000
153 -5.3836 2.00000
154 -5.3488 2.00000
155 -5.3325 2.00000
156 -5.2857 2.00000
157 -5.2767 2.00000
158 -5.2732 2.00000
159 -5.2447 2.00000
160 -5.2153 2.00000
161 -5.2058 2.00000
162 -5.1612 2.00000
163 -5.1384 2.00000
164 -5.1259 2.00000
165 -5.1066 2.00000
166 -5.0938 2.00000
167 -5.0439 2.00000
168 -4.9970 2.00000
169 -4.9606 2.00000
170 -4.9356 2.00000
171 -4.9181 2.00000
172 -4.9064 2.00000
173 -4.8850 2.00000
174 -4.8377 2.00000
175 -4.8264 2.00000
176 -4.8151 2.00000
177 -4.7872 2.00000
178 -4.7612 2.00000
179 -4.7122 2.00000
180 -4.6948 2.00000
181 -4.6740 2.00000
182 -4.6486 2.00000
183 -4.6416 2.00000
184 -4.6206 2.00000
185 -4.5851 2.00000
186 -4.5625 2.00000
187 -4.5537 2.00000
188 -4.5398 2.00000
189 -4.5336 2.00000
190 -4.5176 2.00000
191 -4.4966 2.00000
192 -4.4468 2.00000
193 -4.4309 2.00000
194 -4.4158 2.00000
195 -4.3987 2.00000
196 -4.3902 2.00000
197 -4.3457 2.00000
198 -4.3356 2.00000
199 -4.3256 2.00000
200 -4.2735 2.00000
201 -4.2466 2.00000
202 -4.2114 2.00000
203 -4.1885 2.00000
204 -4.1629 2.00000
205 -4.1457 2.00000
206 -4.1324 2.00000
207 -4.1134 2.00000
208 -4.0784 2.00000
209 -4.0709 2.00000
210 -4.0511 2.00000
211 -4.0447 2.00000
212 -4.0209 2.00000
213 -3.9758 2.00000
214 -3.9150 2.00000
215 -3.8904 2.00000
216 -3.8714 2.00000
217 -3.8520 2.00000
218 -3.8075 2.00000
219 -3.7904 2.00000
220 -3.7741 2.00000
221 -3.7599 2.00000
222 -3.7421 2.00000
223 -3.7222 2.00000
224 -3.6791 2.00000
225 -3.6624 2.00000
226 -3.6306 2.00000
227 -3.6204 2.00000
228 -3.6016 2.00000
229 -3.5829 2.00000
230 -3.5746 2.00000
231 -3.5595 2.00000
232 -3.5534 2.00000
233 -3.5391 2.00000
234 -3.4899 2.00000
235 -3.4837 2.00000
236 -3.4278 2.00000
237 -3.4173 2.00000
238 -3.4070 2.00000
239 -3.3882 2.00000
240 -3.3675 2.00000
241 -3.3621 2.00000
242 -3.3227 2.00000
243 -3.2967 2.00000
244 -3.2813 2.00000
245 -3.2539 2.00000
246 -3.2133 2.00000
247 -3.1867 2.00000
248 -3.1696 2.00000
249 -3.1591 2.00000
250 -3.1509 2.00000
251 -3.1260 2.00000
252 -3.1078 2.00000
253 -3.0811 2.00000
254 -3.0560 2.00000
255 -3.0298 2.00000
256 -3.0068 2.00001
257 -2.9954 2.00001
258 -2.9629 2.00003
259 -2.9610 2.00004
260 -2.9432 2.00006
261 -2.9398 2.00007
262 -2.9023 2.00021
263 -2.8831 2.00035
264 -2.8597 2.00064
265 -2.8534 2.00075
266 -2.8000 2.00264
267 -2.7519 2.00711
268 -2.7260 2.01140
269 -2.6997 2.01766
270 -2.6626 2.03017
271 -2.6561 2.03276
272 -2.5909 2.06163
273 -2.5492 2.07090
274 -2.5380 2.06952
275 -2.5030 2.04711
276 -2.4913 2.03158
277 -2.4587 1.96057
278 -2.4380 1.89045
279 -2.4078 1.75047
280 -2.3962 1.68475
281 2.6804 -0.00000
282 3.1134 0.00000
283 3.6592 0.00000
284 4.0520 0.00000
285 4.3714 0.00000
286 4.3937 0.00000
287 4.4897 0.00000
288 4.5807 0.00000
289 4.6601 0.00000
290 4.8542 0.00000
291 4.9668 0.00000
292 5.0727 0.00000
293 5.1076 0.00000
294 5.2895 0.00000
295 5.2990 0.00000
296 5.3764 0.00000
297 5.3985 0.00000
298 5.4459 0.00000
299 5.5305 0.00000
300 5.5498 0.00000
301 5.5850 0.00000
302 5.7227 0.00000
303 5.7786 0.00000
304 5.8372 0.00000
305 5.8655 0.00000
306 5.9501 0.00000
307 6.0272 0.00000
308 6.1135 0.00000
309 6.1564 0.00000
310 6.2291 0.00000
311 6.2536 0.00000
312 6.2793 0.00000
313 6.3390 0.00000
314 6.3790 0.00000
315 6.4227 0.00000
316 6.4462 0.00000
317 6.4781 0.00000
318 6.5008 0.00000
319 6.5595 0.00000
320 6.5630 0.00000
321 6.6132 0.00000
322 6.6275 0.00000
323 6.6468 0.00000
324 6.7010 0.00000
325 6.7037 0.00000
326 6.7690 0.00000
327 6.7935 0.00000
328 6.8084 0.00000
329 6.8608 0.00000
330 6.8928 0.00000
331 6.9264 0.00000
332 6.9358 0.00000
333 6.9488 0.00000
334 7.0003 0.00000
335 7.0265 0.00000
336 7.0540 0.00000
337 7.0927 0.00000
338 7.1037 0.00000
339 7.1252 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1811 2.00000
2 -21.7299 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 57518.23265 57533.09931-68966.14425 27.07162 293.75906 -182.15322
Hartree 67629.84765 67295.68219-56832.31491 37.04069 285.00221 -70.02247
E(xc) -2611.27670 -2609.39628 -2610.95621 0.85553 -0.11576 -0.44417
Local ************************117910.01897 -39.12709 -580.59193 210.31723
n-local -802.69495 -795.32448 -778.66715 -8.65208 -0.86672 -3.00765
augment 337.10223 331.17075 328.67684 -0.48401 0.26516 2.93352
Kinetic 10561.18881 10465.95125 10424.95842 -9.84886 2.82867 44.45877
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.1610176 -25.4441213 -40.8311004 6.8557973 0.2806830 2.0820183
in kB -10.9195961 -18.3259155 -29.4082585 4.9378307 0.2021596 1.4995562
external PRESSURE = -19.5512567 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 -.256E-03 0.163E-03 0.814E-03
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0.103E+02 0.629E+02 -.126E+03 -.146E+02 -.787E+02 0.112E+03 0.535E+01 0.155E+02 0.123E+02 -.269E-03 -.177E-03 -.312E-03
0.556E+01 -.823E+02 0.643E+03 -.837E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.381E-03 -.270E-03 0.457E-03
-.472E+01 -.146E+03 -.323E+03 -.240E+01 0.168E+03 0.337E+03 0.710E+01 -.212E+02 -.138E+02 -.539E-04 -.242E-03 -.763E-03
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0.187E+02 0.217E+03 -.898E+03 -.249E+02 -.240E+03 0.914E+03 0.610E+01 0.230E+02 -.155E+02 0.384E-04 -.117E-03 -.373E-03
-.148E+02 -.617E+02 0.290E+03 0.183E+02 0.780E+02 -.299E+03 -.339E+01 -.163E+02 0.895E+01 -.729E-04 0.540E-05 -.250E-03
0.785E+02 0.122E+03 -.991E+03 -.912E+02 -.125E+03 0.102E+04 0.128E+02 0.250E+01 -.288E+02 -.303E-04 -.460E-04 -.112E-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 -.228E-03 -.276E-03 0.137E-02
0.441E+02 -.577E+02 -.112E+03 -.552E+02 0.700E+02 0.127E+03 0.109E+02 -.122E+02 -.154E+02 0.903E-06 -.624E-04 -.604E-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 -.205E-03 0.365E-04 0.176E-03
0.617E+01 0.482E+01 -.491E+03 -.692E+01 -.197E+02 0.480E+03 0.767E+00 0.149E+02 0.106E+02 -.717E-04 0.268E-03 -.717E-03
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0.446E+01 0.491E+02 0.702E+03 -.452E+01 -.641E+02 -.706E+03 0.159E+00 0.151E+02 0.361E+01 0.325E-03 0.195E-03 0.113E-03
0.489E+02 0.631E+02 -.182E+03 -.631E+02 -.765E+02 0.167E+03 0.131E+02 0.136E+02 0.173E+02 -.280E-03 0.264E-03 -.411E-03
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.345E-03 0.267E-03 0.331E-03
0.257E+02 0.161E+02 -.390E+03 -.359E+02 -.967E+01 0.402E+03 0.102E+02 -.637E+01 -.123E+02 -.780E-04 0.271E-03 -.646E-03
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0.735E+02 -.115E+03 -.649E+03 -.924E+02 0.117E+03 0.630E+03 0.189E+02 -.136E+01 0.194E+02 0.201E-03 0.744E-04 -.750E-03
-.236E+02 -.526E+02 0.302E+03 0.292E+02 0.658E+02 -.313E+03 -.570E+01 -.131E+02 0.113E+02 -.171E-03 0.116E-03 -.197E-03
0.275E+02 -.136E+03 -.837E+03 0.240E+01 0.120E+03 0.833E+03 -.298E+02 0.152E+02 0.389E+01 -.366E-03 -.681E-04 -.211E-03
0.704E+02 0.956E+02 -.913E+03 -.785E+02 -.991E+02 0.926E+03 0.820E+01 0.348E+01 -.134E+02 -.486E-03 -.878E-03 -.252E-03
0.518E+01 -.166E+02 -.503E+03 -.257E+02 0.422E+02 0.496E+03 0.206E+02 -.256E+02 0.735E+01 0.121E-03 -.299E-03 -.691E-03
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0.770E+02 -.149E+03 -.683E+03 -.900E+02 0.170E+03 0.655E+03 0.129E+02 -.219E+02 0.273E+02 -.176E-03 0.643E-04 -.249E-03
-.109E+03 0.998E+02 -.916E+03 0.105E+03 -.135E+03 0.931E+03 0.471E+01 0.348E+02 -.155E+02 0.378E-03 -.589E-03 0.487E-03
0.158E+03 -.128E+03 -.853E+03 -.191E+03 0.144E+03 0.837E+03 0.327E+02 -.159E+02 0.162E+02 -.534E-03 -.930E-04 0.434E-03
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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 0.440E-04 0.895E-06 0.120E-03
-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.331E-04 0.841E-04 0.101E-03
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.235E-04 0.378E-04 0.125E-03
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 -.121E-04 -.745E-04 0.152E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.382E-04 -.533E-05 0.191E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.118E-05 0.617E-04 0.140E-03
-.295E+02 0.412E+02 -.295E+02 0.348E+02 -.446E+02 0.250E+02 -.537E+01 0.343E+01 0.448E+01 -.213E-04 -.100E-04 -.947E-04
0.459E+02 0.542E+02 -.946E+02 -.517E+02 -.588E+02 0.912E+02 0.579E+01 0.464E+01 0.338E+01 -.696E-05 0.616E-04 -.400E-04
0.504E+02 -.746E+02 -.147E+03 -.555E+02 0.811E+02 0.147E+03 0.520E+01 -.644E+01 0.351E+00 0.612E-04 0.397E-04 -.308E-04
-.258E+02 0.753E+02 -.160E+03 0.282E+02 -.831E+02 0.161E+03 -.234E+01 0.780E+01 -.367E+00 -.179E-04 -.515E-05 0.273E-04
0.234E+02 -.650E+01 -.197E+03 -.275E+02 0.414E+01 0.204E+03 0.409E+01 0.238E+01 -.661E+01 0.345E-05 -.639E-05 -.396E-04
-.771E+02 -.537E+02 -.157E+03 0.835E+02 0.591E+02 0.158E+03 -.631E+01 -.543E+01 -.766E+00 0.451E-03 0.275E-03 0.101E-03
-.109E+02 -.117E+02 -.196E+03 0.137E+02 0.114E+02 0.205E+03 -.271E+01 0.231E+00 -.795E+01 -.705E-04 -.136E-04 0.236E-03
0.441E+02 -.678E+02 -.207E+03 -.469E+02 0.722E+02 0.215E+03 0.260E+01 -.414E+01 -.728E+01 -.113E-03 0.838E-04 0.868E-04
-----------------------------------------------------------------------------------------------
-.945E+02 -.800E+02 0.497E+02 0.476E-12 0.369E-12 -.179E-11 0.945E+02 0.800E+02 -.497E+02 -.378E-04 -.163E-02 -.111E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.047914 0.013580 0.037992
3.58959 1.21708 7.20073 -0.061378 -0.049879 0.024498
2.94918 0.87288 14.27386 -0.024987 0.005496 -0.015268
0.92656 3.88259 3.51145 -0.025837 -0.002914 0.085002
0.85831 3.73111 10.84176 -0.235440 0.298261 -0.687357
3.37277 3.62283 5.36114 0.018174 0.010167 0.073372
3.32745 3.40455 12.57689 -0.033789 0.001904 0.099179
1.20356 6.15965 8.95365 -0.045032 -0.159953 0.095031
3.64701 6.09212 7.18926 0.035004 0.017452 0.111838
3.06607 5.82007 14.36963 -0.067499 -0.070992 0.004500
1.05408 8.74028 3.43899 0.015661 0.001099 0.093936
0.80825 8.54511 10.86511 0.192865 0.011287 -0.056735
3.45220 8.50379 5.35799 -0.001907 -0.043369 0.093737
3.30835 8.20768 12.61557 -0.032501 -0.004475 0.052921
6.03615 1.69686 9.06506 0.066360 -0.092330 -0.222787
8.42030 0.97298 7.22532 0.068578 0.002305 -0.001694
7.89354 1.21151 14.47259 -0.008723 0.017799 -0.015682
5.76205 3.60490 3.48479 0.012313 0.020801 0.081229
5.79472 4.14746 10.80471 -0.168263 0.895301 -0.302675
8.20043 3.39586 5.38124 0.034072 -0.000740 0.099690
8.11422 3.45157 12.56297 -0.004751 -0.006981 -0.023134
6.10805 6.62384 9.02796 -0.052123 -0.069994 0.113192
8.48264 5.90085 7.15209 -0.011207 0.031038 0.091066
7.92625 6.43129 15.32395 0.033712 -0.008117 -0.057188
5.83325 8.48218 3.46283 -0.000468 0.014326 0.088005
5.69748 9.02149 10.85720 0.330188 -0.653376 0.478576
8.29882 8.29484 5.30974 0.010744 -0.017293 0.126893
8.13309 8.34911 12.77961 -0.004905 -0.086964 0.038660
9.39043 3.79822 15.24586 -0.020899 0.033961 0.025471
5.26155 2.17772 15.30179 0.008130 0.011992 0.021409
5.94993 4.82208 16.89544 0.075135 -0.058182 -0.030635
0.64439 0.17696 2.42622 -0.010939 -0.009135 -0.033103
0.74100 0.30869 10.27768 -0.129655 0.037181 -0.135780
2.88448 2.37469 6.29324 -0.005116 0.041157 -0.021092
2.96179 1.83150 12.93982 0.034661 -0.020344 0.015710
1.45151 2.64674 2.52576 0.006148 0.007624 -0.042080
1.46876 2.72366 9.72716 -0.027825 -0.085304 -0.053541
4.02164 4.79926 6.28100 0.008950 -0.110690 -0.060462
3.42686 4.30050 13.93696 -0.009265 0.023869 0.007313
4.47974 3.03892 4.31776 0.056070 -0.021690 -0.051399
4.31661 3.68215 11.26569 -0.457417 -0.674877 1.241760
2.11706 4.27240 4.55941 -0.071559 0.018600 -0.055071
1.87619 3.95529 12.04737 0.007967 -0.003298 -0.003536
2.55190 0.71329 8.35220 0.040552 0.001514 -0.028181
1.45985 0.71743 14.92267 -0.003416 0.006429 -0.022802
0.08341 1.43866 7.87971 -0.018887 0.029759 -0.042516
8.73312 2.26659 15.42375 -0.014444 0.018703 0.008809
0.44175 5.09899 2.57529 0.004647 -0.002249 -0.019534
0.63773 5.16482 10.10864 -0.231455 0.114559 -0.331431
2.95125 7.26048 6.28911 -0.024425 0.084095 -0.069148
3.59914 6.70244 13.10364 0.032784 0.015568 -0.044689
1.56248 7.45987 2.50371 0.002084 -0.012697 -0.034289
1.35048 7.61258 9.66019 -0.019666 0.097317 0.096866
4.05657 9.69745 6.29069 0.017170 -0.062187 -0.043395
3.63611 9.20374 13.86361 0.002855 -0.027671 0.004211
4.59099 7.91576 4.35308 0.062236 0.008253 -0.044736
4.23281 8.50859 11.33557 0.394818 0.268281 -0.508171
2.22236 9.13945 4.50719 -0.069082 0.020831 -0.056898
1.76108 8.47588 12.18328 -0.007341 0.016331 -0.031545
2.64685 5.65476 8.40204 0.019924 0.022536 -0.052373
0.22681 6.28753 7.66557 0.011119 0.047624 -0.048492
9.03685 5.29838 15.89067 -0.022063 0.026074 -0.019938
5.38392 9.65427 2.45359 0.028607 -0.019100 -0.029119
5.55520 0.81078 10.34841 0.079490 -0.038805 0.240974
7.91224 1.92803 6.01403 -0.023869 0.063431 -0.028544
7.60134 1.96700 13.04033 0.001498 -0.004480 0.018471
6.28554 2.33641 2.54176 -0.006936 -0.005837 -0.033947
6.36658 3.19261 9.61539 0.059044 -0.047977 0.202145
8.51294 4.36385 6.64820 -0.006431 -0.108260 -0.089875
8.92609 4.19430 13.73444 -0.006093 0.020867 -0.030241
9.44878 3.23774 4.36018 0.094123 -0.016806 -0.078647
9.16950 3.21020 11.41731 1.068647 -0.313954 -1.700424
6.92645 3.97821 4.56292 -0.072257 0.021629 -0.052427
6.82910 4.26397 12.05639 -0.016885 0.003857 -0.002831
7.34095 0.97883 8.43504 -0.101058 0.032781 0.067126
6.48157 1.02657 15.30387 -0.031134 -0.002287 -0.031198
4.89956 1.84076 7.92183 0.038696 0.016587 0.053776
3.81135 1.47718 15.53345 0.032755 -0.005380 -0.007158
5.34721 4.79373 2.48188 0.013839 0.009021 -0.047696
5.67529 5.67096 10.26805 -0.195175 0.022519 -0.319456
7.99725 6.80777 5.89551 -0.018872 0.076207 -0.069844
8.02239 7.01175 13.76141 0.015596 0.035977 0.010009
6.32564 7.19929 2.52386 0.009435 0.001697 -0.031098
6.26555 8.12359 9.63228 -0.019526 0.116315 -0.057867
8.61515 9.23336 6.60173 0.006414 -0.073123 -0.060423
8.57818 9.54060 13.93407 0.037255 0.070720 -0.014590
9.54610 8.16156 4.28925 0.094552 -0.005137 -0.074302
9.07397 8.10290 11.39116 -1.001610 0.252842 2.066962
7.02883 8.89158 4.49465 -0.085931 0.052865 -0.077283
6.69942 8.85026 12.16784 0.034754 0.016582 0.031764
7.51065 6.08997 8.43386 -0.000765 -0.015479 -0.029029
6.50025 5.67678 15.58899 0.012064 0.001169 0.031124
5.01577 6.66898 7.83504 -0.034860 0.014962 -0.082911
3.91237 5.99826 15.74146 0.153391 -0.134460 -0.351436
5.41089 3.36254 16.38346 0.024651 -0.055149 -0.050540
5.26767 2.70998 13.73505 0.005461 -0.020243 0.027555
8.14868 7.65487 16.39868 0.015777 -0.020274 -0.000650
1.17452 3.59141 15.75029 0.005022 0.008081 0.004802
1.52351 6.32375 14.58231 -0.004206 -0.012678 -0.012922
7.20792 4.41171 17.89221 0.113964 -0.091740 0.058147
4.91336 5.60671 17.92771 -0.043812 0.006363 -0.161776
0.95210 1.12076 2.52247 -0.001027 -0.003594 0.004963
1.89314 2.93082 1.70904 0.006735 -0.012034 0.018306
0.88183 5.99330 2.57623 -0.000629 -0.007570 0.010366
1.99364 7.70856 1.66965 0.000997 -0.009695 0.033815
5.71907 0.84666 2.54068 0.000974 -0.013070 -0.012747
6.66177 2.60193 1.68657 0.001494 -0.006187 0.023260
5.72170 5.71592 2.54705 0.005349 -0.006425 0.007759
6.71525 7.45201 1.67072 0.007549 -0.012561 0.030239
5.95746 2.26380 13.19281 0.020078 0.038924 -0.007543
0.78010 0.16103 14.49440 -0.008747 -0.003708 -0.008679
7.52580 8.39815 16.33093 0.026651 0.034565 0.029644
1.43424 2.64788 15.78054 0.039517 -0.020642 0.007466
1.05376 6.02180 15.38407 -0.027613 0.022571 -0.035912
7.92325 5.06182 17.96696 0.138402 0.002239 -0.005935
5.24754 5.56672 18.83582 0.078117 -0.049471 0.177247
3.59918 6.46261 16.51912 -0.196204 0.255980 0.397626
-----------------------------------------------------------------------------------
total drift: 0.028154 -0.039577 0.081982
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5139403592 eV
energy without entropy= -846.6629720259 energy(sigma->0) = -846.56361758
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.983 0.500 2.113
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.532 2.153
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.476 2.015
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.995 0.509 2.136
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.123
13 0.619 0.974 0.508 2.102
14 0.628 1.001 0.529 2.159
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.472 2.038
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 0.558 2.227
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.933 0.457 2.007
25 0.629 0.983 0.501 2.112
26 0.616 0.967 0.504 2.086
27 0.617 0.981 0.519 2.116
28 0.597 0.882 0.424 1.903
29 0.622 0.953 0.472 2.047
30 0.623 0.967 0.489 2.079
31 0.618 0.942 0.465 2.024
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 2.972 0.006 4.215
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 2.998 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.239 3.004 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.960 0.006 4.202
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 4.231
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 1.242 2.988 0.007 4.237
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.247
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 2.952 0.006 4.199
77 1.231 3.006 0.005 4.241
78 1.243 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 2.961 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 2.947 0.005 4.185
87 1.229 3.008 0.004 4.242
88 1.238 2.953 0.005 4.196
89 1.233 2.993 0.005 4.232
90 1.229 2.983 0.004 4.216
91 1.231 3.009 0.005 4.245
92 1.239 2.971 0.006 4.216
93 1.230 3.008 0.005 4.243
94 1.240 2.992 0.010 4.242
95 1.228 3.000 0.004 4.232
96 1.247 2.976 0.011 4.233
97 1.244 2.953 0.011 4.208
98 1.246 2.957 0.011 4.214
99 1.245 2.959 0.010 4.214
100 1.244 2.956 0.011 4.211
101 1.247 2.949 0.011 4.208
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.155
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.155 0.006 0.000 0.162
117 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 108.14 239.31 16.11 363.55
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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): 1091.834
User time (sec): 885.491
System time (sec): 206.342
Elapsed time (sec): 1092.305
Maximum memory used (kb): 948856.
Average memory used (kb): N/A
Minor page faults: 336471
Major page faults: 0
Voluntary context switches: 26011