./iterations/neb0_image01_iter59_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 15:59:16
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 1.63 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 0.216 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.566 0.514 0.693- 92 1.63 94 1.64 100 1.64 95 1.65
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 0.552- 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 0.595- 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 0.638- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.897 0.229 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- 26 1.62 14 1.63
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- 21 1.64 17 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 0.152 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 0.845 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 0.594- 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 0.669 0.579 0.645- 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 1.65
96 0.539 0.259 0.579- 110 0.98 30 1.65
97 0.827 0.775 0.698- 112 0.97 24 1.64
98 0.122 0.367 0.674- 113 0.98 29 1.62
99 0.177 0.644 0.633- 114 0.97 10 1.63
100 0.609 0.554 0.758- 115 0.97 31 1.64
101 0.364 0.693 0.799- 117 0.97 116 0.97
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 0.557- 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 0.133 0.609 0.667- 99 0.97
115 0.704 0.540 0.770- 100 0.97
116 0.452 0.646 0.801- 101 0.97
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
0.301897330 0.087572040 0.608304870
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346157830 0.344096480 0.536061400
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331608150 0.588649420 0.618308210
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347894240 0.837566350 0.539415900
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814897210 0.121309760 0.616675160
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840301390 0.353007510 0.535867830
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818156220 0.654415710 0.649462250
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843356890 0.855322100 0.544389500
0.965588190 0.385748000 0.651269660
0.543627530 0.215564470 0.647219530
0.566196470 0.514366410 0.692801940
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297224660 0.185536520 0.551552480
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360905210 0.435128540 0.594540020
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200253140 0.407269960 0.512983100
0.268303470 0.069554680 0.356021960
0.151482840 0.068381230 0.637519630
0.014977020 0.143995640 0.335854020
0.896918810 0.229463760 0.658727360
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.384054220 0.688727630 0.566466010
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377743550 0.945311410 0.590927500
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188876620 0.859211540 0.519230680
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917400910 0.533980710 0.679902390
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786289120 0.201284140 0.556195280
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926724470 0.427079420 0.585684530
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707422390 0.435158950 0.514229560
0.759774050 0.096805540 0.359557990
0.667723580 0.097943050 0.649971650
0.509230030 0.185260820 0.337651730
0.393349310 0.152403130 0.661107530
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.845110190 0.717506620 0.584806380
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887971100 0.978258720 0.593511530
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694685730 0.905304120 0.519018460
0.777189760 0.621330640 0.359507640
0.669164960 0.579134610 0.644876980
0.521155360 0.680751250 0.333947090
0.418236320 0.586760890 0.679337780
0.572570230 0.345997600 0.688302550
0.538663540 0.259394070 0.579047920
0.826767540 0.775134340 0.697914010
0.121639800 0.366715530 0.674148890
0.177257300 0.644010780 0.632646370
0.608799020 0.553791270 0.758471030
0.364193060 0.693408680 0.799404060
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
0.616033820 0.223225000 0.556669300
0.080996430 0.011323800 0.619679440
0.766953940 0.854443290 0.694391630
0.151016810 0.270874770 0.676574840
0.133085540 0.608861100 0.666993600
0.703870290 0.540134910 0.769659420
0.451783540 0.645635700 0.801055780
0.345633690 0.694348430 0.758705490
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
0.30189733 0.08757204 0.60830487
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34615783 0.34409648 0.53606140
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33160815 0.58864942 0.61830821
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34789424 0.83756635 0.53941590
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81489721 0.12130976 0.61667516
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84030139 0.35300751 0.53586783
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81815622 0.65441571 0.64946225
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84335689 0.85532210 0.54438950
0.96558819 0.38574800 0.65126966
0.54362753 0.21556447 0.64721953
0.56619647 0.51436641 0.69280194
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29722466 0.18553652 0.55155248
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36090521 0.43512854 0.59454002
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20025314 0.40726996 0.51298310
0.26830347 0.06955468 0.35602196
0.15148284 0.06838123 0.63751963
0.01497702 0.14399564 0.33585402
0.89691881 0.22946376 0.65872736
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38405422 0.68872763 0.56646601
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37774355 0.94531141 0.59092750
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18887662 0.85921154 0.51923068
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91740091 0.53398071 0.67990239
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78628912 0.20128414 0.55619528
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92672447 0.42707942 0.58568453
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70742239 0.43515895 0.51422956
0.75977405 0.09680554 0.35955799
0.66772358 0.09794305 0.64997165
0.50923003 0.18526082 0.33765173
0.39334931 0.15240313 0.66110753
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84511019 0.71750662 0.58480638
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88797110 0.97825872 0.59351153
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69468573 0.90530412 0.51901846
0.77718976 0.62133064 0.35950764
0.66916496 0.57913461 0.64487698
0.52115536 0.68075125 0.33394709
0.41823632 0.58676089 0.67933778
0.57257023 0.34599760 0.68830255
0.53866354 0.25939407 0.57904792
0.82676754 0.77513434 0.69791401
0.12163980 0.36671553 0.67414889
0.17725730 0.64401078 0.63264637
0.60879902 0.55379127 0.75847103
0.36419306 0.69340868 0.79940406
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
0.61603382 0.22322500 0.55666930
0.08099643 0.01132380 0.61967944
0.76695394 0.85444329 0.69439163
0.15101681 0.27087477 0.67657484
0.13308554 0.60886110 0.66699360
0.70387029 0.54013491 0.76965942
0.45178354 0.64563570 0.80105578
0.34563369 0.69434843 0.75870549
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94178419 0.85332998 14.25117184
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37307267 3.35298621 12.55867494
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23129593 5.73598832 14.48552689
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38999280 8.16151454 12.63726309
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.94061918 1.18208112 14.44726831
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18816564 3.43981814 12.55414004
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97237602 6.37683609 15.21539377
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21793941 8.33453225 12.75378300
9.40900031 3.75885195 15.25773719
5.29728061 2.10052918 15.16285204
5.51719959 5.01215090 16.23074215
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89625220 1.80792722 12.92159500
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51677586 4.24003173 13.92869334
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95133068 3.96856882 12.01800391
2.61443487 0.67776306 8.34076855
1.47609727 0.66632859 14.93560589
0.14594088 1.40313959 7.86828051
8.73986390 2.23596831 15.43245380
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.74234722 6.71118242 13.27098441
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68085403 9.21141688 13.84406037
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.84047423 8.37243219 12.16437022
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93944804 5.20327891 15.92853562
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66185280 1.96137707 13.03036504
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.03029979 4.16159853 13.72122975
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89335014 4.24032806 12.04720558
7.40348147 0.94330416 8.42360953
6.50651224 0.95438842 15.22732783
4.96210037 1.80524071 7.91039668
3.83292155 1.48506487 15.48821566
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.23502413 6.99161411 13.70065673
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65267455 9.53246601 13.90459820
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76924005 8.82157304 12.15939839
7.57318572 6.05444458 8.42242995
6.52055750 5.64327296 15.10797153
5.07830460 6.63345802 7.82360556
4.07542854 5.71758588 15.91530812
5.57930754 3.37151133 16.12533188
5.24890991 2.52761882 13.56574937
8.05628748 7.55315705 16.35050609
1.18529714 3.57339347 15.79374447
1.72725185 6.27544712 14.82143671
5.93233247 5.39631935 17.76921658
3.54881372 6.75679607 18.72818251
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
6.00283067 2.17517583 13.04147023
0.78925513 0.11034273 14.51765162
7.47344462 8.32596884 16.26798490
1.47155612 2.63949044 15.85057885
1.29682809 5.93293739 15.62611262
6.85873734 5.26324741 18.03133460
4.40232338 6.29128086 18.76687848
3.36796528 6.76595329 17.77470943
--------------------------------------------------------------------------------------------------------
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 426154. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12088. 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 1352
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) : 0.4232057E+04 (-0.2386411E+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 = 45941.08319967
-Hartree energ DENC = -76045.80217606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84213425
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00777691
eigenvalues EBANDS = -1936.11838122
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.05691613 eV
energy without entropy = 4232.06469304 energy(sigma->0) = 4232.05950843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662716E+04 (-0.4559728E+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 = 45941.08319967
-Hartree energ DENC = -76045.80217606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84213425
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02111414
eigenvalues EBANDS = -6598.86308045
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.65889204 eV
energy without entropy = -430.68000619 energy(sigma->0) = -430.66593009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128553E+03 (-0.5106391E+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 = 45941.08319967
-Hartree energ DENC = -76045.80217606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84213425
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01292396
eigenvalues EBANDS = -7111.71016287
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.51416464 eV
energy without entropy = -943.52708860 energy(sigma->0) = -943.51847262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1221711E+02 (-0.1217228E+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 = 45941.08319967
-Hartree energ DENC = -76045.80217606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84213425
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01278428
eigenvalues EBANDS = -7123.92713701
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.73127846 eV
energy without entropy = -955.74406274 energy(sigma->0) = -955.73553989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3950556E+00 (-0.3945153E+00)
number of electron 559.9999930 magnetization
augmentation part 51.8881841 magnetization
Broyden mixing:
rms(total) = 0.81254E+01 rms(broyden)= 0.81197E+01
rms(prec ) = 0.84370E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.08319967
-Hartree energ DENC = -76045.80217606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84213425
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01274374
eigenvalues EBANDS = -7124.32215207
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.12633406 eV
energy without entropy = -956.13907780 energy(sigma->0) = -956.13058197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080753E+03 (-0.4710101E+02)
number of electron 559.9999943 magnetization
augmentation part 42.2445242 magnetization
Broyden mixing:
rms(total) = 0.37638E+01 rms(broyden)= 0.37615E+01
rms(prec ) = 0.37965E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.08319967
-Hartree energ DENC = -77351.04106480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.82480851
PAW double counting = 45917.02144436 -45520.39049227
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5771.27764851
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.05098623 eV
energy without entropy = -848.06258205 energy(sigma->0) = -848.05485151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4678748E+00 (-0.1438473E+01)
number of electron 559.9999943 magnetization
augmentation part 41.5651367 magnetization
Broyden mixing:
rms(total) = 0.14622E+01 rms(broyden)= 0.14620E+01
rms(prec ) = 0.14902E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
1.2792 1.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.08319967
-Hartree energ DENC = -77559.24744027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.98660585
PAW double counting = 65582.00343088 -65185.04215622
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5574.09551817
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.58311142 eV
energy without entropy = -847.59470726 energy(sigma->0) = -847.58697670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3367315E+00 (-0.9565059E-01)
number of electron 559.9999943 magnetization
augmentation part 41.7787096 magnetization
Broyden mixing:
rms(total) = 0.59256E+00 rms(broyden)= 0.59254E+00
rms(prec ) = 0.60984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5582
1.0866 1.0866 2.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.08319967
-Hartree energ DENC = -77656.35766405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96977846
PAW double counting = 75642.42876736 -75245.52086390
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.57836425
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.24637988 eV
energy without entropy = -847.25797572 energy(sigma->0) = -847.25024516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4573764E-01 (-0.4102029E-01)
number of electron 559.9999943 magnetization
augmentation part 41.7040375 magnetization
Broyden mixing:
rms(total) = 0.85666E-01 rms(broyden)= 0.85623E-01
rms(prec ) = 0.96210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5024
2.5213 1.0378 1.0378 1.4126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.08319967
-Hartree energ DENC = -77780.46692836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88419068
PAW double counting = 83483.51809654 -83087.18460687
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5361.76336072
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20064223 eV
energy without entropy = -847.21223808 energy(sigma->0) = -847.20450751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.6451862E-02 (-0.7037591E-02)
number of electron 559.9999943 magnetization
augmentation part 41.6608641 magnetization
Broyden mixing:
rms(total) = 0.58725E-01 rms(broyden)= 0.58696E-01
rms(prec ) = 0.66984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3874
2.5548 1.6731 1.0276 1.0276 0.6540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.08319967
-Hartree energ DENC = -77803.66534358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43724328
PAW double counting = 83038.79944041 -82642.42993190
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5339.16046881
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20709410 eV
energy without entropy = -847.21868994 energy(sigma->0) = -847.21095938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1625467E-03 (-0.6453692E-03)
number of electron 559.9999943 magnetization
augmentation part 41.6743953 magnetization
Broyden mixing:
rms(total) = 0.33056E-01 rms(broyden)= 0.33053E-01
rms(prec ) = 0.41957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4770
2.5021 2.2588 1.0303 1.0303 1.0203 1.0203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.08319967
-Hartree energ DENC = -77814.40714012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54100675
PAW double counting = 82826.60006286 -82430.14886370
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5328.60396385
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20693155 eV
energy without entropy = -847.21852739 energy(sigma->0) = -847.21079683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1484965E-02 (-0.7035479E-03)
number of electron 559.9999943 magnetization
augmentation part 41.6750193 magnetization
Broyden mixing:
rms(total) = 0.11715E-01 rms(broyden)= 0.11703E-01
rms(prec ) = 0.20772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5051
2.9585 2.5197 1.1480 1.1480 0.9005 0.9307 0.9307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.08319967
-Hartree energ DENC = -77831.34699384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68017318
PAW double counting = 82508.17209860 -82111.65458354
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5311.87107743
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20841651 eV
energy without entropy = -847.22001236 energy(sigma->0) = -847.21228180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3406712E-02 (-0.4300624E-03)
number of electron 559.9999943 magnetization
augmentation part 41.6801805 magnetization
Broyden mixing:
rms(total) = 0.13440E-01 rms(broyden)= 0.13434E-01
rms(prec ) = 0.17570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5050
3.1319 2.5401 1.1520 1.1520 1.1462 1.1462 0.8856 0.8856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.08319967
-Hartree energ DENC = -77843.84013092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75044285
PAW double counting = 82413.22454036 -82016.65923085
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5299.49941117
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21182323 eV
energy without entropy = -847.22341907 energy(sigma->0) = -847.21568851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4021689E-02 (-0.2820937E-03)
number of electron 559.9999943 magnetization
augmentation part 41.6794257 magnetization
Broyden mixing:
rms(total) = 0.93556E-02 rms(broyden)= 0.93473E-02
rms(prec ) = 0.12229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6065
3.5235 2.4339 2.2569 1.1374 1.1374 0.8959 1.0305 1.0217 1.0217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.08319967
-Hartree energ DENC = -77851.10618550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77669940
PAW double counting = 82462.75139233 -82066.18601500
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5292.26370266
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21584492 eV
energy without entropy = -847.22744076 energy(sigma->0) = -847.21971020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4929362E-02 (-0.1246868E-03)
number of electron 559.9999943 magnetization
augmentation part 41.6774060 magnetization
Broyden mixing:
rms(total) = 0.36383E-02 rms(broyden)= 0.36321E-02
rms(prec ) = 0.53790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7148
4.8322 2.7757 2.4841 1.0801 1.0801 1.0860 1.0860 0.9217 0.9217 0.8808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.08319967
-Hartree energ DENC = -77859.76481672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81064606
PAW double counting = 82562.10664086 -82165.54908373
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.63612725
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22077428 eV
energy without entropy = -847.23237012 energy(sigma->0) = -847.22463956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2159000E-02 (-0.3986195E-04)
number of electron 559.9999943 magnetization
augmentation part 41.6761165 magnetization
Broyden mixing:
rms(total) = 0.36498E-02 rms(broyden)= 0.36484E-02
rms(prec ) = 0.43160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7106
5.3295 2.8227 2.4706 1.0143 1.0143 1.0263 1.0263 1.1477 1.1477 0.8540
0.9633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.08319967
-Hartree energ DENC = -77863.72836651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81496546
PAW double counting = 82575.98753882 -82179.43398502
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5279.67505254
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22293328 eV
energy without entropy = -847.23452912 energy(sigma->0) = -847.22679856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1043615E-02 (-0.1865201E-04)
number of electron 559.9999943 magnetization
augmentation part 41.6763132 magnetization
Broyden mixing:
rms(total) = 0.24484E-02 rms(broyden)= 0.24468E-02
rms(prec ) = 0.29234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7322
5.6648 2.8272 2.4556 1.3578 1.3578 1.2745 1.0561 1.0561 0.8784 0.8784
0.9897 0.9897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.08319967
-Hartree energ DENC = -77864.80903923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81012104
PAW double counting = 82560.97727734 -82164.42425209
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5278.59005046
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22397689 eV
energy without entropy = -847.23557274 energy(sigma->0) = -847.22784217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.7433754E-03 (-0.2709107E-05)
number of electron 559.9999943 magnetization
augmentation part 41.6765380 magnetization
Broyden mixing:
rms(total) = 0.13455E-02 rms(broyden)= 0.13453E-02
rms(prec ) = 0.17112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8714
6.8943 3.2381 2.5421 2.4632 0.9650 0.9650 1.1791 1.1791 1.0400 1.0400
0.8672 0.9773 0.9773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.08319967
-Hartree energ DENC = -77865.49951897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80684011
PAW double counting = 82550.28126924 -82153.72903645
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.89624070
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22472027 eV
energy without entropy = -847.23631611 energy(sigma->0) = -847.22858555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.5435089E-03 (-0.3862333E-05)
number of electron 559.9999943 magnetization
augmentation part 41.6768925 magnetization
Broyden mixing:
rms(total) = 0.73780E-03 rms(broyden)= 0.73715E-03
rms(prec ) = 0.88420E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8627
7.1021 3.4119 2.6211 2.4760 1.2559 1.2559 0.9880 0.9880 1.0316 1.0316
0.8711 0.8711 1.0867 1.0867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.08319967
-Hartree energ DENC = -77866.19570089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80417107
PAW double counting = 82543.54055651 -82146.98902748
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.19722950
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22526378 eV
energy without entropy = -847.23685962 energy(sigma->0) = -847.22912906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.9769320E-04 (-0.3346558E-05)
number of electron 559.9999943 magnetization
augmentation part 41.6766125 magnetization
Broyden mixing:
rms(total) = 0.69622E-03 rms(broyden)= 0.69503E-03
rms(prec ) = 0.77059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8204
7.3520 3.5365 2.8069 2.4758 1.2614 1.2614 0.9841 0.9841 1.1249 1.1249
0.9020 0.9020 0.9467 0.8219 0.8219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.08319967
-Hartree energ DENC = -77866.33527131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80714720
PAW double counting = 82544.87191834 -82148.32023309
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.06088913
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22536147 eV
energy without entropy = -847.23695731 energy(sigma->0) = -847.22922675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3223380E-04 (-0.3525282E-06)
number of electron 559.9999943 magnetization
augmentation part 41.6767695 magnetization
Broyden mixing:
rms(total) = 0.60007E-03 rms(broyden)= 0.60003E-03
rms(prec ) = 0.64781E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8217
7.3912 3.7349 2.8194 2.4528 1.5701 1.2891 1.2891 1.0557 1.0557 0.8575
0.9001 0.9001 0.9724 0.9724 0.9437 0.9437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.08319967
-Hartree energ DENC = -77866.38308208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80677270
PAW double counting = 82544.19730988 -82147.64456975
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.01379096
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22539370 eV
energy without entropy = -847.23698955 energy(sigma->0) = -847.22925898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1950501E-04 (-0.2089702E-06)
number of electron 559.9999943 magnetization
augmentation part 41.6767915 magnetization
Broyden mixing:
rms(total) = 0.27794E-03 rms(broyden)= 0.27782E-03
rms(prec ) = 0.31280E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9047
7.8459 4.6801 2.9329 2.4901 2.2139 1.2594 1.2594 1.0069 1.0069 1.0229
1.0229 0.8696 0.8696 0.9913 0.9913 0.9586 0.9586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.08319967
-Hartree energ DENC = -77866.42337099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80740213
PAW double counting = 82546.35182424 -82149.79857790
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.97465721
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22541321 eV
energy without entropy = -847.23700905 energy(sigma->0) = -847.22927849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8372917E-05 (-0.1590021E-06)
number of electron 559.9999943 magnetization
augmentation part 41.6767915 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.08319967
-Hartree energ DENC = -77866.48612886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80797522
PAW double counting = 82546.95039366 -82150.39686826
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.91275985
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22542158 eV
energy without entropy = -847.23701743 energy(sigma->0) = -847.22928686
--------------------------------------------------------------------------------------------------------
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 -90.3124 2 -90.2997 3 -90.2491 4 -89.9478 5 -90.0596
6 -90.2173 7 -90.4286 8 -90.1724 9 -90.2379 10 -90.2289
11 -89.9186 12 -90.4457 13 -90.2040 14 -90.3755 15 -90.4608
16 -90.2811 17 -91.1949 18 -89.9644 19 -90.4028 20 -90.1889
21 -90.4790 22 -90.2429 23 -90.1686 24 -90.6427 25 -89.9417
26 -90.5918 27 -90.1821 28 -91.2007 29 -90.7863 30 -90.7004
31 -90.4966 32 -75.4327 33 -76.3289 34 -76.1494 35 -76.0052
36 -76.4482 37 -76.1227 38 -76.1400 39 -75.9734 40 -76.0572
41 -76.2377 42 -76.0647 43 -75.7031 44 -76.1972 45 -76.3178
46 -76.1984 47 -76.7576 48 -75.4623 49 -75.9631 50 -76.0987
51 -76.2244 52 -76.4123 53 -76.1953 54 -76.1573 55 -76.2233
56 -76.0438 57 -76.3521 58 -76.0436 59 -76.3627 60 -76.1143
61 -76.0660 62 -76.4986 63 -75.4650 64 -76.5219 65 -76.1318
66 -76.9472 67 -76.5041 68 -76.4348 69 -76.1138 70 -76.6036
71 -76.0672 72 -76.3743 73 -76.0524 74 -76.5566 75 -76.2754
76 -76.7871 77 -76.2919 78 -76.3999 79 -75.4922 80 -76.1125
81 -76.0846 82 -76.5177 83 -76.4847 84 -76.2481 85 -76.1578
86 -76.9548 87 -76.0419 88 -76.5401 89 -76.0340 90 -76.4959
91 -76.1775 92 -76.2954 93 -76.1875 94 -76.2966 95 -76.6146
96 -76.6119 97 -76.2802 98 -76.4099 99 -76.0727 100 -76.4558
101 -74.6965 102 -38.9205 103 -40.6571 104 -38.9559 105 -40.6048
106 -38.9384 107 -40.7099 108 -38.9674 109 -40.6870 110 -40.5091
111 -40.3225 112 -40.5473 113 -40.3040 114 -40.1734 115 -40.6942
116 -38.6430 117 -38.7841
E-fermi : -1.2132 XC(G=0): -6.1499 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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258 -3.1311 2.00000
259 -3.1003 2.00000
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263 -3.0300 2.00000
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265 -2.9958 2.00000
266 -2.9860 2.00000
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270 -2.8413 2.00000
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272 -2.7540 2.00000
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275 -2.6541 2.00000
276 -2.5563 2.00000
277 -2.4977 2.00000
278 -2.4553 2.00000
279 -2.4200 2.00000
280 -1.3815 1.99992
281 2.5526 -0.00000
282 3.1389 -0.00000
283 3.6271 -0.00000
284 4.0226 -0.00000
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286 4.4676 0.00000
287 4.4980 0.00000
288 4.5714 0.00000
289 4.6147 0.00000
290 4.8105 0.00000
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292 5.1100 0.00000
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296 5.2894 0.00000
297 5.3657 0.00000
298 5.3792 0.00000
299 5.4524 0.00000
300 5.4862 0.00000
301 5.5901 0.00000
302 5.6409 0.00000
303 5.7137 0.00000
304 5.7160 0.00000
305 5.8515 0.00000
306 5.9088 0.00000
307 5.9929 0.00000
308 6.0335 0.00000
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310 6.1213 0.00000
311 6.1903 0.00000
312 6.2222 0.00000
313 6.2537 0.00000
314 6.2701 0.00000
315 6.3364 0.00000
316 6.3476 0.00000
317 6.3639 0.00000
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320 6.5124 0.00000
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322 6.5580 0.00000
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336 6.9257 0.00000
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339 7.0378 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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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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0.018 -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 57612.66409 57545.41393-69217.18341 -100.45984 440.89066 -168.98266
Hartree 67547.62970 67246.97241-56927.99528 -6.73285 466.49550 -111.26030
E(xc) -2610.98698 -2609.48966 -2611.09134 0.54111 -0.15274 -0.34182
Local ************************118243.18691 109.13645 -926.66576 251.16306
n-local -800.10463 -795.32805 -780.88239 -10.90513 -4.12586 -0.25454
augment 335.34320 332.15947 329.61910 1.12960 1.57808 1.86997
Kinetic 10531.45658 10479.28555 10439.69375 15.04481 23.70390 26.61951
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.7916755 -24.7073519 -41.0554646 7.7541405 1.7237770 -1.1867755
in kB -12.8143055 -17.7952636 -29.5698550 5.5848548 1.2415360 -0.8547652
external PRESSURE = -20.0598080 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
-----------------------------------------------------------------------------------------------
0.489E+01 0.112E+02 0.735E+02 -.441E+01 -.103E+02 -.734E+02 -.456E+00 -.759E+00 -.318E-01 -.258E-04 -.119E-03 -.243E-03
0.233E+01 0.783E+01 0.231E+03 -.249E+01 -.763E+01 -.231E+03 0.765E-01 -.258E+00 -.307E+00 -.134E-04 -.528E-04 0.176E-03
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0.248E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.972E-04 -.560E-04 0.173E-03
0.185E+02 0.211E+00 -.774E+02 -.157E+02 0.121E+01 0.780E+02 -.292E+01 -.888E+00 -.117E+01 -.105E-03 -.771E-04 -.478E-03
0.814E+01 0.287E+00 0.375E+03 -.796E+01 -.102E+00 -.375E+03 -.188E+00 -.171E+00 0.290E+00 -.717E-04 -.390E-04 0.384E-03
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.224E-04 0.860E-05 -.137E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.740E-06 -.683E-04 -.753E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.110E-04 0.145E-04 0.166E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.500E-05 0.680E-04 -.101E-03
-.354E+02 0.366E+02 -.267E+02 0.413E+02 -.393E+02 0.224E+02 -.590E+01 0.273E+01 0.433E+01 -.167E-04 -.493E-04 0.206E-04
0.455E+02 0.544E+02 -.974E+02 -.513E+02 -.590E+02 0.941E+02 0.583E+01 0.463E+01 0.328E+01 -.140E-04 -.114E-03 0.744E-04
0.464E+02 -.768E+02 -.146E+03 -.513E+02 0.835E+02 0.146E+03 0.490E+01 -.669E+01 0.439E+00 -.903E-04 -.101E-04 0.140E-03
-.258E+02 0.752E+02 -.164E+03 0.284E+02 -.830E+02 0.165E+03 -.257E+01 0.774E+01 -.592E+00 0.480E-04 -.615E-04 0.277E-03
0.315E+02 -.148E+00 -.204E+03 -.353E+02 -.259E+01 0.210E+03 0.383E+01 0.276E+01 -.678E+01 0.334E-05 0.553E-04 0.373E-03
-.872E+02 0.105E+02 -.166E+03 0.950E+02 -.115E+02 0.169E+03 -.787E+01 0.102E+01 -.248E+01 -.494E-04 0.777E-04 0.127E-03
-.560E+02 0.235E+02 -.123E+03 0.635E+02 -.275E+02 0.123E+03 -.730E+01 0.395E+01 -.537E+00 -.167E-03 0.875E-04 0.118E-03
0.344E+02 -.237E+02 -.536E+02 -.362E+02 0.239E+02 0.452E+02 0.173E+01 -.172E+00 0.817E+01 -.629E-04 0.679E-04 0.282E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.186E+02 0.101E+03 -.632E-12 -.284E-12 -.217E-11 0.138E+03 0.186E+02 -.101E+03 -.568E-03 0.800E-03 0.260E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.020823 0.092341 0.060530
3.65212 1.18156 7.18930 -0.085167 -0.053520 -0.085174
2.94178 0.85333 14.25117 0.017554 -0.000351 0.008599
0.98910 3.84707 3.50002 -0.006744 -0.017570 -0.036357
0.92085 3.69558 10.83033 -0.048789 0.532640 -0.590846
3.43530 3.58730 5.34971 -0.010799 0.013237 -0.087011
3.37307 3.35299 12.55867 -0.014190 -0.025669 -0.051548
1.26609 6.12413 8.94221 -0.112463 -0.223448 0.236477
3.70954 6.05660 7.17783 -0.033380 0.002445 0.035454
3.23130 5.73599 14.48553 0.038222 -0.009335 0.083934
1.11662 8.70475 3.42756 0.001092 -0.009491 -0.044319
0.87078 8.50959 10.85368 0.426996 -0.260165 -0.030838
3.51474 8.46827 5.34655 -0.020564 -0.032326 -0.096064
3.38999 8.16151 12.63726 0.006384 0.052389 -0.047690
6.09869 1.66134 9.05363 0.035003 -0.040348 -0.233378
8.48284 0.93746 7.21389 0.066859 -0.037333 -0.120213
7.94062 1.18208 14.44727 -0.004126 -0.006586 0.007803
5.82459 3.56938 3.47336 0.043844 -0.007591 -0.016956
5.85726 4.11193 10.79327 -0.263535 0.861164 -0.192618
8.26296 3.36034 5.36980 0.009165 0.068482 -0.091540
8.18817 3.43982 12.55414 0.011429 0.016482 0.008998
6.17059 6.58832 9.01652 -0.061020 -0.083740 0.101516
8.54518 5.86533 7.14066 0.075236 0.015479 0.012208
7.97238 6.37684 15.21539 0.004463 0.016950 0.023713
5.89578 8.44666 3.45139 0.049318 -0.009036 -0.000366
5.76001 8.98597 10.84576 0.403872 -0.654090 0.579668
8.36136 8.25931 5.29831 0.010949 0.002952 -0.110868
8.21794 8.33453 12.75378 0.010352 0.001155 0.019307
9.40900 3.75885 15.25774 -0.022091 0.021525 -0.000023
5.29728 2.10053 15.16285 0.024172 -0.019704 -0.000227
5.51720 5.01215 16.23074 -0.004034 -0.012921 -0.023928
0.70693 0.14143 2.41478 -0.016988 -0.015158 0.022927
0.80354 0.27316 10.26625 -0.101779 -0.024804 0.000280
2.94701 2.33916 6.28181 0.005321 0.006447 0.037900
2.89625 1.80793 12.92160 -0.013515 0.020297 -0.016469
1.51405 2.61122 2.51433 0.000522 0.037658 0.012146
1.53129 2.68814 9.71572 -0.029910 -0.177815 -0.067875
4.08418 4.76374 6.26957 0.021159 -0.068569 -0.005518
3.51678 4.24003 13.92869 -0.007812 0.012158 0.005076
4.54227 3.00340 4.30632 0.032149 -0.020719 0.012695
4.37915 3.64663 11.25426 -0.482471 -0.668697 1.144176
2.17960 4.23687 4.54798 -0.037423 0.019655 0.021718
1.95133 3.96857 12.01800 0.021674 0.004325 0.014381
2.61443 0.67776 8.34077 0.024541 -0.005668 -0.010871
1.47610 0.66633 14.93561 -0.002840 -0.001125 0.007891
0.14594 1.40314 7.86828 -0.034423 0.024644 -0.017282
8.73986 2.23597 15.43245 -0.000073 -0.004365 -0.004341
0.50429 5.06347 2.56386 -0.008799 -0.017792 0.024305
0.70026 5.12930 10.09721 -0.301795 0.179621 -0.499103
3.01379 7.22496 6.27768 -0.012507 0.050696 -0.007286
3.74235 6.71118 13.27098 -0.023869 -0.034532 -0.007199
1.62502 7.42434 2.49227 0.003227 0.006989 0.024893
1.41301 7.57706 9.64875 -0.049040 0.132358 0.004338
4.11910 9.66193 6.27926 0.020917 -0.022593 0.027386
3.68085 9.21142 13.84406 -0.013394 0.010938 -0.001263
4.65353 7.88023 4.34164 0.015103 0.004492 0.033007
4.29534 8.47306 11.32413 0.150713 -0.072725 0.030478
2.28489 9.10392 4.49575 -0.011527 0.025781 0.035940
1.84047 8.37243 12.16437 -0.015596 0.001571 0.009220
2.70938 5.61923 8.39061 0.070826 0.018317 -0.071793
0.28934 6.25201 7.65414 -0.019065 0.063755 -0.084155
8.93945 5.20328 15.92854 0.008727 -0.065785 0.003469
5.44646 9.61874 2.44216 0.012311 -0.010987 0.015025
5.61774 0.77526 10.33697 0.068650 -0.057395 0.259194
7.97477 1.89250 6.00260 -0.025654 0.022876 0.043130
7.66185 1.96138 13.03037 0.001488 -0.003798 0.005622
6.34807 2.30089 2.53032 -0.009515 0.026415 0.007700
6.42912 3.15709 9.60395 0.086712 -0.053140 0.205144
8.57548 4.32833 6.63677 -0.011314 -0.088061 -0.031672
9.03030 4.16160 13.72123 0.010159 -0.004860 -0.006511
9.51132 3.20221 4.34874 0.051839 -0.032656 0.005063
9.23204 3.17467 11.40587 1.100075 -0.328674 -1.746093
6.98899 3.94268 4.55149 -0.044287 0.012740 0.015779
6.89335 4.24033 12.04721 0.014991 -0.002464 0.011332
7.40348 0.94330 8.42361 -0.098173 0.025597 0.086974
6.50651 0.95439 15.22733 0.019980 -0.002587 -0.010871
4.96210 1.80524 7.91040 0.078353 0.018112 0.096987
3.83292 1.48506 15.48822 -0.034991 0.001209 -0.010574
5.40975 4.75821 2.47045 -0.007995 -0.002593 -0.007302
5.73783 5.63544 10.25661 -0.196922 0.062436 -0.332557
8.05979 6.77225 5.88408 -0.032909 0.040699 0.008561
8.23502 6.99161 13.70066 0.016506 0.035351 -0.065597
6.38818 7.16377 2.51243 0.008961 0.018024 0.014865
6.32809 8.08806 9.62085 -0.013323 0.130207 -0.043220
8.67768 9.19784 6.59030 0.012370 -0.020347 0.023569
8.65267 9.53247 13.90460 0.006034 -0.001579 -0.011964
9.60864 8.12604 4.27782 0.060080 -0.026514 0.024385
9.13650 8.06737 11.37972 -0.645580 0.474623 1.583160
7.09137 8.85605 4.48321 -0.050650 0.037007 0.003935
6.76924 8.82157 12.15940 -0.009311 -0.005767 -0.007772
7.57319 6.05444 8.42243 -0.025736 -0.005166 0.000480
6.52056 5.64327 15.10797 0.008535 0.004063 -0.055667
5.07830 6.63346 7.82361 0.013088 0.022944 -0.041743
4.07543 5.71759 15.91531 -0.029160 -0.003235 -0.071093
5.57931 3.37151 16.12533 0.013079 0.051044 -0.021055
5.24891 2.52762 13.56575 -0.040359 0.002966 -0.039804
8.05629 7.55316 16.35051 -0.023555 -0.016485 -0.002494
1.18530 3.57339 15.79374 0.014573 0.017146 0.003539
1.72725 6.27545 14.82144 0.025605 -0.041639 0.018619
5.93233 5.39632 17.76922 -0.060022 0.057277 -0.013630
3.54881 6.75680 18.72818 -0.170714 0.121346 0.240198
1.01464 1.08523 2.51103 0.002876 -0.016251 -0.013693
1.95568 2.89529 1.69761 0.007155 -0.015305 -0.005539
0.94436 5.95778 2.56480 0.010577 0.012245 -0.012157
2.05618 7.67303 1.65822 -0.000135 -0.016236 0.000725
5.78160 0.81113 2.52924 0.002076 -0.015307 -0.027854
6.72430 2.56641 1.67514 0.000132 -0.011988 0.003697
5.78424 5.68039 2.53562 0.012821 0.019811 -0.010984
6.77779 7.41649 1.65929 0.003831 -0.018450 0.004525
6.00283 2.17518 13.04147 0.012773 -0.012894 -0.024370
0.78926 0.11034 14.51765 -0.001364 -0.001392 -0.001141
7.47344 8.32597 16.26798 -0.001403 -0.017319 -0.007099
1.47156 2.63949 15.85058 0.009537 -0.012948 0.002753
1.29683 5.93294 15.62611 0.057505 0.019568 0.015823
6.85874 5.26325 18.03133 -0.049384 0.026991 0.029951
4.40232 6.29128 18.76688 0.161904 -0.051020 0.045191
3.36797 6.76595 17.77471 -0.083006 0.022990 -0.150780
-----------------------------------------------------------------------------------
total drift: 0.095959 0.029575 0.005582
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2254215811 eV
energy without entropy= -847.2370174264 energy(sigma->0) = -847.22928686
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.116
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.471 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.968 0.490 2.081
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.116
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
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 0.945 0.470 2.034
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 0.601 0.900 0.440 1.941
29 0.624 0.959 0.477 2.060
30 0.627 0.975 0.492 2.095
31 0.625 0.970 0.491 2.086
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 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.005 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 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.997 0.005 4.235
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 2.997 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 2.969 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 4.188
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 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.985 0.006 4.231
93 1.231 3.007 0.005 4.242
94 1.238 2.970 0.006 4.215
95 1.233 2.988 0.005 4.226
96 1.243 2.987 0.010 4.241
97 1.243 2.956 0.011 4.209
98 1.245 2.960 0.011 4.215
99 1.243 2.960 0.011 4.214
100 1.240 2.965 0.010 4.215
101 1.250 2.939 0.016 4.204
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 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.151 0.006 0.000 0.158
116 0.156 0.006 0.000 0.162
117 0.158 0.006 0.000 0.164
--------------------------------------------------
tot 108.13 239.32 16.12 363.58
total amount of memory used by VASP MPI-rank0 426154. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12088. 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): 1105.800
User time (sec): 918.834
System time (sec): 186.966
Elapsed time (sec): 1107.169
Maximum memory used (kb): 942364.
Average memory used (kb): N/A
Minor page faults: 295617
Major page faults: 0
Voluntary context switches: 23618