./iterations/neb0_image01_iter31_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 05:52:58
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 0.609- 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- 43 1.64 39 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 0.588 0.619- 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 1.63
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.838 0.539- 57 1.62 51 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 0.655 0.650- 92 1.63 97 1.63 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 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.216 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.566 0.515 0.694- 94 1.63 92 1.63 95 1.64 100 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 0.298 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 0.152 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 0.382 0.688 0.566- 14 1.63 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 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.188 0.861 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 0.917 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 0.926 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 0.099 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 0.843 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 0.978 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 1.68
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.668 0.581 0.646- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.587 0.680- 31 1.63 10 1.66
95 0.570 0.347 0.689- 30 1.62 31 1.64
96 0.539 0.261 0.580- 110 0.98 30 1.65
97 0.827 0.776 0.698- 112 0.97 24 1.63
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.176 0.642 0.632- 114 0.97 10 1.63
100 0.611 0.550 0.760- 115 0.97 31 1.65
101 0.362 0.695 0.799- 116 0.97 117 0.99
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 0.082 0.011 0.620- 45 0.98
112 0.767 0.855 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.130 0.609 0.666- 99 0.97
115 0.707 0.539 0.770- 100 0.97
116 0.449 0.646 0.800- 101 0.97
117 0.343 0.696 0.758- 101 0.99
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
0.302321020 0.087552440 0.608514950
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346090560 0.344192810 0.536011870
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331995350 0.588374130 0.618643250
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347326880 0.838172420 0.539283210
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814524260 0.121082650 0.616754280
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840105910 0.352500960 0.535866700
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817568660 0.654971470 0.649737510
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843010450 0.855080630 0.544404410
0.965200050 0.385780870 0.651293370
0.543297060 0.216266790 0.647672590
0.565502050 0.514739690 0.693810000
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297848700 0.185694460 0.551745650
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360665820 0.434982870 0.594751190
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200162730 0.407134440 0.513049990
0.268303470 0.069554680 0.356021960
0.151948460 0.068071450 0.637814840
0.014977020 0.143995640 0.335854020
0.897293880 0.229046900 0.658635240
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.381626530 0.688068880 0.565990410
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377944160 0.945159500 0.591000490
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188353390 0.861477270 0.519403380
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916517540 0.533769250 0.679907390
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786003510 0.200741560 0.556155340
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.925954020 0.426816970 0.585738750
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707365300 0.434950990 0.514261580
0.759774050 0.096805540 0.359557990
0.667585070 0.098946780 0.650307530
0.509230030 0.185260820 0.337651730
0.393277460 0.152047320 0.661374600
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.843300130 0.717381340 0.584774230
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887371380 0.977749330 0.593612480
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694421050 0.905243630 0.519010550
0.777189760 0.621330640 0.359507640
0.668197470 0.580933660 0.646002470
0.521155360 0.680751250 0.333947090
0.418419000 0.587181880 0.679787070
0.570427240 0.346717950 0.688829420
0.538952260 0.261146530 0.579586770
0.826959860 0.775920980 0.697941770
0.121270330 0.367082320 0.674362430
0.176328490 0.641966870 0.631500040
0.610582220 0.549874740 0.760011110
0.362077440 0.694857570 0.799468320
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
0.615509140 0.223491750 0.557160020
0.081687630 0.011194480 0.619727800
0.766561280 0.854708830 0.694309370
0.150803940 0.271209590 0.676663160
0.130184820 0.609432850 0.665802450
0.707023980 0.538769150 0.769974200
0.448739740 0.645747690 0.800477490
0.343049930 0.695826010 0.758053230
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
0.30232102 0.08755244 0.60851495
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34609056 0.34419281 0.53601187
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33199535 0.58837413 0.61864325
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34732688 0.83817242 0.53928321
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81452426 0.12108265 0.61675428
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84010591 0.35250096 0.53586670
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81756866 0.65497147 0.64973751
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84301045 0.85508063 0.54440441
0.96520005 0.38578087 0.65129337
0.54329706 0.21626679 0.64767259
0.56550205 0.51473969 0.69381000
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29784870 0.18569446 0.55174565
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36066582 0.43498287 0.59475119
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20016273 0.40713444 0.51304999
0.26830347 0.06955468 0.35602196
0.15194846 0.06807145 0.63781484
0.01497702 0.14399564 0.33585402
0.89729388 0.22904690 0.65863524
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38162653 0.68806888 0.56599041
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37794416 0.94515950 0.59100049
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18835339 0.86147727 0.51940338
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91651754 0.53376925 0.67990739
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78600351 0.20074156 0.55615534
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92595402 0.42681697 0.58573875
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70736530 0.43495099 0.51426158
0.75977405 0.09680554 0.35955799
0.66758507 0.09894678 0.65030753
0.50923003 0.18526082 0.33765173
0.39327746 0.15204732 0.66137460
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84330013 0.71738134 0.58477423
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88737138 0.97774933 0.59361248
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69442105 0.90524363 0.51901055
0.77718976 0.62133064 0.35950764
0.66819747 0.58093366 0.64600247
0.52115536 0.68075125 0.33394709
0.41841900 0.58718188 0.67978707
0.57042724 0.34671795 0.68882942
0.53895226 0.26114653 0.57958677
0.82695986 0.77592098 0.69794177
0.12127033 0.36708232 0.67436243
0.17632849 0.64196687 0.63150004
0.61058222 0.54987474 0.76001111
0.36207744 0.69485757 0.79946832
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
0.61550914 0.22349175 0.55716002
0.08168763 0.01119448 0.61972780
0.76656128 0.85470883 0.69430937
0.15080394 0.27120959 0.67666316
0.13018482 0.60943285 0.66580245
0.70702398 0.53876915 0.76997420
0.44873974 0.64574769 0.80047749
0.34304993 0.69582601 0.75805323
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94591276 0.85313899 14.25609352
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37241717 3.35392488 12.55751457
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23506893 5.73330580 14.49337610
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38446426 8.16742028 12.63415447
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93698504 1.17986809 14.44912191
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18626082 3.43488215 12.55411357
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96665065 6.38225159 15.22184247
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21456359 8.33217928 12.75413231
9.40521815 3.75917225 15.25829266
5.29406041 2.10737281 15.17346618
5.51043294 5.01578826 16.25435866
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90233304 1.80946624 12.92612053
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51444316 4.23861228 13.93364056
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95044969 3.96724827 12.01957099
2.61443487 0.67776306 8.34076855
1.48063442 0.66330999 14.94252197
0.14594088 1.40313959 7.86828051
8.74351870 2.23190629 15.43029564
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.71869103 6.70476335 13.25984221
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68280884 9.20993662 13.84577036
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83537571 8.39451019 12.16841618
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93084020 5.20121838 15.92865276
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65906972 1.95609000 13.02942934
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02279228 4.15904114 13.72250000
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89279384 4.23830163 12.04795573
7.40348147 0.94330416 8.42360953
6.50516255 0.96416909 15.23519671
4.96210037 1.80524071 7.91039668
3.83222142 1.48159774 15.49447249
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.21738632 6.99039334 13.69990353
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64683069 9.52750235 13.90696323
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76666093 8.82098361 12.15921308
7.57318572 6.05444458 8.42242995
6.51112997 5.66080348 15.13433915
5.07830460 6.63345802 7.82360556
4.07720863 5.72168814 15.92583394
5.55842556 3.37853065 16.13767523
5.25172329 2.54469536 13.57837338
8.05816150 7.56082232 16.35115645
1.18169690 3.57696759 15.79874721
1.71820123 6.25553061 14.79458086
5.94970854 5.35815543 17.80529708
3.52819844 6.77091452 18.72968797
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
5.99771802 2.17777513 13.05296666
0.79599041 0.10908260 14.51878459
7.46961841 8.32855635 16.26605774
1.46948185 2.64275303 15.85264798
1.26856255 5.93850871 15.59820674
6.88946791 5.24993900 18.03870917
4.37266362 6.29237213 18.75333048
3.34278829 6.78035131 17.75942850
--------------------------------------------------------------------------------------------------------
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 426148. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12082. 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 1349
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) : 0.4230986E+04 (-0.2386307E+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 = 45833.76262665
-Hartree energ DENC = -75939.74692284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76629824
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01050101
eigenvalues EBANDS = -1935.84525156
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.98616588 eV
energy without entropy = 4230.99666689 energy(sigma->0) = 4230.98966622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4661788E+04 (-0.4558675E+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 = 45833.76262665
-Hartree energ DENC = -75939.74692284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76629824
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01565205
eigenvalues EBANDS = -6597.65893270
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.80136221 eV
energy without entropy = -430.81701425 energy(sigma->0) = -430.80657956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5126667E+03 (-0.5104629E+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 = 45833.76262665
-Hartree energ DENC = -75939.74692284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76629824
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01193352
eigenvalues EBANDS = -7110.32189007
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.46803811 eV
energy without entropy = -943.47997163 energy(sigma->0) = -943.47201595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220941E+02 (-0.1216391E+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 = 45833.76262665
-Hartree energ DENC = -75939.74692284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76629824
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01188273
eigenvalues EBANDS = -7122.53125116
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.67744999 eV
energy without entropy = -955.68933272 energy(sigma->0) = -955.68141090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4016691E+00 (-0.4011300E+00)
number of electron 559.9999812 magnetization
augmentation part 51.8855557 magnetization
Broyden mixing:
rms(total) = 0.81244E+01 rms(broyden)= 0.81188E+01
rms(prec ) = 0.84361E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45833.76262665
-Hartree energ DENC = -75939.74692284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76629824
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01187170
eigenvalues EBANDS = -7122.93290921
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.07911906 eV
energy without entropy = -956.09099076 energy(sigma->0) = -956.08307629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080669E+03 (-0.4711406E+02)
number of electron 559.9999851 magnetization
augmentation part 42.2398365 magnetization
Broyden mixing:
rms(total) = 0.37629E+01 rms(broyden)= 0.37606E+01
rms(prec ) = 0.37956E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
1.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45833.76262665
-Hartree energ DENC = -77244.78817964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.74606395
PAW double counting = 45911.78811258 -45515.15148246
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5770.09814610
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.01223821 eV
energy without entropy = -848.02383403 energy(sigma->0) = -848.01610348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4635278E+00 (-0.1436867E+01)
number of electron 559.9999853 magnetization
augmentation part 41.5621580 magnetization
Broyden mixing:
rms(total) = 0.14620E+01 rms(broyden)= 0.14618E+01
rms(prec ) = 0.14900E+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 = 45833.76262665
-Hartree energ DENC = -77452.64243004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.88630042
PAW double counting = 65562.33369630 -65165.36024211
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.25742841
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.54871037 eV
energy without entropy = -847.56030621 energy(sigma->0) = -847.55257565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3350694E+00 (-0.9577893E-01)
number of electron 559.9999852 magnetization
augmentation part 41.7753458 magnetization
Broyden mixing:
rms(total) = 0.59263E+00 rms(broyden)= 0.59261E+00
rms(prec ) = 0.60986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5580
1.0864 1.0864 2.5012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45833.76262665
-Hartree energ DENC = -77549.76589814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.87044352
PAW double counting = 75618.85688459 -75221.93680353
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5479.72966087
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21364094 eV
energy without entropy = -847.22523678 energy(sigma->0) = -847.21750622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4387728E-01 (-0.4108568E-01)
number of electron 559.9999852 magnetization
augmentation part 41.7007464 magnetization
Broyden mixing:
rms(total) = 0.85770E-01 rms(broyden)= 0.85726E-01
rms(prec ) = 0.96193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5011
2.5216 1.0373 1.0373 1.4083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45833.76262665
-Hartree energ DENC = -77673.71285180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.77840889
PAW double counting = 83456.68379506 -83060.33746205
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5361.07304724
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16976366 eV
energy without entropy = -847.18135950 energy(sigma->0) = -847.17362894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6769048E-02 (-0.7073647E-02)
number of electron 559.9999852 magnetization
augmentation part 41.6576501 magnetization
Broyden mixing:
rms(total) = 0.59046E-01 rms(broyden)= 0.59017E-01
rms(prec ) = 0.67170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
2.5549 1.6641 1.0263 1.0263 0.6551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45833.76262665
-Hartree energ DENC = -77696.82982518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33232148
PAW double counting = 83017.78822844 -82621.40579284
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5338.55285809
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17653271 eV
energy without entropy = -847.18812855 energy(sigma->0) = -847.18039799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.4694313E-04 (-0.6497565E-03)
number of electron 559.9999852 magnetization
augmentation part 41.6710817 magnetization
Broyden mixing:
rms(total) = 0.33373E-01 rms(broyden)= 0.33370E-01
rms(prec ) = 0.42117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4762
2.5016 2.2561 1.0311 1.0311 1.0187 1.0187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45833.76262665
-Hartree energ DENC = -77707.47136261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43590209
PAW double counting = 82806.55245301 -82410.08857926
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5328.09629248
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17648577 eV
energy without entropy = -847.18808161 energy(sigma->0) = -847.18035105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1547819E-02 (-0.6981547E-03)
number of electron 559.9999852 magnetization
augmentation part 41.6716362 magnetization
Broyden mixing:
rms(total) = 0.11666E-01 rms(broyden)= 0.11653E-01
rms(prec ) = 0.20649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5044
2.9548 2.5204 1.1478 1.1478 0.9042 0.9279 0.9279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45833.76262665
-Hartree energ DENC = -77724.35709886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57583274
PAW double counting = 82484.94152751 -82088.41109107
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5311.41859738
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17803359 eV
energy without entropy = -847.18962943 energy(sigma->0) = -847.18189887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3366887E-02 (-0.4311450E-03)
number of electron 559.9999852 magnetization
augmentation part 41.6768195 magnetization
Broyden mixing:
rms(total) = 0.13389E-01 rms(broyden)= 0.13383E-01
rms(prec ) = 0.17479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5030
3.1258 2.5413 1.1477 1.1477 1.1448 1.1448 0.8859 0.8859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45833.76262665
-Hartree energ DENC = -77736.80153201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64615906
PAW double counting = 82388.50279324 -81991.92427587
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5299.09593836
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18140048 eV
energy without entropy = -847.19299632 energy(sigma->0) = -847.18526576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3879828E-02 (-0.2778796E-03)
number of electron 559.9999852 magnetization
augmentation part 41.6761031 magnetization
Broyden mixing:
rms(total) = 0.93698E-02 rms(broyden)= 0.93616E-02
rms(prec ) = 0.12236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6014
3.5043 2.4427 2.2169 1.1396 1.1396 0.9019 1.0307 1.0183 1.0183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45833.76262665
-Hartree energ DENC = -77743.92239185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67214970
PAW double counting = 82436.11139460 -82039.53264324
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5292.00518298
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18528030 eV
energy without entropy = -847.19687614 energy(sigma->0) = -847.18914558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4859299E-02 (-0.1239170E-03)
number of electron 559.9999852 magnetization
augmentation part 41.6741191 magnetization
Broyden mixing:
rms(total) = 0.36806E-02 rms(broyden)= 0.36744E-02
rms(prec ) = 0.54248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7115
4.8047 2.7697 2.4863 1.0796 1.0796 1.0845 1.0845 0.9242 0.9242 0.8780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45833.76262665
-Hartree energ DENC = -77752.57095976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70694185
PAW double counting = 82535.67575796 -82139.10454580
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5283.38872734
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19013960 eV
energy without entropy = -847.20173544 energy(sigma->0) = -847.19400488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2168421E-02 (-0.4023086E-04)
number of electron 559.9999852 magnetization
augmentation part 41.6728570 magnetization
Broyden mixing:
rms(total) = 0.36716E-02 rms(broyden)= 0.36703E-02
rms(prec ) = 0.43355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7117
5.3214 2.8259 2.4700 1.0201 1.0201 1.0247 1.0247 1.1685 1.1381 0.9594
0.8558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45833.76262665
-Hartree energ DENC = -77756.58730877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71141542
PAW double counting = 82550.67990628 -82154.11274823
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5279.37496621
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19230802 eV
energy without entropy = -847.20390386 energy(sigma->0) = -847.19617330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1036373E-02 (-0.1990642E-04)
number of electron 559.9999852 magnetization
augmentation part 41.6730233 magnetization
Broyden mixing:
rms(total) = 0.25165E-02 rms(broyden)= 0.25149E-02
rms(prec ) = 0.29831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7265
5.6440 2.8273 2.4583 1.3377 1.3377 1.2719 1.0549 1.0549 0.8752 0.8752
0.9904 0.9904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45833.76262665
-Hartree energ DENC = -77757.68312748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70654367
PAW double counting = 82535.47619961 -82138.90980226
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.27455140
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19334440 eV
energy without entropy = -847.20494024 energy(sigma->0) = -847.19720968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.7130708E-03 (-0.2669511E-05)
number of electron 559.9999852 magnetization
augmentation part 41.6732616 magnetization
Broyden mixing:
rms(total) = 0.13522E-02 rms(broyden)= 0.13519E-02
rms(prec ) = 0.17215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8719
6.8894 3.2434 2.5154 2.5032 0.9667 0.9667 1.1779 1.1779 1.0475 1.0475
0.8671 0.9660 0.9660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45833.76262665
-Hartree energ DENC = -77758.36031100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70346145
PAW double counting = 82525.00043965 -82128.43494205
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.59409900
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19405747 eV
energy without entropy = -847.20565331 energy(sigma->0) = -847.19792275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5565931E-03 (-0.4187548E-05)
number of electron 559.9999852 magnetization
augmentation part 41.6736141 magnetization
Broyden mixing:
rms(total) = 0.72493E-03 rms(broyden)= 0.72417E-03
rms(prec ) = 0.86739E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8571
7.0901 3.4041 2.6067 2.4824 1.2401 1.2401 0.9855 0.9855 1.0284 1.0284
0.8698 0.8698 1.0845 1.0845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45833.76262665
-Hartree energ DENC = -77759.07614336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70073940
PAW double counting = 82517.53496229 -82120.97030826
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.87525762
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19461406 eV
energy without entropy = -847.20620990 energy(sigma->0) = -847.19847934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.9080301E-04 (-0.3176175E-05)
number of electron 559.9999852 magnetization
augmentation part 41.6733329 magnetization
Broyden mixing:
rms(total) = 0.68319E-03 rms(broyden)= 0.68204E-03
rms(prec ) = 0.75933E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8157
7.3313 3.5221 2.8016 2.4769 1.2591 1.2591 0.9806 0.9806 1.1223 1.1223
0.9134 0.9134 0.9550 0.7989 0.7989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45833.76262665
-Hartree energ DENC = -77759.20777783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70366597
PAW double counting = 82519.29652684 -82122.73165664
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.74685669
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19470486 eV
energy without entropy = -847.20630070 energy(sigma->0) = -847.19857014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3428598E-04 (-0.3319751E-06)
number of electron 559.9999852 magnetization
augmentation part 41.6734769 magnetization
Broyden mixing:
rms(total) = 0.58771E-03 rms(broyden)= 0.58767E-03
rms(prec ) = 0.63680E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8236
7.4134 3.7462 2.8126 2.4459 1.6433 1.2553 1.2553 1.0550 1.0550 0.8629
0.8976 0.8976 0.9772 0.9772 0.9418 0.9418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45833.76262665
-Hartree energ DENC = -77759.25451769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70337575
PAW double counting = 82518.62821577 -82122.06227193
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.70093453
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19473915 eV
energy without entropy = -847.20633499 energy(sigma->0) = -847.19860443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2072467E-04 (-0.2157646E-06)
number of electron 559.9999852 magnetization
augmentation part 41.6735148 magnetization
Broyden mixing:
rms(total) = 0.26589E-03 rms(broyden)= 0.26577E-03
rms(prec ) = 0.30121E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9012
7.8081 4.6680 2.9259 2.4972 2.2205 0.9833 0.9833 1.2444 1.2444 0.9710
0.9710 1.0114 1.0114 1.0275 1.0275 0.8624 0.8624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45833.76262665
-Hartree energ DENC = -77759.29699023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70392386
PAW double counting = 82520.86202486 -82124.29550431
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.65960752
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19475987 eV
energy without entropy = -847.20635571 energy(sigma->0) = -847.19862515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8496900E-05 (-0.1638079E-06)
number of electron 559.9999852 magnetization
augmentation part 41.6735148 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45833.76262665
-Hartree energ DENC = -77759.35671318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70453240
PAW double counting = 82521.28595893 -82124.71917214
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.60076787
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19476837 eV
energy without entropy = -847.20636421 energy(sigma->0) = -847.19863365
--------------------------------------------------------------------------------------------------------
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 -90.3066 2 -90.2980 3 -90.2500 4 -89.9458 5 -90.0624
6 -90.2158 7 -90.4267 8 -90.1783 9 -90.2382 10 -90.2445
11 -89.9166 12 -90.4403 13 -90.2027 14 -90.3752 15 -90.4588
16 -90.2787 17 -91.1996 18 -89.9620 19 -90.4018 20 -90.1872
21 -90.4740 22 -90.2425 23 -90.1689 24 -90.6562 25 -89.9394
26 -90.5878 27 -90.1806 28 -91.1977 29 -90.7926 30 -90.7030
31 -90.5340 32 -75.4304 33 -76.3132 34 -76.1479 35 -76.0066
36 -76.4459 37 -76.1221 38 -76.1393 39 -75.9386 40 -76.0553
41 -76.2447 42 -76.0630 43 -75.7072 44 -76.1950 45 -76.3156
46 -76.1944 47 -76.7511 48 -75.4600 49 -75.9671 50 -76.0985
51 -76.1759 52 -76.4101 53 -76.2112 54 -76.1559 55 -76.2256
56 -76.0421 57 -76.3565 58 -76.0420 59 -76.3721 60 -76.1167
61 -76.0688 62 -76.5231 63 -75.4624 64 -76.5192 65 -76.1298
66 -76.9410 67 -76.5012 68 -76.4330 69 -76.1130 70 -76.6031
71 -76.0653 72 -76.3726 73 -76.0505 74 -76.5482 75 -76.2731
76 -76.8028 77 -76.2903 78 -76.4049 79 -75.4894 80 -76.1127
81 -76.0838 82 -76.5256 83 -76.4820 84 -76.2468 85 -76.1562
86 -76.9496 87 -76.0401 88 -76.5363 89 -76.0321 90 -76.4933
91 -76.1773 92 -76.3030 93 -76.1875 94 -76.3838 95 -76.6195
96 -76.5989 97 -76.3070 98 -76.3996 99 -76.0648 100 -76.4278
101 -74.7414 102 -38.9182 103 -40.6547 104 -38.9537 105 -40.6025
106 -38.9357 107 -40.7067 108 -38.9646 109 -40.6839 110 -40.5038
111 -40.3228 112 -40.5802 113 -40.2885 114 -40.1805 115 -40.6504
116 -38.7104 117 -38.6235
E-fermi : -1.2400 XC(G=0): -6.1513 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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258 -3.1328 2.00000
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262 -3.0522 2.00000
263 -3.0292 2.00000
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265 -2.9978 2.00000
266 -2.9824 2.00000
267 -2.9658 2.00000
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270 -2.8401 2.00000
271 -2.8054 2.00000
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276 -2.5539 2.00000
277 -2.4957 2.00000
278 -2.4582 2.00000
279 -2.4179 2.00000
280 -1.4083 1.99994
281 2.5415 -0.00000
282 3.1405 -0.00000
283 3.6244 -0.00000
284 4.0028 -0.00000
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286 4.4706 0.00000
287 4.5009 0.00000
288 4.5617 0.00000
289 4.6094 0.00000
290 4.8009 0.00000
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292 5.0888 0.00000
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295 5.2405 0.00000
296 5.2914 0.00000
297 5.3609 0.00000
298 5.3752 0.00000
299 5.4392 0.00000
300 5.4813 0.00000
301 5.5883 0.00000
302 5.6314 0.00000
303 5.7085 0.00000
304 5.7122 0.00000
305 5.8503 0.00000
306 5.9083 0.00000
307 5.9784 0.00000
308 6.0265 0.00000
309 6.0803 0.00000
310 6.1093 0.00000
311 6.1896 0.00000
312 6.2250 0.00000
313 6.2515 0.00000
314 6.2583 0.00000
315 6.3393 0.00000
316 6.3523 0.00000
317 6.3677 0.00000
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319 6.4513 0.00000
320 6.5168 0.00000
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324 6.5890 0.00000
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336 6.9249 0.00000
337 6.9876 0.00000
338 7.0028 0.00000
339 7.0447 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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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 26.806 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.806 37.412 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.200 0.017 0.074 -0.082 -0.008 -0.032
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0.017 -0.011 0.057 6.440 0.023 -0.014 -2.147 -0.010
0.074 -0.041 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.032 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 57494.02118 57437.67806-69098.12520 -96.84572 436.02871 -164.05593
Hartree 67430.99627 67140.90925-56812.42978 -4.32718 461.52829 -107.14782
E(xc) -2610.88974 -2609.38734 -2610.96244 0.54465 -0.14667 -0.36518
Local ************************118007.95317 102.93013 -915.76919 241.10977
n-local -800.04841 -795.41552 -780.77795 -10.87614 -4.19040 0.07354
augment 335.33264 332.21049 329.58601 1.13203 1.53449 1.90794
Kinetic 10530.86948 10479.65031 10438.34719 15.13680 23.07813 27.19677
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.5435878 -24.6168838 -42.8118070 7.6945729 2.0633510 -1.2809037
in kB -12.6356224 -17.7301047 -30.8348459 5.5419518 1.4861113 -0.9225602
external PRESSURE = -20.4001910 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
-----------------------------------------------------------------------------------------------
0.487E+01 0.111E+02 0.733E+02 -.441E+01 -.103E+02 -.732E+02 -.447E+00 -.741E+00 -.417E-01 -.189E-04 -.114E-03 -.257E-03
0.232E+01 0.782E+01 0.231E+03 -.248E+01 -.762E+01 -.231E+03 0.776E-01 -.258E+00 -.308E+00 -.180E-04 -.589E-04 0.162E-03
0.447E+02 0.565E+02 -.458E+03 -.447E+02 -.575E+02 0.458E+03 -.377E-01 0.101E+01 0.159E+00 0.110E-04 -.299E-03 0.426E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.845E-04 -.199E-04 0.176E-03
0.185E+02 0.112E+00 -.775E+02 -.157E+02 0.129E+01 0.781E+02 -.291E+01 -.869E+00 -.115E+01 -.924E-04 -.682E-04 -.468E-03
0.814E+01 0.282E+00 0.375E+03 -.796E+01 -.997E-01 -.375E+03 -.188E+00 -.170E+00 0.290E+00 -.700E-04 -.334E-04 0.373E-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 0.134E-04 -.145E-04 -.150E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.834E-05 -.582E-04 -.282E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.185E-04 -.480E-05 0.150E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.128E-04 0.746E-04 -.118E-03
-.350E+02 0.375E+02 -.269E+02 0.408E+02 -.404E+02 0.226E+02 -.584E+01 0.284E+01 0.435E+01 -.162E-04 -.466E-04 0.226E-04
0.458E+02 0.543E+02 -.968E+02 -.516E+02 -.589E+02 0.935E+02 0.581E+01 0.462E+01 0.333E+01 -.876E-05 -.110E-03 0.759E-04
0.470E+02 -.765E+02 -.146E+03 -.519E+02 0.832E+02 0.145E+03 0.496E+01 -.666E+01 0.464E+00 -.869E-04 -.195E-04 0.138E-03
-.259E+02 0.752E+02 -.164E+03 0.284E+02 -.829E+02 0.164E+03 -.258E+01 0.773E+01 -.567E+00 0.457E-04 -.512E-04 0.274E-03
0.324E+02 -.238E+01 -.203E+03 -.363E+02 -.189E+00 0.209E+03 0.400E+01 0.256E+01 -.678E+01 0.227E-05 0.593E-04 0.364E-03
-.879E+02 0.852E+01 -.163E+03 0.956E+02 -.929E+01 0.166E+03 -.789E+01 0.816E+00 -.222E+01 -.459E-04 0.754E-04 0.122E-03
-.556E+02 0.247E+02 -.121E+03 0.632E+02 -.289E+02 0.122E+03 -.729E+01 0.410E+01 -.409E+00 -.159E-03 0.835E-04 0.119E-03
0.339E+02 -.238E+02 -.555E+02 -.355E+02 0.240E+02 0.485E+02 0.163E+01 -.164E+00 0.766E+01 -.588E-04 0.640E-04 0.273E-03
-----------------------------------------------------------------------------------------------
-.141E+03 -.204E+02 0.101E+03 -.519E-12 0.430E-12 -.325E-11 0.141E+03 0.204E+02 -.101E+03 -.566E-03 0.103E-02 0.255E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.011166 0.079784 0.069643
3.65212 1.18156 7.18930 -0.085547 -0.053569 -0.084807
2.94591 0.85314 14.25609 -0.028471 -0.013414 -0.045876
0.98910 3.84707 3.50002 -0.007019 -0.017762 -0.037356
0.92085 3.69558 10.83033 -0.052149 0.527904 -0.577922
3.43530 3.58730 5.34971 -0.010972 0.012096 -0.088368
3.37242 3.35392 12.55751 0.016379 0.050343 0.095522
1.26609 6.12413 8.94221 -0.112839 -0.239731 0.228549
3.70954 6.05660 7.17783 -0.030966 0.002485 0.031965
3.23507 5.73331 14.49338 -0.084213 0.017004 -0.147654
1.11662 8.70475 3.42756 0.000917 -0.009380 -0.045315
0.87078 8.50959 10.85368 0.370310 -0.187181 -0.045708
3.51474 8.46827 5.34655 -0.020055 -0.031086 -0.097622
3.38446 8.16742 12.63415 0.035513 -0.118082 0.062837
6.09869 1.66134 9.05363 0.035609 -0.041545 -0.232793
8.48284 0.93746 7.21389 0.068984 -0.036187 -0.118568
7.93699 1.17987 14.44912 0.046185 0.007422 -0.033365
5.82459 3.56938 3.47336 0.043927 -0.007629 -0.018462
5.85726 4.11193 10.79327 -0.248910 0.858674 -0.183912
8.26296 3.36034 5.36980 0.008785 0.067235 -0.092681
8.18626 3.43488 12.55411 -0.000893 0.008203 -0.017656
6.17059 6.58832 9.01652 -0.060194 -0.082253 0.101968
8.54518 5.86533 7.14066 0.071136 0.014368 0.009952
7.96665 6.38225 15.22184 0.026937 -0.028436 -0.050682
5.89578 8.44666 3.45139 0.049492 -0.009099 -0.001785
5.76001 8.98597 10.84576 0.388610 -0.649565 0.560225
8.36136 8.25931 5.29831 0.010699 0.004207 -0.111808
8.21456 8.33218 12.75413 0.006541 0.036121 -0.034034
9.40522 3.75917 15.25829 0.028798 -0.043782 -0.003045
5.29406 2.10737 15.17347 -0.025176 -0.011451 -0.056006
5.51043 5.01579 16.25436 0.306367 -0.031265 0.142910
0.70693 0.14143 2.41478 -0.016994 -0.015380 0.023261
0.80354 0.27316 10.26625 -0.111411 -0.007052 -0.038649
2.94701 2.33916 6.28181 0.005296 0.006813 0.037964
2.90233 1.80947 12.92612 -0.021011 -0.038510 0.001157
1.51405 2.61122 2.51433 0.000446 0.037774 0.012480
1.53129 2.68814 9.71572 -0.027496 -0.170541 -0.065603
4.08418 4.76374 6.26957 0.020781 -0.067581 -0.004177
3.51444 4.23861 13.93364 0.026785 -0.022701 -0.026696
4.54227 3.00340 4.30632 0.031659 -0.020639 0.013423
4.37915 3.64663 11.25426 -0.489989 -0.672708 1.148151
2.17960 4.23687 4.54798 -0.037186 0.019814 0.022384
1.95045 3.96725 12.01957 -0.004009 0.004615 -0.015203
2.61443 0.67776 8.34077 0.027061 -0.005473 -0.012595
1.48063 0.66331 14.94252 -0.008403 -0.003360 -0.021438
0.14594 1.40314 7.86828 -0.035788 0.026702 -0.021286
8.74352 2.23191 15.43030 -0.009252 0.013942 0.002321
0.50429 5.06347 2.56386 -0.008766 -0.017882 0.024682
0.70026 5.12930 10.09721 -0.297367 0.180570 -0.495712
3.01379 7.22496 6.27768 -0.013061 0.049683 -0.005793
3.71869 6.70476 13.25984 0.065506 0.068584 0.050377
1.62502 7.42434 2.49227 0.003136 0.007080 0.025171
1.41301 7.57706 9.64875 -0.035817 0.137797 0.041904
4.11910 9.66193 6.27926 0.020824 -0.023097 0.027398
3.68281 9.20994 13.84577 -0.000154 0.021506 0.004026
4.65353 7.88023 4.34164 0.014454 0.004265 0.033844
4.29534 8.47306 11.32413 0.118667 -0.071115 0.022185
2.28489 9.10392 4.49575 -0.011343 0.025488 0.036548
1.83538 8.39451 12.16842 0.020605 -0.045879 -0.007478
2.70938 5.61923 8.39061 0.068009 0.019929 -0.069081
0.28934 6.25201 7.65414 -0.014983 0.066274 -0.079272
8.93084 5.20122 15.92865 0.024431 0.005415 0.011471
5.44646 9.61874 2.44216 0.012167 -0.011237 0.015533
5.61774 0.77526 10.33697 0.066609 -0.056237 0.257024
7.97477 1.89250 6.00260 -0.026044 0.023224 0.042813
7.65907 1.95609 13.02943 0.007808 -0.003379 0.014923
6.34807 2.30089 2.53032 -0.009655 0.026535 0.008257
6.42912 3.15709 9.60395 0.084403 -0.052656 0.203436
8.57548 4.32833 6.63677 -0.010663 -0.086549 -0.030459
9.02279 4.15904 13.72250 0.031349 0.011794 0.012002
9.51132 3.20221 4.34874 0.051695 -0.032534 0.005499
9.23204 3.17467 11.40587 1.085467 -0.332678 -1.724050
6.98899 3.94268 4.55149 -0.043976 0.012858 0.016561
6.89279 4.23830 12.04796 0.006554 -0.002335 -0.006842
7.40348 0.94330 8.42361 -0.098962 0.025661 0.086899
6.50516 0.96417 15.23520 0.009014 -0.036947 -0.001423
4.96210 1.80524 7.91040 0.077947 0.018413 0.096663
3.83222 1.48160 15.49447 0.029562 0.026797 0.015550
5.40975 4.75821 2.47045 -0.008136 -0.002763 -0.006462
5.73783 5.63544 10.25661 -0.195189 0.058833 -0.329625
8.05979 6.77225 5.88408 -0.032435 0.039892 0.009646
8.21739 6.99039 13.69990 0.055647 -0.032432 0.018185
6.38818 7.16377 2.51243 0.008814 0.018300 0.015450
6.32809 8.08806 9.62085 -0.015265 0.128447 -0.044928
8.67768 9.19784 6.59030 0.012274 -0.021322 0.023376
8.64683 9.52750 13.90696 -0.002506 0.041862 0.017079
9.60864 8.12604 4.27782 0.059865 -0.026800 0.024904
9.13650 8.06737 11.37972 -0.683445 0.449849 1.620724
7.09137 8.85605 4.48321 -0.050438 0.036779 0.004519
6.76666 8.82098 12.15921 0.010448 -0.003783 -0.004153
7.57319 6.05444 8.42243 -0.024946 -0.005213 0.000316
6.51113 5.66080 15.13434 -0.085852 -0.074897 -0.040333
5.07830 6.63346 7.82361 0.012177 0.022486 -0.041414
4.07721 5.72169 15.92583 -0.239761 0.099734 -0.074882
5.55843 3.37853 16.13768 0.057653 -0.012785 -0.029356
5.25172 2.54470 13.57837 -0.007921 -0.041407 -0.043503
8.05816 7.56082 16.35116 0.018953 0.007427 0.034527
1.18170 3.57697 15.79875 -0.014900 -0.009711 -0.008764
1.71820 6.25553 14.79458 0.031567 0.028115 0.126276
5.94971 5.35816 17.80530 -0.147104 0.113481 -0.233034
3.52820 6.77091 18.72969 -0.376815 0.155746 -0.612278
1.01464 1.08523 2.51103 0.002792 -0.016222 -0.013759
1.95568 2.89529 1.69761 0.007107 -0.015358 -0.005615
0.94436 5.95778 2.56480 0.010482 0.012196 -0.012250
2.05618 7.67303 1.65822 -0.000193 -0.016276 0.000703
5.78160 0.81113 2.52924 0.002052 -0.015190 -0.027972
6.72430 2.56641 1.67514 0.000003 -0.011973 0.003379
5.78424 5.68039 2.53562 0.012786 0.019761 -0.011232
6.77779 7.41649 1.65929 0.003711 -0.018607 0.004223
5.99772 2.17778 13.05297 0.015363 -0.011940 -0.030106
0.79599 0.10908 14.51878 -0.007201 0.004739 0.004374
7.46962 8.32856 16.26606 -0.005949 0.011108 0.004267
1.46948 2.64275 15.85265 -0.000924 0.009345 0.002344
1.26856 5.93851 15.59821 0.079385 -0.008543 0.045367
6.88947 5.24994 18.03871 -0.164001 0.044532 -0.013553
4.37266 6.29237 18.75333 0.298445 -0.115450 0.126803
3.34279 6.78035 17.75943 0.026599 0.038551 0.630458
-----------------------------------------------------------------------------------
total drift: 0.104384 0.033655 0.004758
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1947683703 eV
energy without entropy= -847.2063642107 energy(sigma->0) = -847.19863365
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.984 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 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.965 0.488 2.076
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.621 0.980 0.511 2.113
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
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 0.946 0.471 2.036
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 0.901 0.440 1.942
29 0.623 0.959 0.477 2.059
30 0.627 0.975 0.493 2.095
31 0.624 0.968 0.489 2.081
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 1.236 2.978 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 3.000 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 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
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 2.986 0.005 4.226
52 1.238 2.972 0.010 4.220
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 4.235
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 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 2.992 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 1.238 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.221
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 1.233 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 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.986 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.238 2.972 0.006 4.216
95 1.232 2.991 0.005 4.228
96 1.244 2.986 0.010 4.240
97 1.243 2.956 0.011 4.211
98 1.245 2.958 0.011 4.214
99 1.243 2.961 0.011 4.215
100 1.239 2.960 0.010 4.209
101 1.251 2.928 0.015 4.194
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 0.152 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 0.152 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 0.157
116 0.157 0.006 0.000 0.163
117 0.153 0.005 0.000 0.159
--------------------------------------------------
tot 108.13 239.31 16.12 363.55
total amount of memory used by VASP MPI-rank0 426148. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12082. 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): 1060.773
User time (sec): 878.692
System time (sec): 182.082
Elapsed time (sec): 1063.273
Maximum memory used (kb): 947956.
Average memory used (kb): N/A
Minor page faults: 318708
Major page faults: 0
Voluntary context switches: 23855