./iterations/neb0_image01_iter1_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 2025.06.30 19:26:22
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 0.303 0.088 0.609- 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 0.327 0.589 0.617- 39 1.62 99 1.63 51 1.64 94 1.65
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 1.63
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.839 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 47 1.65 76 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 0.352 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 0.816 0.654 0.650- 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 1.68 86 1.72
29 0.965 0.385 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.544 0.218 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.569 0.514 0.696- 100 1.57 92 1.62 95 1.63 94 1.76
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 0.360 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 0.153 0.067 0.638- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.898 0.228 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 0.380 0.688 0.565- 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 0.188 0.862 0.519- 14 1.63 12 1.63
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 0.915 0.533 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 0.926 0.426 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 0.100 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.394 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 0.843 0.717 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 0.887 0.977 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 1.68
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 0.666 0.582 0.647- 31 1.62 24 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.411 0.592 0.678- 10 1.65 31 1.76
95 0.571 0.348 0.689- 30 1.62 31 1.63
96 0.539 0.261 0.580- 110 0.98 30 1.65
97 0.827 0.776 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.675- 113 0.98 29 1.62
99 0.171 0.641 0.630- 114 0.97 10 1.63
100 0.613 0.548 0.759- 115 0.94 31 1.57
101 0.363 0.696 0.800- 116 0.92 117 1.08
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 0.615 0.223 0.557- 96 0.98
111 0.082 0.011 0.620- 45 0.98
112 0.766 0.854 0.694- 97 0.97
113 0.151 0.272 0.677- 98 0.98
114 0.131 0.609 0.666- 99 0.97
115 0.703 0.541 0.773- 100 0.94
116 0.444 0.651 0.805- 101 0.92
117 0.325 0.704 0.757- 101 1.08
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
0.302684780 0.087730640 0.608640200
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346072440 0.344125310 0.536021270
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.327299010 0.589074670 0.617027060
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347171900 0.838579770 0.539152280
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814701240 0.120867510 0.616806830
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840152160 0.352257980 0.535896760
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.816431190 0.654449410 0.649844770
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.842919400 0.854641780 0.544499560
0.964818920 0.385472380 0.651389450
0.543730980 0.217751070 0.647896540
0.568714870 0.514079810 0.695701030
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.296925980 0.185906860 0.551928700
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360381560 0.435430330 0.594490550
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200387930 0.407406640 0.512883590
0.268303470 0.069554680 0.356021960
0.152595700 0.067262670 0.637959280
0.014977020 0.143995640 0.335854020
0.897894030 0.228359550 0.658680400
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.379885930 0.687917780 0.564912840
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.378220960 0.945227820 0.591027470
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188330520 0.861752830 0.519349350
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.915080300 0.533245780 0.679643090
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786071030 0.200511880 0.556239470
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926380660 0.426250950 0.585757930
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707349370 0.434542690 0.514288920
0.759774050 0.096805540 0.359557990
0.667563740 0.099728300 0.650409250
0.509230030 0.185260820 0.337651730
0.393642980 0.153209100 0.661404200
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.842850580 0.716695950 0.584906870
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887191510 0.977353770 0.593707210
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694576260 0.905045690 0.518964710
0.777189760 0.621330640 0.359507640
0.666285690 0.582050080 0.647258320
0.521155360 0.680751250 0.333947090
0.411114220 0.591959270 0.678130800
0.571102320 0.348041970 0.689254900
0.538743830 0.260784590 0.579651930
0.826681110 0.775874460 0.697956190
0.120832260 0.367380920 0.674576690
0.171412280 0.641239450 0.630395760
0.612858070 0.547944600 0.758569320
0.362790240 0.695712650 0.799806380
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
0.615016430 0.222819860 0.557168800
0.082195510 0.010671290 0.619819310
0.765806430 0.854266440 0.693970400
0.150788040 0.271697600 0.676875680
0.131364440 0.608814970 0.665988960
0.702720800 0.541173610 0.772572830
0.444242570 0.650639700 0.805058610
0.325267430 0.703571690 0.756573190
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
0.30268478 0.08773064 0.60864020
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34607244 0.34412531 0.53602127
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.32729901 0.58907467 0.61702706
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34717190 0.83857977 0.53915228
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81470124 0.12086751 0.61680683
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84015216 0.35225798 0.53589676
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81643119 0.65444941 0.64984477
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84291940 0.85464178 0.54449956
0.96481892 0.38547238 0.65138945
0.54373098 0.21775107 0.64789654
0.56871487 0.51407981 0.69570103
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29692598 0.18590686 0.55192870
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36038156 0.43543033 0.59449055
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20038793 0.40740664 0.51288359
0.26830347 0.06955468 0.35602196
0.15259570 0.06726267 0.63795928
0.01497702 0.14399564 0.33585402
0.89789403 0.22835955 0.65868040
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.37988593 0.68791778 0.56491284
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37822096 0.94522782 0.59102747
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18833052 0.86175283 0.51934935
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91508030 0.53324578 0.67964309
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78607103 0.20051188 0.55623947
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92638066 0.42625095 0.58575793
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70734937 0.43454269 0.51428892
0.75977405 0.09680554 0.35955799
0.66756374 0.09972830 0.65040925
0.50923003 0.18526082 0.33765173
0.39364298 0.15320910 0.66140420
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84285058 0.71669595 0.58490687
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88719151 0.97735377 0.59370721
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69457626 0.90504569 0.51896471
0.77718976 0.62133064 0.35950764
0.66628569 0.58205008 0.64725832
0.52115536 0.68075125 0.33394709
0.41111422 0.59195927 0.67813080
0.57110232 0.34804197 0.68925490
0.53874383 0.26078459 0.57965193
0.82668111 0.77587446 0.69795619
0.12083226 0.36738092 0.67457669
0.17141228 0.64123945 0.63039576
0.61285807 0.54794460 0.75856932
0.36279024 0.69571265 0.79980638
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
0.61501643 0.22281986 0.55716880
0.08219551 0.01067129 0.61981931
0.76580643 0.85426644 0.69397040
0.15078804 0.27169760 0.67687568
0.13136444 0.60881497 0.66598896
0.70272080 0.54117361 0.77257283
0.44424257 0.65063970 0.80505861
0.32526743 0.70357169 0.75657319
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94945736 0.85487543 14.25902784
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37224060 3.35326714 12.55773479
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.18930629 5.74013209 14.45551251
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38295409 8.17138962 12.63108709
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93870959 1.17777170 14.45035304
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18671150 3.43251448 12.55481781
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.95556677 6.37716447 15.22435532
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21367637 8.32790299 12.75636145
9.40150430 3.75616622 15.26054359
5.29828866 2.12183611 15.17871281
5.54173968 5.00935817 16.29866111
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89334177 1.81153593 12.93040897
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51167324 4.24297247 13.92753437
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95264411 3.96990067 12.01567262
2.61443487 0.67776306 8.34076855
1.48694133 0.65542898 14.94590586
0.14594088 1.40313959 7.86828051
8.74936675 2.22520853 15.43135363
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.70173007 6.70329098 13.23459724
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68550606 9.21060235 13.84640244
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83515285 8.39719534 12.16715038
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.91683527 5.19611752 15.92246083
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65972766 1.95385192 13.03140031
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02694959 4.15352566 13.72294934
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89263861 4.23432303 12.04859625
7.40348147 0.94330416 8.42360953
6.50495470 0.97178447 15.23757978
4.96210037 1.80524071 7.91039668
3.83578316 1.49291850 15.49516595
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.21300576 6.98371468 13.70301098
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64507797 9.52364789 13.90918253
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76817334 8.81905482 12.15813916
7.57318572 6.05444458 8.42242995
6.49250097 5.67168224 15.16376080
5.07830460 6.63345802 7.82360556
4.00602852 5.76824055 15.88703138
5.56500376 3.39143233 16.14764324
5.24969228 2.54116850 13.57989993
8.05544527 7.56036902 16.35149427
1.17742821 3.57987725 15.80376683
1.67029611 6.24844240 14.76871014
5.97188515 5.33934752 17.77151929
3.53514419 6.77924669 18.73760793
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
5.99291690 2.17122802 13.05317235
0.80093935 0.10398446 14.52092845
7.46226291 8.32424556 16.25811646
1.46932691 2.64750836 15.85762683
1.28005714 5.93248789 15.60257624
6.84753635 5.27336883 18.09958904
4.32884176 6.34004144 18.86065550
3.16950992 6.85582769 17.72475459
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4230373E+04 (-0.2386383E+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 = 45841.46903499
-Hartree energ DENC = -75945.28375435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.70597246
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01726923
eigenvalues EBANDS = -1938.56086390
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.37303638 eV
energy without entropy = 4230.39030561 energy(sigma->0) = 4230.37879279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4660792E+04 (-0.4557701E+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 = 45841.46903499
-Hartree energ DENC = -75945.28375435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.70597246
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01477576
eigenvalues EBANDS = -6599.38532864
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.41938337 eV
energy without entropy = -430.43415914 energy(sigma->0) = -430.42430863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5127266E+03 (-0.5105136E+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 = 45841.46903499
-Hartree energ DENC = -75945.28375435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.70597246
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01163921
eigenvalues EBANDS = -7112.10879116
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.14598244 eV
energy without entropy = -943.15762165 energy(sigma->0) = -943.14986218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1220789E+02 (-0.1216340E+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 = 45841.46903499
-Hartree energ DENC = -75945.28375435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.70597246
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01162803
eigenvalues EBANDS = -7124.31666999
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.35387246 eV
energy without entropy = -955.36550048 energy(sigma->0) = -955.35774846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3955619E+00 (-0.3950393E+00)
number of electron 559.9999716 magnetization
augmentation part 51.9187932 magnetization
Broyden mixing:
rms(total) = 0.81360E+01 rms(broyden)= 0.81303E+01
rms(prec ) = 0.84482E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.46903499
-Hartree energ DENC = -75945.28375435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.70597246
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01162652
eigenvalues EBANDS = -7124.71223036
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.74943433 eV
energy without entropy = -955.76106085 energy(sigma->0) = -955.75330984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1084489E+03 (-0.4723287E+02)
number of electron 559.9999758 magnetization
augmentation part 42.2660952 magnetization
Broyden mixing:
rms(total) = 0.37699E+01 rms(broyden)= 0.37676E+01
rms(prec ) = 0.38028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
1.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.46903499
-Hartree energ DENC = -77255.47806942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.79213002
PAW double counting = 45943.36846742 -45546.80744551
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5766.37345919
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.30057487 eV
energy without entropy = -847.31217069 energy(sigma->0) = -847.30444015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4938373E+00 (-0.1442094E+01)
number of electron 559.9999758 magnetization
augmentation part 41.5845135 magnetization
Broyden mixing:
rms(total) = 0.14634E+01 rms(broyden)= 0.14632E+01
rms(prec ) = 0.14916E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2779
1.2779 1.2779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.46903499
-Hartree energ DENC = -77466.46519143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.94222032
PAW double counting = 65639.84590383 -65242.98363573
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5566.34383644
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80673762 eV
energy without entropy = -846.81833345 energy(sigma->0) = -846.81060289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3473756E+00 (-0.9535099E-01)
number of electron 559.9999757 magnetization
augmentation part 41.7964118 magnetization
Broyden mixing:
rms(total) = 0.59591E+00 rms(broyden)= 0.59589E+00
rms(prec ) = 0.61345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5592
1.0863 1.0863 2.5051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.46903499
-Hartree energ DENC = -77566.33031426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.91751898
PAW double counting = 75687.48458608 -75290.68809136
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5470.04086326
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45936200 eV
energy without entropy = -846.47095784 energy(sigma->0) = -846.46322728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.5165993E-01 (-0.4258348E-01)
number of electron 559.9999757 magnetization
augmentation part 41.7226628 magnetization
Broyden mixing:
rms(total) = 0.87735E-01 rms(broyden)= 0.87690E-01
rms(prec ) = 0.98712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
2.5209 1.0358 1.0358 1.3998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.46903499
-Hartree energ DENC = -77694.02483918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84228818
PAW double counting = 83587.76913694 -83191.55741793
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5347.63467190
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40770208 eV
energy without entropy = -846.41929791 energy(sigma->0) = -846.41156736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.4582427E-02 (-0.7195660E-02)
number of electron 559.9999758 magnetization
augmentation part 41.6810340 magnetization
Broyden mixing:
rms(total) = 0.59081E-01 rms(broyden)= 0.59053E-01
rms(prec ) = 0.67984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3856
2.5508 1.6579 1.0258 1.0258 0.6676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.46903499
-Hartree energ DENC = -77718.03675550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38329989
PAW double counting = 83125.79288568 -82729.54391179
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5324.20560462
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41228450 eV
energy without entropy = -846.42388034 energy(sigma->0) = -846.41614978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1300533E-02 (-0.7076182E-03)
number of electron 559.9999758 magnetization
augmentation part 41.6935485 magnetization
Broyden mixing:
rms(total) = 0.32935E-01 rms(broyden)= 0.32932E-01
rms(prec ) = 0.42561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
2.5122 2.2385 1.0258 1.0258 1.0144 1.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.46903499
-Hartree energ DENC = -77729.84501927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49411252
PAW double counting = 82910.25265059 -82513.91997800
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5312.59055163
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41098397 eV
energy without entropy = -846.42257981 energy(sigma->0) = -846.41484925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5102496E-04 (-0.6717688E-03)
number of electron 559.9999758 magnetization
augmentation part 41.6941320 magnetization
Broyden mixing:
rms(total) = 0.11854E-01 rms(broyden)= 0.11842E-01
rms(prec ) = 0.21739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5174
2.9947 2.5159 1.1564 1.1564 0.9126 0.9429 0.9429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.46903499
-Hartree energ DENC = -77747.74981580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63889450
PAW double counting = 82603.50266538 -82207.10261505
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5294.89796584
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41103500 eV
energy without entropy = -846.42263083 energy(sigma->0) = -846.41490028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2761726E-02 (-0.4823130E-03)
number of electron 559.9999758 magnetization
augmentation part 41.6989693 magnetization
Broyden mixing:
rms(total) = 0.13435E-01 rms(broyden)= 0.13428E-01
rms(prec ) = 0.17784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5225
3.1529 2.5444 1.1753 1.1753 1.1678 1.1678 0.8983 0.8983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.46903499
-Hartree energ DENC = -77762.42498601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71984680
PAW double counting = 82500.58640124 -82104.13536775
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5280.35749283
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41379672 eV
energy without entropy = -846.42539256 energy(sigma->0) = -846.41766200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4109090E-02 (-0.3263337E-03)
number of electron 559.9999758 magnetization
augmentation part 41.6980930 magnetization
Broyden mixing:
rms(total) = 0.91135E-02 rms(broyden)= 0.91034E-02
rms(prec ) = 0.12050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5880
3.4209 2.4848 1.9573 1.2211 1.2211 0.8926 1.0509 1.0217 1.0217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.46903499
-Hartree energ DENC = -77770.73147945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74642055
PAW double counting = 82557.75996755 -82161.31213800
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5272.07847828
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41790581 eV
energy without entropy = -846.42950165 energy(sigma->0) = -846.42177109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4500312E-02 (-0.1335141E-03)
number of electron 559.9999758 magnetization
augmentation part 41.6955833 magnetization
Broyden mixing:
rms(total) = 0.43485E-02 rms(broyden)= 0.43419E-02
rms(prec ) = 0.60945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7208
4.8173 2.7526 2.4575 1.1111 1.1111 1.0890 1.0890 0.9040 0.9383 0.9383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.46903499
-Hartree energ DENC = -77779.08012730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78300581
PAW double counting = 82640.94743093 -82244.50884491
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5263.76167248
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42240612 eV
energy without entropy = -846.43400196 energy(sigma->0) = -846.42627140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2331675E-02 (-0.3748762E-04)
number of electron 559.9999758 magnetization
augmentation part 41.6948970 magnetization
Broyden mixing:
rms(total) = 0.38791E-02 rms(broyden)= 0.38779E-02
rms(prec ) = 0.45648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7432
5.4178 2.8272 2.4681 1.0894 1.0894 1.2471 1.1506 1.0544 1.0544 0.8884
0.8884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.46903499
-Hartree energ DENC = -77783.60968373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78511345
PAW double counting = 82658.99716945 -82262.56135642
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5259.23378237
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42473780 eV
energy without entropy = -846.43633364 energy(sigma->0) = -846.42860308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1084995E-02 (-0.3302719E-04)
number of electron 559.9999758 magnetization
augmentation part 41.6953531 magnetization
Broyden mixing:
rms(total) = 0.28592E-02 rms(broyden)= 0.28562E-02
rms(prec ) = 0.33217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7124
5.6817 2.8394 2.4405 1.3694 1.1944 1.1944 1.0134 1.0134 1.0507 1.0507
0.8505 0.8505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.46903499
-Hartree energ DENC = -77784.81568522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78024538
PAW double counting = 82648.57583797 -82252.14013044
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5258.02389230
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42582279 eV
energy without entropy = -846.43741863 energy(sigma->0) = -846.42968807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.7391545E-03 (-0.4046322E-05)
number of electron 559.9999758 magnetization
augmentation part 41.6954559 magnetization
Broyden mixing:
rms(total) = 0.14663E-02 rms(broyden)= 0.14659E-02
rms(prec ) = 0.18336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8540
6.7273 3.1959 2.4860 2.4860 1.1925 1.1925 1.0538 1.0538 0.8767 0.9592
0.9592 0.9594 0.9594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.46903499
-Hartree energ DENC = -77785.45824086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77805163
PAW double counting = 82637.11139208 -82240.67664484
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5257.37892178
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42656195 eV
energy without entropy = -846.43815779 energy(sigma->0) = -846.43042723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.5801603E-03 (-0.4609195E-05)
number of electron 559.9999758 magnetization
augmentation part 41.6956124 magnetization
Broyden mixing:
rms(total) = 0.73515E-03 rms(broyden)= 0.73421E-03
rms(prec ) = 0.88922E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8655
7.2590 3.3877 2.5515 2.5515 0.9828 0.9828 1.2201 1.2201 1.0880 1.0880
1.0208 1.0208 0.8716 0.8716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.46903499
-Hartree energ DENC = -77786.17085080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77655786
PAW double counting = 82632.00727247 -82235.57323814
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5256.66468533
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42714211 eV
energy without entropy = -846.43873795 energy(sigma->0) = -846.43100739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.1053751E-03 (-0.2904682E-05)
number of electron 559.9999758 magnetization
augmentation part 41.6955180 magnetization
Broyden mixing:
rms(total) = 0.65699E-03 rms(broyden)= 0.65588E-03
rms(prec ) = 0.73841E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8260
7.4876 3.5705 2.7986 2.4729 1.2165 1.2165 0.9725 0.9725 1.1862 1.1192
0.9445 0.9445 0.9297 0.7792 0.7792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.46903499
-Hartree energ DENC = -77786.29259175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77777140
PAW double counting = 82632.68456510 -82236.24985109
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5256.54494297
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42724748 eV
energy without entropy = -846.43884332 energy(sigma->0) = -846.43111276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3852139E-04 (-0.3056408E-06)
number of electron 559.9999758 magnetization
augmentation part 41.6956245 magnetization
Broyden mixing:
rms(total) = 0.56293E-03 rms(broyden)= 0.56289E-03
rms(prec ) = 0.61513E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8271
7.5742 3.7593 2.7679 2.4349 1.5801 0.9724 0.9724 1.1966 1.1966 1.0289
1.0289 0.8974 0.9213 0.9213 0.9905 0.9905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.46903499
-Hartree energ DENC = -77786.32799562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77767762
PAW double counting = 82632.65810852 -82236.22251426
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5256.51036409
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42728601 eV
energy without entropy = -846.43888184 energy(sigma->0) = -846.43115129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2222301E-04 (-0.1984597E-06)
number of electron 559.9999758 magnetization
augmentation part 41.6956601 magnetization
Broyden mixing:
rms(total) = 0.26977E-03 rms(broyden)= 0.26967E-03
rms(prec ) = 0.31027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9092
7.8317 4.6833 2.9217 2.5088 2.2744 0.9845 0.9845 1.2049 1.2049 1.0064
1.0064 1.0446 1.0446 1.0189 1.0189 0.8588 0.8588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.46903499
-Hartree energ DENC = -77786.35485082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77810590
PAW double counting = 82635.02161312 -82238.58554984
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5256.48442841
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42730823 eV
energy without entropy = -846.43890407 energy(sigma->0) = -846.43117351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1278635E-04 (-0.1652667E-06)
number of electron 559.9999758 magnetization
augmentation part 41.6956058 magnetization
Broyden mixing:
rms(total) = 0.10467E-03 rms(broyden)= 0.10449E-03
rms(prec ) = 0.12782E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8985
7.8952 4.7596 2.8985 2.4907 2.4907 0.9827 0.9827 1.1191 1.1191 1.2562
1.2562 1.2870 0.9916 0.9916 0.9779 0.8959 0.8893 0.8893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.46903499
-Hartree energ DENC = -77786.40917553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77926218
PAW double counting = 82635.75737405 -82239.32098508
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5256.43159847
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42732102 eV
energy without entropy = -846.43891685 energy(sigma->0) = -846.43118629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2714820E-05 (-0.7151705E-07)
number of electron 559.9999758 magnetization
augmentation part 41.6956058 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.46903499
-Hartree energ DENC = -77786.43658759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77947799
PAW double counting = 82635.93215286 -82239.49593390
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5256.40423490
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42732373 eV
energy without entropy = -846.43891957 energy(sigma->0) = -846.43118901
--------------------------------------------------------------------------------------------------------
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 -90.2611 2 -90.2704 3 -90.1955 4 -89.9487 5 -89.9983
6 -90.2036 7 -90.3248 8 -90.1329 9 -90.2100 10 -89.9147
11 -89.9198 12 -90.3763 13 -90.1904 14 -90.2615 15 -90.4180
16 -90.2510 17 -91.1568 18 -89.9665 19 -90.3474 20 -90.1750
21 -90.4214 22 -90.2011 23 -90.1414 24 -90.6046 25 -89.9438
26 -90.5347 27 -90.1688 28 -91.1576 29 -90.7429 30 -90.7103
31 -90.5749 32 -75.4403 33 -76.2572 34 -76.1276 35 -75.9403
36 -76.4568 37 -76.0691 38 -76.1192 39 -75.7765 40 -76.0516
41 -76.1727 42 -76.0579 43 -75.6303 44 -76.1582 45 -76.2608
46 -76.1589 47 -76.7232 48 -75.4700 49 -75.9103 50 -76.0779
51 -76.0648 52 -76.4214 53 -76.1593 54 -76.1359 55 -76.1553
56 -76.0382 57 -76.2873 58 -76.0370 59 -76.2965 60 -76.0781
61 -76.0341 62 -76.4845 63 -75.4738 64 -76.4733 65 -76.1107
66 -76.8918 67 -76.5141 68 -76.3845 69 -76.0915 70 -76.5439
71 -76.0608 72 -76.3169 73 -76.0461 74 -76.4977 75 -76.2375
76 -76.7603 77 -76.2566 78 -76.3570 79 -75.5023 80 -76.0644
81 -76.0655 82 -76.4762 83 -76.4960 84 -76.1985 85 -76.1348
86 -76.9068 87 -76.0360 88 -76.4771 89 -76.0280 90 -76.4374
91 -76.1415 92 -76.2654 93 -76.1536 94 -75.7426 95 -76.7070
96 -76.5704 97 -76.2617 98 -76.3494 99 -75.9477 100 -76.8035
101 -74.7515 102 -38.9285 103 -40.6697 104 -38.9643 105 -40.6182
106 -38.9476 107 -40.7242 108 -38.9782 109 -40.7030 110 -40.4721
111 -40.2747 112 -40.5355 113 -40.2504 114 -40.1123 115 -41.4934
116 -39.7370 117 -38.0166
E-fermi : -1.2515 XC(G=0): -6.1531 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8945 2.00000
3 -21.8291 2.00000
4 -21.8004 2.00000
5 -21.6324 2.00000
6 -21.5892 2.00000
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255 -3.1215 2.00000
256 -3.1121 2.00000
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258 -3.0732 2.00000
259 -3.0542 2.00000
260 -3.0323 2.00000
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262 -2.9986 2.00000
263 -2.9870 2.00000
264 -2.9559 2.00000
265 -2.9467 2.00000
266 -2.9199 2.00000
267 -2.8489 2.00000
268 -2.8264 2.00000
269 -2.8049 2.00000
270 -2.7716 2.00000
271 -2.7429 2.00000
272 -2.6972 2.00000
273 -2.6556 2.00000
274 -2.6242 2.00000
275 -2.5610 2.00000
276 -2.5336 2.00000
277 -2.4964 2.00000
278 -2.4215 2.00000
279 -2.3949 2.00000
280 -1.4199 1.99993
281 2.5747 -0.00000
282 3.1324 -0.00000
283 3.6230 -0.00000
284 3.9912 -0.00000
285 4.3982 0.00000
286 4.4445 0.00000
287 4.4712 0.00000
288 4.5817 0.00000
289 4.6277 0.00000
290 4.7736 0.00000
291 4.8590 0.00000
292 5.0094 0.00000
293 5.1618 0.00000
294 5.2123 0.00000
295 5.2548 0.00000
296 5.2809 0.00000
297 5.3308 0.00000
298 5.3904 0.00000
299 5.4372 0.00000
300 5.4928 0.00000
301 5.5647 0.00000
302 5.6627 0.00000
303 5.6984 0.00000
304 5.7622 0.00000
305 5.8546 0.00000
306 5.9133 0.00000
307 5.9811 0.00000
308 6.0140 0.00000
309 6.0864 0.00000
310 6.1161 0.00000
311 6.2025 0.00000
312 6.2361 0.00000
313 6.2566 0.00000
314 6.2967 0.00000
315 6.3565 0.00000
316 6.3751 0.00000
317 6.3890 0.00000
318 6.4362 0.00000
319 6.4578 0.00000
320 6.5028 0.00000
321 6.5571 0.00000
322 6.5630 0.00000
323 6.5938 0.00000
324 6.5992 0.00000
325 6.6533 0.00000
326 6.6607 0.00000
327 6.6916 0.00000
328 6.7677 0.00000
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330 6.8203 0.00000
331 6.8345 0.00000
332 6.8695 0.00000
333 6.8798 0.00000
334 6.8993 0.00000
335 6.9209 0.00000
336 6.9357 0.00000
337 7.0037 0.00000
338 7.0546 0.00000
339 7.0777 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9274 2.00000
3 -21.8371 2.00000
4 -21.7558 2.00000
5 -21.6553 2.00000
6 -21.5516 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.204 26.799 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.799 37.401 -0.003 -0.001 -0.002 -0.005 -0.002 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.014 0.074 -0.082 -0.007 -0.033
-7.078 3.882 -0.118 -0.009 -0.041 0.047 0.004 0.019
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0.014 -0.009 0.057 6.441 0.023 -0.014 -2.147 -0.010
0.074 -0.041 -0.119 0.023 5.975 0.046 -0.010 -1.964
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-0.033 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57488.84149 57463.76382-69111.32475 -69.78624 416.44863 -142.05704
Hartree 67462.16509 67183.27130-56858.92750 6.29176 446.56741 -104.06902
E(xc) -2610.94168 -2609.51000 -2611.17176 0.50137 -0.22763 -0.20556
Local ************************118067.94450 65.73973 -882.88277 223.02344
n-local -802.81216 -795.57391 -778.16905 -9.22318 -3.55819 -0.05233
augment 335.59589 332.32187 329.64814 1.04716 1.64522 1.43944
Kinetic 10533.19293 10479.93980 10437.16598 14.05021 25.42688 19.16165
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4638157 -23.3106558 -41.2372439 8.6208256 3.4195478 -2.7594328
in kB -12.5781672 -16.7893048 -29.7007800 6.2090775 2.4629007 -1.9874584
external PRESSURE = -19.6894173 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
-----------------------------------------------------------------------------------------------
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0.993E+02 -.981E+02 -.654E+03 -.129E+03 0.119E+03 0.680E+03 0.247E+02 -.181E+02 -.293E+02 -.549E-03 0.433E-03 0.715E-03
-.120E+02 -.497E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.472E-05 -.388E-04 -.554E-04
-.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.660E-05 -.349E-04 -.880E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.531E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.155E-04 0.183E-05 -.338E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.108E-04 0.361E-04 -.120E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.135E-04 -.477E-04 -.271E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.104E-04 -.429E-04 -.436E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.284E-04 -.177E-04 0.450E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.148E-05 0.513E-04 -.724E-04
-.349E+02 0.378E+02 -.269E+02 0.408E+02 -.407E+02 0.225E+02 -.583E+01 0.288E+01 0.437E+01 0.199E-04 -.468E-04 0.154E-04
0.461E+02 0.540E+02 -.968E+02 -.519E+02 -.586E+02 0.934E+02 0.583E+01 0.460E+01 0.334E+01 0.499E-04 -.126E-04 0.127E-03
0.475E+02 -.763E+02 -.145E+03 -.525E+02 0.829E+02 0.145E+03 0.498E+01 -.662E+01 0.538E+00 0.311E-04 -.794E-04 0.119E-03
-.265E+02 0.753E+02 -.164E+03 0.291E+02 -.830E+02 0.164E+03 -.262E+01 0.773E+01 -.565E+00 0.136E-04 0.159E-04 0.190E-03
0.287E+02 -.220E+01 -.206E+03 -.322E+02 -.367E+00 0.213E+03 0.351E+01 0.257E+01 -.706E+01 0.164E-04 0.594E-04 0.189E-03
-.893E+02 0.518E+01 -.172E+03 0.996E+02 -.583E+01 0.176E+03 -.873E+01 0.564E+00 -.353E+01 -.348E-04 0.513E-04 0.549E-04
-.629E+02 0.281E+02 -.125E+03 0.746E+02 -.347E+02 0.126E+03 -.883E+01 0.482E+01 -.183E+01 -.826E-04 0.441E-04 0.656E-04
0.409E+02 -.266E+02 -.681E+02 -.409E+02 0.264E+02 0.663E+02 0.220E+01 -.573E+00 0.522E+01 -.567E-04 0.581E-04 0.148E-03
-----------------------------------------------------------------------------------------------
-.127E+03 -.243E+02 0.103E+03 -.583E-12 0.572E-12 0.256E-12 0.127E+03 0.243E+02 -.103E+03 -.622E-03 0.394E-03 0.210E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.007826 0.082018 0.101063
3.65212 1.18156 7.18930 -0.085898 -0.052825 -0.056643
2.94946 0.85488 14.25903 0.026586 -0.023471 -0.052576
0.98910 3.84707 3.50002 -0.006950 -0.018841 -0.009583
0.92085 3.69558 10.83033 -0.053321 0.531767 -0.580521
3.43530 3.58730 5.34971 -0.010488 0.012016 -0.059412
3.37224 3.35327 12.55773 -0.012792 0.078071 0.099098
1.26609 6.12413 8.94221 -0.114806 -0.241049 0.262784
3.70954 6.05660 7.17783 -0.031600 0.002891 0.061861
3.18931 5.74013 14.45551 0.446586 -0.089515 0.349423
1.11662 8.70475 3.42756 0.000539 -0.008782 -0.017760
0.87078 8.50959 10.85368 0.362802 -0.176382 -0.031870
3.51474 8.46827 5.34655 -0.020093 -0.031626 -0.068774
3.38295 8.17139 12.63109 0.018002 -0.054619 0.050673
6.09869 1.66134 9.05363 0.036526 -0.032844 -0.210552
8.48284 0.93746 7.21389 0.073663 -0.032765 -0.090565
7.93871 1.17777 14.45035 0.006247 -0.016661 -0.050798
5.82459 3.56938 3.47336 0.043639 -0.009151 0.012148
5.85726 4.11193 10.79327 -0.273581 0.845431 -0.159384
8.26296 3.36034 5.36980 0.010112 0.064559 -0.063511
8.18671 3.43251 12.55482 0.021457 0.002923 -0.011324
6.17059 6.58832 9.01652 -0.061981 -0.077015 0.126691
8.54518 5.86533 7.14066 0.076476 0.018028 0.038045
7.95557 6.37716 15.22436 0.092824 0.106524 -0.077710
5.89578 8.44666 3.45139 0.048882 -0.007369 0.028274
5.76001 8.98597 10.84576 0.374135 -0.667001 0.579533
8.36136 8.25931 5.29831 0.011827 0.001530 -0.082676
8.21368 8.32790 12.75636 0.020223 0.004493 -0.050296
9.40150 3.75617 15.26054 0.086124 -0.029081 -0.058108
5.29829 2.12184 15.17871 -0.109715 -0.158835 -0.126579
5.54174 5.00936 16.29866 -2.813084 0.912280 -2.676680
0.70693 0.14143 2.41478 -0.017428 -0.012516 0.013280
0.80354 0.27316 10.26625 -0.115192 0.005257 -0.061771
2.94701 2.33916 6.28181 0.005370 0.013797 0.023806
2.89334 1.81154 12.93041 0.023236 -0.040474 -0.023792
1.51405 2.61122 2.51433 0.001695 0.034848 0.002711
1.53129 2.68814 9.71572 -0.029438 -0.184353 -0.083841
4.08418 4.76374 6.26957 0.020504 -0.074971 -0.018785
3.51167 4.24297 13.92753 -0.029388 -0.201646 -0.196991
4.54227 3.00340 4.30632 0.039107 -0.019968 -0.001452
4.37915 3.64663 11.25426 -0.463767 -0.696793 1.126808
2.17960 4.23687 4.54798 -0.044084 0.020565 0.007992
1.95264 3.96990 12.01567 -0.030279 -0.007881 -0.023399
2.61443 0.67776 8.34077 0.035308 -0.005511 -0.027442
1.48694 0.65543 14.94591 -0.050195 0.006298 0.029156
0.14594 1.40314 7.86828 -0.044726 0.025711 -0.037598
8.74937 2.22521 15.43135 -0.021142 0.030874 0.026074
0.50429 5.06347 2.56386 -0.009351 -0.014337 0.013896
0.70026 5.12930 10.09721 -0.307633 0.192986 -0.519263
3.01379 7.22496 6.27768 -0.012908 0.057114 -0.020414
3.70173 6.70329 13.23460 -0.015559 0.079174 -0.088943
1.62502 7.42434 2.49227 0.004610 0.003326 0.015213
1.41301 7.57706 9.64875 -0.036064 0.131473 0.027670
4.11910 9.66193 6.27926 0.020817 -0.029979 0.013360
3.68551 9.21060 13.84640 0.001325 0.033268 -0.010363
4.65353 7.88023 4.34164 0.021982 0.004584 0.018859
4.29534 8.47306 11.32413 0.193835 -0.003276 -0.063230
2.28489 9.10392 4.49575 -0.018010 0.026027 0.022062
1.83515 8.39720 12.16715 -0.048869 0.013202 -0.025543
2.70938 5.61923 8.39061 0.075789 0.020695 -0.085277
0.28934 6.25201 7.65414 -0.023109 0.066058 -0.095406
8.91684 5.19612 15.92246 0.031537 -0.060561 0.136661
5.44646 9.61874 2.44216 0.012091 -0.008442 0.004367
5.61774 0.77526 10.33697 0.072188 -0.049360 0.251758
7.97477 1.89250 6.00260 -0.027328 0.030003 0.028764
7.65973 1.95385 13.03140 0.009663 0.002360 0.007048
6.34807 2.30089 2.53032 -0.008491 0.023671 -0.002226
6.42912 3.15709 9.60395 0.088832 -0.059278 0.188078
8.57548 4.32833 6.63677 -0.012186 -0.093375 -0.044625
9.02695 4.15353 13.72295 -0.014514 -0.008219 -0.024461
9.51132 3.20221 4.34874 0.058664 -0.030533 -0.008551
9.23204 3.17467 11.40587 1.086364 -0.338891 -1.735674
6.98899 3.94268 4.55149 -0.051658 0.013896 0.001206
6.89264 4.23432 12.04860 0.003901 0.018284 -0.002216
7.40348 0.94330 8.42361 -0.093917 0.023703 0.074464
6.50495 0.97178 15.23758 0.016909 0.005119 0.033513
4.96210 1.80524 7.91040 0.072122 0.016425 0.084078
3.83578 1.49292 15.49517 0.023542 0.020840 0.038064
5.40975 4.75821 2.47045 -0.008297 0.001508 -0.019258
5.73783 5.63544 10.25661 -0.183758 0.057771 -0.332162
8.05979 6.77225 5.88408 -0.033720 0.046531 -0.004526
8.21301 6.98371 13.70301 -0.000542 0.003661 -0.019758
6.38818 7.16377 2.51243 0.010042 0.013673 0.003888
6.32809 8.08806 9.62085 -0.014350 0.122644 -0.059589
8.67768 9.19784 6.59030 0.011102 -0.028092 0.008751
8.64508 9.52365 13.90918 -0.006755 0.033167 0.027695
9.60864 8.12604 4.27782 0.067012 -0.025139 0.010792
9.13650 8.06737 11.37972 -0.705754 0.429988 1.661795
7.09137 8.85605 4.48321 -0.057866 0.037305 -0.010418
6.76817 8.81905 12.15814 -0.008037 0.001384 -0.000476
7.57319 6.05444 8.42243 -0.019198 -0.007116 -0.013050
6.49250 5.67168 15.16376 0.172039 0.054182 -0.366739
5.07830 6.63346 7.82361 0.006550 0.020970 -0.054465
4.00603 5.76824 15.88703 2.031524 -0.923288 1.010403
5.56500 3.39143 16.14764 0.005084 -0.518525 -0.086587
5.24969 2.54117 13.57990 -0.004116 0.029264 -0.038881
8.05545 7.56037 16.35149 0.009146 0.016422 0.034410
1.17743 3.57988 15.80377 -0.027432 0.006694 0.014297
1.67030 6.24844 14.76871 -0.093421 0.057645 -0.025145
5.97189 5.33935 17.77152 -1.404053 0.758731 1.425504
3.53514 6.77925 18.73761 -5.094787 2.573195 -2.677225
1.01464 1.08523 2.51103 0.002922 -0.016904 -0.011047
1.95568 2.89529 1.69761 0.007264 -0.015277 -0.001456
0.94436 5.95778 2.56480 0.010404 0.011529 -0.009076
2.05618 7.67303 1.65822 -0.000187 -0.015314 0.004952
5.78160 0.81113 2.52924 0.002068 -0.016008 -0.025034
6.72430 2.56641 1.67514 0.000603 -0.012073 0.008219
5.78424 5.68039 2.53562 0.012794 0.019127 -0.007384
6.77779 7.41649 1.65929 0.004492 -0.017342 0.009830
5.99292 2.17123 13.05317 0.031080 -0.005895 -0.021157
0.80094 0.10398 14.52093 0.006833 0.003705 0.000878
7.46226 8.32425 16.25812 0.007141 0.005262 0.013002
1.46933 2.64751 15.85763 0.011629 -0.002614 0.002577
1.28006 5.93249 15.60258 0.014311 -0.002490 0.032703
6.84754 5.27337 18.09959 1.601947 -0.090161 0.562580
4.32884 6.34004 18.86066 2.922224 -1.736967 -0.617901
3.16951 6.85583 17.72475 2.149738 -0.785044 3.407165
-----------------------------------------------------------------------------------
total drift: 0.084389 0.021019 0.000946
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4273237300 eV
energy without entropy= -846.4389195688 energy(sigma->0) = -846.43118901
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.983 0.500 2.114
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.605 0.924 0.471 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.977 0.498 2.100
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.623 0.985 0.516 2.124
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 2.049
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 0.620 0.948 0.473 2.040
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.438 1.938
29 0.624 0.960 0.478 2.062
30 0.626 0.973 0.491 2.090
31 0.623 0.968 0.494 2.085
32 1.239 2.973 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 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.237 3.000 0.006 4.243
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 3.006 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 3.005 0.005 4.240
47 1.236 2.962 0.006 4.204
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 1.235 2.990 0.006 4.231
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 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.233 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.955 0.006 4.201
63 1.239 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 2.992 0.007 4.241
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 2.997 0.007 4.245
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 1.243 2.969 0.008 4.220
79 1.239 2.972 0.009 4.221
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.973 0.005 4.208
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 1.233 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.991 0.007 4.238
93 1.231 3.007 0.005 4.242
94 1.238 2.930 0.005 4.174
95 1.232 2.997 0.005 4.234
96 1.244 2.986 0.010 4.240
97 1.244 2.955 0.011 4.210
98 1.245 2.959 0.011 4.214
99 1.244 2.960 0.011 4.215
100 1.234 3.025 0.011 4.269
101 1.240 2.937 0.013 4.190
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.152 0.006 0.000 0.158
115 0.160 0.007 0.001 0.168
116 0.173 0.008 0.001 0.182
117 0.127 0.003 0.000 0.130
--------------------------------------------------
tot 108.12 239.38 16.14 363.63
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1022.628
User time (sec): 830.263
System time (sec): 192.365
Elapsed time (sec): 1024.811
Maximum memory used (kb): 943348.
Average memory used (kb): N/A
Minor page faults: 235782
Major page faults: 0
Voluntary context switches: 23358