./iterations/neb0_image01_iter68_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 21:18:16
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 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.589 0.618- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.348 0.838 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.654 0.649- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.544 0.215 0.647- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.567 0.514 0.692- 92 1.63 100 1.64 94 1.64 95 1.64
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.297 0.186 0.551- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.361 0.435 0.594- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.407 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.151 0.068 0.637- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.384 0.689 0.566- 14 1.62 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.378 0.945 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 14 1.62 26 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.189 0.859 0.519- 14 1.63 12 1.64
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.917 0.534 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 17 1.64 21 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.927 0.427 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.153 0.661- 30 1.62 3 1.65
79 0.555 0.488 0.105- 108 1.00 18 1.61
80 0.589 0.578 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.846 0.718 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.888 0.978 0.593- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.67
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.695 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.670 0.579 0.644- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.587 0.679- 31 1.64 10 1.66
95 0.573 0.346 0.688- 30 1.62 31 1.64
96 0.538 0.259 0.579- 110 0.98 30 1.66
97 0.826 0.775 0.698- 112 0.97 24 1.64
98 0.122 0.367 0.674- 113 0.98 29 1.62
99 0.178 0.644 0.633- 114 0.97 10 1.63
100 0.608 0.555 0.758- 115 0.97 31 1.64
101 0.364 0.693 0.800- 117 0.97 116 0.98
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.616 0.223 0.556- 96 0.98
111 0.081 0.011 0.620- 45 0.98
112 0.767 0.854 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.135 0.609 0.667- 99 0.97
115 0.703 0.541 0.770- 100 0.97
116 0.453 0.646 0.801- 101 0.98
117 0.346 0.694 0.759- 101 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.301761330 0.087729030 0.608232300
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346009380 0.344027530 0.535943570
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331758740 0.588717710 0.618287210
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347937920 0.837604250 0.539360500
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.815120060 0.121313210 0.616642780
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840437070 0.353221250 0.535895070
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818493060 0.654267670 0.649337740
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843495760 0.855470600 0.544364040
0.965750740 0.385753880 0.651267090
0.543807720 0.215315760 0.647052830
0.566688230 0.514314060 0.692380750
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.296792700 0.185544920 0.551453530
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360697360 0.435172210 0.594382130
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200246000 0.407403730 0.512930940
0.268303470 0.069554680 0.356021960
0.151346230 0.068445660 0.637462230
0.014977020 0.143995640 0.335854020
0.896829440 0.229562620 0.658739740
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.384079810 0.688786270 0.566413470
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377510040 0.945486070 0.590879790
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188736180 0.858622460 0.519215660
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917482290 0.533684680 0.679926120
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786373610 0.201453130 0.556252160
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.927111310 0.427139160 0.585656900
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707482880 0.435242410 0.514262570
0.759774050 0.096805540 0.359557990
0.667825960 0.097610620 0.649845800
0.509230030 0.185260820 0.337651730
0.393305810 0.152703940 0.661007750
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.845695300 0.717669870 0.584720740
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.888254780 0.978426150 0.593434950
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694696570 0.905254590 0.519018580
0.777189760 0.621330640 0.359507640
0.669604050 0.578592150 0.644332450
0.521155360 0.680751250 0.333947090
0.418420850 0.586597220 0.679058270
0.573229530 0.346107740 0.687989080
0.538318180 0.258672150 0.578780330
0.826405140 0.774624320 0.697912590
0.121894100 0.366644950 0.674072520
0.177741310 0.644089150 0.632954590
0.608126700 0.555265660 0.757926670
0.364432110 0.693321500 0.799655200
0.104125980 0.111370880 0.107182350
0.200699020 0.297126360 0.072461760
0.096914180 0.611410040 0.109477310
0.211012970 0.787436510 0.070780410
0.593330710 0.083241660 0.107959660
0.690074170 0.263374670 0.071502630
0.593601020 0.582943960 0.108231670
0.695562880 0.761108730 0.070825940
0.616123810 0.223074130 0.556454390
0.080808290 0.011369960 0.619649270
0.766986080 0.854165660 0.694353880
0.151135420 0.270740540 0.676527550
0.134689030 0.608914070 0.667489240
0.702626490 0.540932190 0.769763640
0.453066630 0.645908130 0.801454010
0.346190750 0.693850940 0.759105350
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)
0.12912588 0.12735742 0.38573624
0.37479503 0.12125597 0.30687198
0.30176133 0.08772903 0.60823230
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34600938 0.34402753 0.53594357
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33175874 0.58871771 0.61828721
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34793792 0.83760425 0.53936050
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81512006 0.12131321 0.61664278
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84043707 0.35322125 0.53589507
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81849306 0.65426767 0.64933774
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84349576 0.85547060 0.54436404
0.96575074 0.38575388 0.65126709
0.54380772 0.21531576 0.64705283
0.56668823 0.51431406 0.69238075
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29679270 0.18554492 0.55145353
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36069736 0.43517221 0.59438213
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20024600 0.40740373 0.51293094
0.26830347 0.06955468 0.35602196
0.15134623 0.06844566 0.63746223
0.01497702 0.14399564 0.33585402
0.89682944 0.22956262 0.65873974
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38407981 0.68878627 0.56641347
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37751004 0.94548607 0.59087979
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18873618 0.85862246 0.51921566
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91748229 0.53368468 0.67992612
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78637361 0.20145313 0.55625216
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92711131 0.42713916 0.58565690
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70748288 0.43524241 0.51426257
0.75977405 0.09680554 0.35955799
0.66782596 0.09761062 0.64984580
0.50923003 0.18526082 0.33765173
0.39330581 0.15270394 0.66100775
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84569530 0.71766987 0.58472074
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88825478 0.97842615 0.59343495
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69469657 0.90525459 0.51901858
0.77718976 0.62133064 0.35950764
0.66960405 0.57859215 0.64433245
0.52115536 0.68075125 0.33394709
0.41842085 0.58659722 0.67905827
0.57322953 0.34610774 0.68798908
0.53831818 0.25867215 0.57878033
0.82640514 0.77462432 0.69791259
0.12189410 0.36664495 0.67407252
0.17774131 0.64408915 0.63295459
0.60812670 0.55526566 0.75792667
0.36443211 0.69332150 0.79965520
0.10412598 0.11137088 0.10718235
0.20069902 0.29712636 0.07246176
0.09691418 0.61141004 0.10947731
0.21101297 0.78743651 0.07078041
0.59333071 0.08324166 0.10795966
0.69007417 0.26337467 0.07150263
0.59360102 0.58294396 0.10823167
0.69556288 0.76110873 0.07082594
0.61612381 0.22307413 0.55645439
0.08080829 0.01136996 0.61964927
0.76698608 0.85416566 0.69435388
0.15113542 0.27074054 0.67652755
0.13468903 0.60891407 0.66748924
0.70262649 0.54093219 0.76976364
0.45306663 0.64590813 0.80145401
0.34619075 0.69385094 0.75910535
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94045896 0.85485974 14.24947169
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37162612 3.35231434 12.55591446
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23276333 5.73665376 14.48503490
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.39041843 8.16188385 12.63596520
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.94279070 1.18211474 14.44650972
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18948775 3.44190089 12.55477821
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97565829 6.37539354 15.21247678
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21929260 8.33597928 12.75318653
9.41058425 3.75890925 15.25767698
5.29903644 2.09810567 15.15894664
5.52199145 5.01164078 16.22087465
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89204304 1.80800907 12.91927684
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51475050 4.24045727 13.92499434
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95126110 3.96987231 12.01678192
2.61443487 0.67776306 8.34076855
1.47476610 0.66695641 14.93426114
0.14594088 1.40313959 7.86828051
8.73899305 2.23693163 15.43274383
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.74259657 6.71175383 13.26975352
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.67857863 9.21311882 13.84294264
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83910573 8.36669201 12.16401833
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.94024103 5.20039430 15.92909156
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66267610 1.96302376 13.03169760
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.03406928 4.16218066 13.72058244
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89393958 4.24114132 12.04797893
7.40348147 0.94330416 8.42360953
6.50750986 0.95114912 15.22437945
4.96210037 1.80524071 7.91039668
3.83249767 1.48799606 15.48587804
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.24072563 6.99320487 13.69865039
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65543882 9.53409750 13.90280411
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76934568 8.82109041 12.15940121
7.57318572 6.05444458 8.42242995
6.52483614 5.63798706 15.09521445
5.07830460 6.63345802 7.82360556
4.07722666 5.71599102 15.90875985
5.58573197 3.37258457 16.11798801
5.24554461 2.52058420 13.55948036
8.05275613 7.54818725 16.35047283
1.18777512 3.57270572 15.79195530
1.73196820 6.27621079 14.82865759
5.92578117 5.41068628 17.75646349
3.55114310 6.75594656 18.73406614
1.01463687 1.08523349 2.51103380
1.95567547 2.89529433 1.69761093
0.94436278 5.95777508 2.56479939
2.05617790 7.67303333 1.65822080
5.78160430 0.81113337 2.52924437
6.72430354 2.56640706 1.67514073
5.78423829 5.68039249 2.53561693
6.77778728 7.41648702 1.65928746
6.00370756 2.17370571 13.03643538
0.78742184 0.11079253 14.51694481
7.47375780 8.32326352 16.26710051
1.47271190 2.63818246 15.84947095
1.31245301 5.93345355 15.63772432
6.84661736 5.27101636 18.03377623
4.41482622 6.29393551 18.77620808
3.37339345 6.76110559 17.78407723
--------------------------------------------------------------------------------------------------------
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 426176. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12110. 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 1362
Maximum index for augmentation-charges 1352 (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) : 0.4232397E+04 (-0.2386432E+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 = 45990.29247572
-Hartree energ DENC = -76094.66273805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86313055
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00720943
eigenvalues EBANDS = -1936.14818806
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.39738713 eV
energy without entropy = 4232.40459656 energy(sigma->0) = 4232.39979028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663077E+04 (-0.4560117E+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 = 45990.29247572
-Hartree energ DENC = -76094.66273805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86313055
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02337782
eigenvalues EBANDS = -6599.25625999
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.68009755 eV
energy without entropy = -430.70347537 energy(sigma->0) = -430.68789015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128559E+03 (-0.5106390E+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 = 45990.29247572
-Hartree energ DENC = -76094.66273805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86313055
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01259259
eigenvalues EBANDS = -7112.10141160
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.53603438 eV
energy without entropy = -943.54862698 energy(sigma->0) = -943.54023191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1220538E+02 (-0.1216100E+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 = 45990.29247572
-Hartree energ DENC = -76094.66273805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86313055
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01248720
eigenvalues EBANDS = -7124.30668755
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.74141573 eV
energy without entropy = -955.75390293 energy(sigma->0) = -955.74557813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3949975E+00 (-0.3944750E+00)
number of electron 559.9999901 magnetization
augmentation part 51.8882168 magnetization
Broyden mixing:
rms(total) = 0.81263E+01 rms(broyden)= 0.81207E+01
rms(prec ) = 0.84379E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.29247572
-Hartree energ DENC = -76094.66273805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86313055
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01245611
eigenvalues EBANDS = -7124.70165392
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.13641319 eV
energy without entropy = -956.14886930 energy(sigma->0) = -956.14056522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080764E+03 (-0.4709538E+02)
number of electron 559.9999915 magnetization
augmentation part 42.2456472 magnetization
Broyden mixing:
rms(total) = 0.37644E+01 rms(broyden)= 0.37621E+01
rms(prec ) = 0.37971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1348
1.1348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.29247572
-Hartree energ DENC = -77400.16757484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.84449177
PAW double counting = 45922.48831632 -45525.85978619
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5771.38670245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.06001286 eV
energy without entropy = -848.07160868 energy(sigma->0) = -848.06387813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4695614E+00 (-0.1439348E+01)
number of electron 559.9999915 magnetization
augmentation part 41.5651071 magnetization
Broyden mixing:
rms(total) = 0.14621E+01 rms(broyden)= 0.14619E+01
rms(prec ) = 0.14901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
1.2793 1.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.29247572
-Hartree energ DENC = -77608.74578820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.01418718
PAW double counting = 65598.07587239 -65201.11904784
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.83691759
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.59045150 eV
energy without entropy = -847.60204734 energy(sigma->0) = -847.59431678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3384099E+00 (-0.9574217E-01)
number of electron 559.9999915 magnetization
augmentation part 41.7793124 magnetization
Broyden mixing:
rms(total) = 0.59263E+00 rms(broyden)= 0.59261E+00
rms(prec ) = 0.60993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5586
1.0867 1.0867 2.5024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.29247572
-Hartree energ DENC = -77706.01396174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.99376305
PAW double counting = 75658.94760426 -75262.04400133
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.15668843
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.25204163 eV
energy without entropy = -847.26363747 energy(sigma->0) = -847.25590691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4686165E-01 (-0.4113111E-01)
number of electron 559.9999915 magnetization
augmentation part 41.7042669 magnetization
Broyden mixing:
rms(total) = 0.85670E-01 rms(broyden)= 0.85626E-01
rms(prec ) = 0.96270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
2.5211 1.0378 1.0378 1.4116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.29247572
-Hartree energ DENC = -77830.48384313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.91469960
PAW double counting = 83508.25339114 -83111.92545354
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5360.98521661
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20517998 eV
energy without entropy = -847.21677583 energy(sigma->0) = -847.20904526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.6332090E-02 (-0.7030340E-02)
number of electron 559.9999915 magnetization
augmentation part 41.6613177 magnetization
Broyden mixing:
rms(total) = 0.58723E-01 rms(broyden)= 0.58694E-01
rms(prec ) = 0.67041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3878
2.5546 1.6748 1.0279 1.0279 0.6536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.29247572
-Hartree energ DENC = -77853.68429008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46317148
PAW double counting = 83060.38937099 -82664.02448684
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5338.37652017
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21151207 eV
energy without entropy = -847.22310792 energy(sigma->0) = -847.21537735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2212712E-03 (-0.6434297E-03)
number of electron 559.9999915 magnetization
augmentation part 41.6747198 magnetization
Broyden mixing:
rms(total) = 0.33004E-01 rms(broyden)= 0.33001E-01
rms(prec ) = 0.41970E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4778
2.5005 2.2667 1.0301 1.0301 1.0198 1.0198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.29247572
-Hartree energ DENC = -77864.54308852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56822150
PAW double counting = 82847.41389046 -82450.96710477
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5327.70445203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21129080 eV
energy without entropy = -847.22288665 energy(sigma->0) = -847.21515608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1446932E-02 (-0.7055204E-03)
number of electron 559.9999915 magnetization
augmentation part 41.6754142 magnetization
Broyden mixing:
rms(total) = 0.11707E-01 rms(broyden)= 0.11695E-01
rms(prec ) = 0.20806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5065
2.9640 2.5196 1.1488 1.1488 0.9012 0.9316 0.9316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.29247572
-Hartree energ DENC = -77881.61694200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70765827
PAW double counting = 82528.97559577 -82132.46191423
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5310.83837809
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21273773 eV
energy without entropy = -847.22433358 energy(sigma->0) = -847.21660301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.3418602E-02 (-0.4371522E-03)
number of electron 559.9999915 magnetization
augmentation part 41.6805377 magnetization
Broyden mixing:
rms(total) = 0.13462E-01 rms(broyden)= 0.13456E-01
rms(prec ) = 0.17592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5048
3.1341 2.5401 1.1514 1.1514 1.1465 1.1465 0.8841 0.8841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.29247572
-Hartree energ DENC = -77894.22665916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77837066
PAW double counting = 82435.35720473 -82038.79591096
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.35040415
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21615633 eV
energy without entropy = -847.22775218 energy(sigma->0) = -847.22002162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4014927E-02 (-0.2798639E-03)
number of electron 559.9999915 magnetization
augmentation part 41.6797189 magnetization
Broyden mixing:
rms(total) = 0.93670E-02 rms(broyden)= 0.93588E-02
rms(prec ) = 0.12255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6056
3.5184 2.4380 2.2475 1.1385 1.1385 0.8944 1.0315 1.0219 1.0219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.29247572
-Hartree energ DENC = -77901.47059001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80446736
PAW double counting = 82485.08507868 -82088.52404094
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5291.13632891
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22017126 eV
energy without entropy = -847.23176711 energy(sigma->0) = -847.22403654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4946313E-02 (-0.1242261E-03)
number of electron 559.9999915 magnetization
augmentation part 41.6777488 magnetization
Broyden mixing:
rms(total) = 0.36366E-02 rms(broyden)= 0.36304E-02
rms(prec ) = 0.53935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7179
4.8539 2.7808 2.4847 1.0797 1.0797 1.0874 1.0874 0.9233 0.9233 0.8790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.29247572
-Hartree energ DENC = -77910.15673412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83811984
PAW double counting = 82584.57599483 -82188.02274434
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.48099634
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22511757 eV
energy without entropy = -847.23671342 energy(sigma->0) = -847.22898286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2194947E-02 (-0.4043428E-04)
number of electron 559.9999915 magnetization
augmentation part 41.6764433 magnetization
Broyden mixing:
rms(total) = 0.36799E-02 rms(broyden)= 0.36786E-02
rms(prec ) = 0.43401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7139
5.3506 2.8273 2.4696 1.0197 1.0197 1.0233 1.0233 1.1921 1.1202 0.9579
0.8500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.29247572
-Hartree energ DENC = -77914.19373204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84262984
PAW double counting = 82599.05669806 -82202.50756969
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5278.44658125
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22731252 eV
energy without entropy = -847.23890837 energy(sigma->0) = -847.23117780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1041344E-02 (-0.1930534E-04)
number of electron 559.9999915 magnetization
augmentation part 41.6766339 magnetization
Broyden mixing:
rms(total) = 0.24906E-02 rms(broyden)= 0.24890E-02
rms(prec ) = 0.29629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7295
5.6641 2.8294 2.4569 1.3445 1.3445 1.2701 1.0551 1.0551 0.8768 0.8768
0.9903 0.9903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.29247572
-Hartree energ DENC = -77915.25564651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83768588
PAW double counting = 82583.34342267 -82186.79477009
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.38028837
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22835387 eV
energy without entropy = -847.23994971 energy(sigma->0) = -847.23221915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.7321203E-03 (-0.2729822E-05)
number of electron 559.9999915 magnetization
augmentation part 41.6768748 magnetization
Broyden mixing:
rms(total) = 0.13469E-02 rms(broyden)= 0.13466E-02
rms(prec ) = 0.17173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8737
6.9121 3.2453 2.5421 2.4734 0.9663 0.9663 1.1777 1.1777 1.0465 1.0465
0.8644 0.9699 0.9699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.29247572
-Hartree energ DENC = -77915.93140873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83449182
PAW double counting = 82572.85920561 -82176.31132078
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.70129647
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22908599 eV
energy without entropy = -847.24068183 energy(sigma->0) = -847.23295127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.5574780E-03 (-0.4082775E-05)
number of electron 559.9999915 magnetization
augmentation part 41.6772196 magnetization
Broyden mixing:
rms(total) = 0.73435E-03 rms(broyden)= 0.73364E-03
rms(prec ) = 0.87882E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8620
7.1069 3.4176 2.6160 2.4795 1.2486 1.2486 0.9868 0.9868 1.0308 1.0308
0.8709 0.8709 1.0870 1.0870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.29247572
-Hartree energ DENC = -77916.63981910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83182072
PAW double counting = 82565.78835152 -82169.24121842
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.99002074
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22964346 eV
energy without entropy = -847.24123931 energy(sigma->0) = -847.23350875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.9482987E-04 (-0.3304090E-05)
number of electron 559.9999915 magnetization
augmentation part 41.6769389 magnetization
Broyden mixing:
rms(total) = 0.69490E-03 rms(broyden)= 0.69372E-03
rms(prec ) = 0.77009E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8204
7.3615 3.5469 2.8031 2.4771 1.2565 1.2565 0.9823 0.9823 1.1248 1.1248
0.9135 0.9135 0.9539 0.8050 0.8050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.29247572
-Hartree energ DENC = -77916.77527005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83473874
PAW double counting = 82567.38851577 -82170.84119503
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.85777028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22973829 eV
energy without entropy = -847.24133414 energy(sigma->0) = -847.23360358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3271039E-04 (-0.3390651E-06)
number of electron 559.9999915 magnetization
augmentation part 41.6770904 magnetization
Broyden mixing:
rms(total) = 0.59773E-03 rms(broyden)= 0.59769E-03
rms(prec ) = 0.64634E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8227
7.4124 3.7498 2.8195 2.4501 1.6004 1.2729 1.2729 1.0533 1.0533 0.8594
0.9030 0.9030 0.9739 0.9739 0.9328 0.9328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.29247572
-Hartree energ DENC = -77916.82211505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83438493
PAW double counting = 82566.71385073 -82170.16548979
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.81164438
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22977100 eV
energy without entropy = -847.24136685 energy(sigma->0) = -847.23363629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1988211E-04 (-0.2045101E-06)
number of electron 559.9999915 magnetization
augmentation part 41.6771190 magnetization
Broyden mixing:
rms(total) = 0.28113E-03 rms(broyden)= 0.28102E-03
rms(prec ) = 0.31650E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9040
7.8332 4.6820 2.9331 2.4945 2.2224 1.2493 1.2493 0.9874 0.9874 0.9654
0.9654 1.0107 1.0107 1.0230 1.0230 0.8657 0.8657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.29247572
-Hartree energ DENC = -77916.86302165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83500757
PAW double counting = 82568.91084686 -82172.36196862
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.77189760
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22979089 eV
energy without entropy = -847.24138673 energy(sigma->0) = -847.23365617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8704366E-05 (-0.1645613E-06)
number of electron 559.9999915 magnetization
augmentation part 41.6771190 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45990.29247572
-Hartree energ DENC = -77916.92555057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83560864
PAW double counting = 82569.47201590 -82172.92285276
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.71026337
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22979959 eV
energy without entropy = -847.24139544 energy(sigma->0) = -847.23366487
--------------------------------------------------------------------------------------------------------
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 -90.3106 2 -90.2988 3 -90.2436 4 -89.9482 5 -90.0515
6 -90.2168 7 -90.4138 8 -90.1668 9 -90.2360 10 -90.2007
11 -89.9190 12 -90.4380 13 -90.2034 14 -90.3679 15 -90.4601
16 -90.2801 17 -91.1910 18 -89.9650 19 -90.4034 20 -90.1884
21 -90.4748 22 -90.2410 23 -90.1665 24 -90.6483 25 -89.9423
26 -90.5926 27 -90.1816 28 -91.1935 29 -90.7756 30 -90.7086
31 -90.4903 32 -75.4336 33 -76.3280 34 -76.1487 35 -75.9967
36 -76.4491 37 -76.1195 38 -76.1389 39 -75.9496 40 -76.0573
41 -76.2347 42 -76.0646 43 -75.6974 44 -76.1959 45 -76.3098
46 -76.1970 47 -76.7542 48 -75.4631 49 -75.9555 50 -76.0974
51 -76.2093 52 -76.4131 53 -76.1870 54 -76.1566 55 -76.2183
56 -76.0438 57 -76.3567 58 -76.0435 59 -76.3540 60 -76.1108
61 -76.0624 62 -76.4923 63 -75.4661 64 -76.5216 65 -76.1311
66 -76.9421 67 -76.5053 68 -76.4339 69 -76.1124 70 -76.5994
71 -76.0672 72 -76.3689 73 -76.0525 74 -76.5518 75 -76.2743
76 -76.7881 77 -76.2911 78 -76.3986 79 -75.4934 80 -76.1103
81 -76.0835 82 -76.5148 83 -76.4859 84 -76.2468 85 -76.1568
86 -76.9603 87 -76.0418 88 -76.5326 89 -76.0340 90 -76.4937
91 -76.1753 92 -76.2910 93 -76.1857 94 -76.2850 95 -76.6222
96 -76.6040 97 -76.2900 98 -76.4001 99 -76.0649 100 -76.4730
101 -74.6896 102 -38.9214 103 -40.6583 104 -38.9568 105 -40.6059
106 -38.9395 107 -40.7114 108 -38.9686 109 -40.6885 110 -40.4931
111 -40.3145 112 -40.5599 113 -40.2925 114 -40.1815 115 -40.7075
116 -38.5487 117 -38.8296
E-fermi : -1.2059 XC(G=0): -6.1496 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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280 -1.3743 1.99990
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282 3.1383 -0.00000
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305 5.8530 0.00000
306 5.9096 0.00000
307 5.9962 0.00000
308 6.0383 0.00000
309 6.0910 0.00000
310 6.1240 0.00000
311 6.1913 0.00000
312 6.2226 0.00000
313 6.2539 0.00000
314 6.2726 0.00000
315 6.3397 0.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.210 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.413 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.199 0.018 0.073 -0.082 -0.008 -0.032
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0.199 -0.117 5.977 0.057 -0.119 -1.968 -0.014 0.046
0.018 -0.012 0.057 6.440 0.023 -0.014 -2.147 -0.010
0.073 -0.040 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.004 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.004 0.736 0.003
-0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.665
------------------------ 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 57666.32301 57593.03185-69269.25093 -100.01819 445.33018 -170.43204
Hartree 67602.78379 67296.01354-56981.75169 -6.52580 469.12982 -112.71895
E(xc) -2611.02028 -2609.52357 -2611.12555 0.54386 -0.15449 -0.33479
Local ************************118349.73945 108.71186 -933.74847 254.44242
n-local -800.01370 -795.24769 -780.78985 -10.97631 -4.00958 -0.32650
augment 335.36561 332.15938 329.58283 1.12229 1.56961 1.85439
Kinetic 10531.93237 10479.39854 10439.54947 14.95748 23.51958 26.38703
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.9039739 -24.7151246 -40.4490816 7.8151898 1.6366591 -1.1284506
in kB -12.8951875 -17.8008618 -29.1331127 5.6288251 1.1787900 -0.8127571
external PRESSURE = -19.9430540 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.491E+01 0.112E+02 0.736E+02 -.443E+01 -.104E+02 -.735E+02 -.457E+00 -.762E+00 -.330E-01 -.272E-04 -.121E-03 -.239E-03
0.232E+01 0.784E+01 0.231E+03 -.249E+01 -.763E+01 -.231E+03 0.768E-01 -.258E+00 -.307E+00 -.107E-04 -.540E-04 0.175E-03
0.447E+02 0.564E+02 -.460E+03 -.447E+02 -.575E+02 0.459E+03 0.273E-01 0.108E+01 0.441E+00 0.609E-05 -.306E-03 0.429E-03
0.248E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.100E-03 -.546E-04 0.177E-03
0.188E+02 0.351E+00 -.771E+02 -.159E+02 0.109E+01 0.777E+02 -.296E+01 -.908E+00 -.121E+01 -.103E-03 -.805E-04 -.469E-03
0.814E+01 0.289E+00 0.375E+03 -.796E+01 -.104E+00 -.376E+03 -.188E+00 -.171E+00 0.289E+00 -.715E-04 -.376E-04 0.378E-03
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0.902E+02 -.464E+02 0.892E+03 -.116E+03 0.420E+02 -.912E+03 0.262E+02 0.444E+01 0.204E+02 0.261E-03 -.333E-03 0.123E-03
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-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.185E-04 0.638E-04 -.213E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.207E-04 0.563E-05 -.154E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.330E-05 -.652E-04 -.164E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.116E-04 0.148E-04 0.149E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.719E-05 0.714E-04 -.109E-03
-.356E+02 0.362E+02 -.268E+02 0.415E+02 -.389E+02 0.224E+02 -.591E+01 0.268E+01 0.431E+01 -.233E-04 -.464E-04 0.263E-04
0.454E+02 0.544E+02 -.976E+02 -.512E+02 -.590E+02 0.943E+02 0.582E+01 0.462E+01 0.327E+01 -.142E-04 -.114E-03 0.768E-04
0.461E+02 -.771E+02 -.146E+03 -.510E+02 0.839E+02 0.146E+03 0.488E+01 -.673E+01 0.447E+00 -.919E-04 -.685E-05 0.136E-03
-.257E+02 0.752E+02 -.164E+03 0.283E+02 -.830E+02 0.165E+03 -.256E+01 0.774E+01 -.596E+00 0.474E-04 -.607E-04 0.278E-03
0.312E+02 0.378E-01 -.205E+03 -.350E+02 -.281E+01 0.211E+03 0.375E+01 0.278E+01 -.685E+01 0.574E-05 0.568E-04 0.372E-03
-.867E+02 0.110E+02 -.167E+03 0.945E+02 -.121E+02 0.170E+03 -.783E+01 0.107E+01 -.261E+01 -.460E-04 0.767E-04 0.124E-03
-.556E+02 0.226E+02 -.123E+03 0.626E+02 -.263E+02 0.123E+03 -.713E+01 0.379E+01 -.548E+00 -.171E-03 0.875E-04 0.114E-03
0.343E+02 -.232E+02 -.529E+02 -.361E+02 0.233E+02 0.442E+02 0.173E+01 -.139E+00 0.829E+01 -.658E-04 0.686E-04 0.281E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.189E+02 0.100E+03 -.114E-12 -.441E-12 -.172E-11 0.139E+03 0.189E+02 -.100E+03 -.568E-03 0.857E-03 0.261E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.021463 0.094730 0.060986
3.65212 1.18156 7.18930 -0.085601 -0.053530 -0.084445
2.94046 0.85486 14.24947 0.001700 0.008575 0.017766
0.98910 3.84707 3.50002 -0.006616 -0.017522 -0.034676
0.92085 3.69558 10.83033 -0.065848 0.536502 -0.609468
3.43530 3.58730 5.34971 -0.010711 0.013764 -0.085275
3.37163 3.35231 12.55591 -0.001245 -0.022237 -0.005820
1.26609 6.12413 8.94221 -0.113820 -0.220798 0.243314
3.70954 6.05660 7.17783 -0.034828 0.002217 0.038164
3.23276 5.73665 14.48503 0.041090 -0.040732 -0.025431
1.11662 8.70475 3.42756 0.001162 -0.009521 -0.042658
0.87078 8.50959 10.85368 0.419232 -0.277531 -0.040112
3.51474 8.46827 5.34655 -0.020780 -0.032858 -0.094304
3.39042 8.16188 12.63597 -0.034997 0.039106 -0.003020
6.09869 1.66134 9.05363 0.035879 -0.040020 -0.233837
8.48284 0.93746 7.21389 0.067467 -0.037401 -0.119386
7.94279 1.18211 14.44651 -0.024784 0.014653 0.024962
5.82459 3.56938 3.47336 0.043918 -0.007562 -0.014992
5.85726 4.11193 10.79327 -0.251145 0.864718 -0.171492
8.26296 3.36034 5.36980 0.009538 0.068874 -0.089618
8.18949 3.44190 12.55478 0.000912 -0.009252 0.006501
6.17059 6.58832 9.01652 -0.060148 -0.084978 0.101790
8.54518 5.86533 7.14066 0.077567 0.016139 0.014658
7.97566 6.37539 15.21248 -0.012482 -0.030051 -0.009641
5.89578 8.44666 3.45139 0.049360 -0.008908 0.001571
5.76001 8.98597 10.84576 0.412468 -0.653647 0.579514
8.36136 8.25931 5.29831 0.011235 0.002361 -0.109013
8.21929 8.33598 12.75319 0.005933 -0.000897 0.002623
9.41058 3.75891 15.25768 0.000240 -0.007556 -0.009994
5.29904 2.09811 15.15895 0.013851 0.006899 -0.019486
5.52199 5.01164 16.22087 -0.100933 0.043147 -0.066650
0.70693 0.14143 2.41478 -0.016937 -0.014903 0.022285
0.80354 0.27316 10.26625 -0.098161 -0.025842 0.005327
2.94701 2.33916 6.28181 0.005530 0.006609 0.037266
2.89204 1.80801 12.91928 -0.014260 0.025258 -0.022342
1.51405 2.61122 2.51433 0.000693 0.037522 0.011497
1.53129 2.68814 9.71572 -0.029110 -0.181629 -0.070195
4.08418 4.76374 6.26957 0.021470 -0.069255 -0.006717
3.51475 4.24046 13.92499 0.008427 0.011230 0.015422
4.54227 3.00340 4.30632 0.032739 -0.020707 0.011731
4.37915 3.64663 11.25426 -0.466617 -0.665402 1.111148
2.17960 4.23687 4.54798 -0.037716 0.019644 0.020777
1.95126 3.96987 12.01678 0.009000 0.008187 0.007062
2.61443 0.67776 8.34077 0.025248 -0.005737 -0.011363
1.47477 0.66696 14.93426 0.001568 0.001076 0.011883
0.14594 1.40314 7.86828 -0.034717 0.024246 -0.017617
8.73899 2.23693 15.43274 0.010801 -0.005024 -0.000111
0.50429 5.06347 2.56386 -0.008759 -0.017567 0.023637
0.70026 5.12930 10.09721 -0.304953 0.182134 -0.506323
3.01379 7.22496 6.27768 -0.012131 0.051537 -0.008573
3.74260 6.71175 13.26975 -0.022835 -0.029256 -0.005230
1.62502 7.42434 2.49227 0.003403 0.006856 0.024272
1.41301 7.57706 9.64875 -0.050261 0.131544 -0.006727
4.11910 9.66193 6.27926 0.021137 -0.022606 0.026827
3.67858 9.21312 13.84294 -0.001544 -0.017793 -0.019321
4.65353 7.88023 4.34164 0.015760 0.004642 0.031998
4.29534 8.47306 11.32413 0.167823 -0.058858 0.001227
2.28489 9.10392 4.49575 -0.011774 0.025954 0.035039
1.83911 8.36669 12.16402 0.016060 0.024509 0.020653
2.70938 5.61923 8.39061 0.073063 0.017993 -0.074172
0.28934 6.25201 7.65414 -0.020900 0.063403 -0.087198
8.94024 5.20039 15.92909 -0.021430 -0.006266 0.010471
5.44646 9.61874 2.44216 0.012443 -0.010725 0.014269
5.61774 0.77526 10.33697 0.068395 -0.058277 0.260112
7.97477 1.89250 6.00260 -0.025683 0.023107 0.042513
7.66268 1.96302 13.03170 0.004322 0.020394 -0.017566
6.34807 2.30089 2.53032 -0.009329 0.026263 0.006938
6.42912 3.15709 9.60395 0.087605 -0.052424 0.207460
8.57548 4.32833 6.63677 -0.011644 -0.088962 -0.032919
9.03407 4.16218 13.72058 0.006579 -0.001896 -0.003152
9.51132 3.20221 4.34874 0.052317 -0.032579 0.004158
9.23204 3.17467 11.40587 1.101527 -0.329939 -1.752670
6.98899 3.94268 4.55149 -0.044760 0.012764 0.014696
6.89394 4.24114 12.04798 -0.005057 -0.003299 -0.009034
7.40348 0.94330 8.42361 -0.098426 0.025694 0.086867
6.50751 0.95115 15.22438 0.015474 0.009240 -0.003281
4.96210 1.80524 7.91040 0.078634 0.018138 0.097061
3.83250 1.48800 15.48588 -0.027754 -0.003547 -0.007392
5.40975 4.75821 2.47045 -0.007864 -0.002310 -0.008195
5.73783 5.63544 10.25661 -0.196464 0.061419 -0.332433
8.05979 6.77225 5.88408 -0.033167 0.041402 0.007338
8.24073 6.99320 13.69865 0.010601 0.012951 -0.020597
6.38818 7.16377 2.51243 0.009160 0.017776 0.014040
6.32809 8.08806 9.62085 -0.014980 0.131310 -0.042545
8.67768 9.19784 6.59030 0.012279 -0.020337 0.022812
8.65544 9.53410 13.90280 0.007766 -0.014952 -0.010269
9.60864 8.12604 4.27782 0.060604 -0.026283 0.023447
9.13650 8.06737 11.37972 -0.638177 0.486058 1.556653
7.09137 8.85605 4.48321 -0.051084 0.037161 0.002926
6.76935 8.82109 12.15940 -0.004419 -0.001303 -0.001962
7.57319 6.05444 8.42243 -0.026257 -0.004996 -0.000056
6.52484 5.63799 15.09521 0.034719 0.028857 -0.035392
5.07830 6.63346 7.82361 0.013374 0.023268 -0.042169
4.07723 5.71599 15.90876 0.077839 -0.017512 0.016156
5.58573 3.37258 16.11799 0.005591 -0.020159 -0.024532
5.24554 2.52058 13.55948 -0.009941 -0.011532 -0.009626
8.05276 7.54819 16.35047 -0.008324 -0.013844 0.008438
1.18778 3.57271 15.79196 0.004625 0.000921 0.005615
1.73197 6.27621 14.82866 -0.011392 -0.013326 -0.017994
5.92578 5.41069 17.75646 -0.006534 0.038148 0.048141
3.55114 6.75595 18.73407 0.167617 -0.039565 0.470380
1.01464 1.08523 2.51103 0.002988 -0.016248 -0.013566
1.95568 2.89529 1.69761 0.007253 -0.015243 -0.005338
0.94436 5.95778 2.56480 0.010686 0.012261 -0.012005
2.05618 7.67303 1.65822 -0.000036 -0.016158 0.000898
5.78160 0.81113 2.52924 0.002159 -0.015347 -0.027693
6.72430 2.56641 1.67514 0.000267 -0.011953 0.004030
5.78424 5.68039 2.53562 0.012895 0.019813 -0.010751
6.77779 7.41649 1.65929 0.003964 -0.018312 0.004905
6.00371 2.17371 13.03644 -0.005774 -0.003515 -0.010628
0.78742 0.11079 14.51694 0.008988 0.001928 -0.001027
7.47376 8.32326 16.26710 -0.013981 -0.003828 -0.011549
1.47271 2.63818 15.84947 0.008035 -0.001634 0.001862
1.31245 5.93345 15.63772 0.023388 0.005913 0.049950
6.84662 5.27102 18.03378 -0.042306 0.023330 0.025490
4.41483 6.29394 18.77621 -0.154309 0.112689 0.007615
3.37339 6.76111 17.78408 -0.114127 0.021015 -0.355596
-----------------------------------------------------------------------------------
total drift: 0.083522 0.023473 0.009589
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2297995914 eV
energy without entropy= -847.2413954381 energy(sigma->0) = -847.23366487
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.472 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.970 0.492 2.087
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.515 2.114
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.117
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.469 2.031
25 0.629 0.982 0.500 2.112
26 0.616 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.440 1.943
29 0.624 0.960 0.477 2.061
30 0.627 0.973 0.491 2.091
31 0.625 0.971 0.492 2.088
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.977 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.001 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.989 0.006 4.229
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.989 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.993 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.975 0.005 4.209
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.984 0.006 4.230
93 1.231 3.007 0.005 4.242
94 1.239 2.971 0.006 4.216
95 1.233 2.988 0.005 4.226
96 1.243 2.986 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.244 2.961 0.011 4.215
100 1.240 2.965 0.010 4.216
101 1.250 2.937 0.016 4.202
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.146 0.006 0.000 0.153
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.152 0.006 0.000 0.158
116 0.154 0.006 0.000 0.160
117 0.159 0.006 0.000 0.165
--------------------------------------------------
tot 108.14 239.33 16.13 363.59
total amount of memory used by VASP MPI-rank0 426176. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12110. 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): 1077.800
User time (sec): 890.677
System time (sec): 187.122
Elapsed time (sec): 1078.955
Maximum memory used (kb): 943624.
Average memory used (kb): N/A
Minor page faults: 309512
Major page faults: 0
Voluntary context switches: 22885