iterations/neb0_image01_iter69_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 21:57:26
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.589 0.618- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.348 0.838 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 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 0.353 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 0.819 0.654 0.649- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.844 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.544 0.215 0.647- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.567 0.514 0.692- 92 1.63 94 1.63 100 1.64 95 1.64
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.297 0.186 0.551- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.361 0.435 0.594- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.407 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.151 0.068 0.637- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.384 0.689 0.566- 14 1.62 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.377 0.945 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 14 1.62 26 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.189 0.859 0.519- 14 1.63 12 1.64
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.917 0.534 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 17 1.64 21 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.927 0.427 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.153 0.661- 30 1.62 3 1.65
79 0.555 0.488 0.105- 108 1.00 18 1.61
80 0.589 0.578 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.846 0.718 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.888 0.978 0.593- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.67
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.695 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.670 0.579 0.644- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.419 0.587 0.679- 31 1.63 10 1.66
95 0.573 0.346 0.688- 30 1.62 31 1.64
96 0.538 0.259 0.579- 110 0.98 30 1.66
97 0.826 0.775 0.698- 112 0.97 24 1.64
98 0.122 0.367 0.674- 113 0.98 29 1.62
99 0.178 0.644 0.633- 114 0.97 10 1.63
100 0.608 0.555 0.758- 115 0.97 31 1.64
101 0.365 0.693 0.800- 117 0.97 116 0.97
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.616 0.223 0.556- 96 0.98
111 0.081 0.011 0.620- 45 0.98
112 0.767 0.854 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.135 0.609 0.668- 99 0.97
115 0.703 0.541 0.770- 100 0.97
116 0.453 0.646 0.801- 101 0.97
117 0.346 0.694 0.759- 101 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.301739420 0.087745180 0.608221940
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346018180 0.344021550 0.535929890
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331794020 0.588724300 0.618295040
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347949540 0.837592710 0.539355940
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.815152390 0.121320190 0.616636260
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840451970 0.353235860 0.535895320
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818546540 0.654264810 0.649326260
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843507220 0.855517840 0.544355740
0.965776120 0.385737990 0.651262880
0.543800650 0.215269960 0.647035560
0.566540410 0.514357230 0.692300130
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.296757570 0.185538450 0.551447610
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360701600 0.435150980 0.594374550
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200235670 0.407423290 0.512928820
0.268303470 0.069554680 0.356021960
0.151336480 0.068457160 0.637458910
0.014977020 0.143995640 0.335854020
0.896818570 0.229570510 0.658740320
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.384088070 0.688794800 0.566412300
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377491190 0.945494260 0.590874910
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188715660 0.858597900 0.519216460
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917494980 0.533654450 0.679933670
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786378900 0.201465750 0.556256680
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.927135270 0.427148740 0.585652260
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707487440 0.435246720 0.514263850
0.759774050 0.096805540 0.359557990
0.667840400 0.097580620 0.649841480
0.509230030 0.185260820 0.337651730
0.393303930 0.152726870 0.661004990
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.845745730 0.717671100 0.584709680
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.888268220 0.978449650 0.593431180
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694690020 0.905248960 0.519016370
0.777189760 0.621330640 0.359507640
0.669653710 0.578549200 0.644277320
0.521155360 0.680751250 0.333947090
0.418563200 0.586536940 0.679053040
0.573292610 0.346085630 0.687967530
0.538291720 0.258627830 0.578750220
0.826374680 0.774586760 0.697917650
0.121910970 0.366631640 0.674066870
0.177803190 0.644091450 0.632978470
0.608074350 0.555402030 0.757919290
0.364777260 0.693134480 0.799698720
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
0.616128330 0.223065960 0.556438800
0.080796370 0.011378410 0.619646060
0.766985840 0.854147220 0.694350160
0.151142910 0.270735700 0.676522270
0.134809750 0.608923930 0.667534450
0.702586010 0.540986560 0.769768920
0.452927070 0.646062150 0.801480580
0.346246960 0.693802030 0.759110390
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
0.30173942 0.08774518 0.60822194
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34601818 0.34402155 0.53592989
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33179402 0.58872430 0.61829504
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34794954 0.83759271 0.53935594
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81515239 0.12132019 0.61663626
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84045197 0.35323586 0.53589532
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81854654 0.65426481 0.64932626
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84350722 0.85551784 0.54435574
0.96577612 0.38573799 0.65126288
0.54380065 0.21526996 0.64703556
0.56654041 0.51435723 0.69230013
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29675757 0.18553845 0.55144761
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36070160 0.43515098 0.59437455
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20023567 0.40742329 0.51292882
0.26830347 0.06955468 0.35602196
0.15133648 0.06845716 0.63745891
0.01497702 0.14399564 0.33585402
0.89681857 0.22957051 0.65874032
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38408807 0.68879480 0.56641230
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37749119 0.94549426 0.59087491
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18871566 0.85859790 0.51921646
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91749498 0.53365445 0.67993367
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78637890 0.20146575 0.55625668
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92713527 0.42714874 0.58565226
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70748744 0.43524672 0.51426385
0.75977405 0.09680554 0.35955799
0.66784040 0.09758062 0.64984148
0.50923003 0.18526082 0.33765173
0.39330393 0.15272687 0.66100499
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84574573 0.71767110 0.58470968
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88826822 0.97844965 0.59343118
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69469002 0.90524896 0.51901637
0.77718976 0.62133064 0.35950764
0.66965371 0.57854920 0.64427732
0.52115536 0.68075125 0.33394709
0.41856320 0.58653694 0.67905304
0.57329261 0.34608563 0.68796753
0.53829172 0.25862783 0.57875022
0.82637468 0.77458676 0.69791765
0.12191097 0.36663164 0.67406687
0.17780319 0.64409145 0.63297847
0.60807435 0.55540203 0.75791929
0.36477726 0.69313448 0.79969872
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
0.61612833 0.22306596 0.55643880
0.08079637 0.01137841 0.61964606
0.76698584 0.85414722 0.69435016
0.15114291 0.27073570 0.67652227
0.13480975 0.60892393 0.66753445
0.70258601 0.54098656 0.76976892
0.45292707 0.64606215 0.80148058
0.34624696 0.69380203 0.75911039
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94024547 0.85501711 14.24922898
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37171187 3.35225607 12.55559397
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23310710 5.73671797 14.48521834
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.39053166 8.16177140 12.63585837
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.94310574 1.18218275 14.44635698
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18963294 3.44204326 12.55478407
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97617942 6.37536567 15.21220783
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21940427 8.33643960 12.75299208
9.41083156 3.75875441 15.25757835
5.29896755 2.09765938 15.15854205
5.52055105 5.01206144 16.21898591
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89170072 1.80794603 12.91913814
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51479181 4.24025040 13.92481676
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95116044 3.97006291 12.01673226
2.61443487 0.67776306 8.34076855
1.47467109 0.66706847 14.93418336
0.14594088 1.40313959 7.86828051
8.73888713 2.23700851 15.43275742
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.74267706 6.71183695 13.26972611
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.67839495 9.21319863 13.84282831
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83890578 8.36645269 12.16403708
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.94036468 5.20009973 15.92926844
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66272764 1.96314674 13.03180350
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.03430275 4.16227401 13.72047374
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89398401 4.24118332 12.04800891
7.40348147 0.94330416 8.42360953
6.50765057 0.95085679 15.22427824
4.96210037 1.80524071 7.91039668
3.83247935 1.48821949 15.48581338
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.24121703 6.99321685 13.69839128
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65556978 9.53432649 13.90271579
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76928186 8.82103555 12.15934943
7.57318572 6.05444458 8.42242995
6.52532004 5.63756854 15.09392288
5.07830460 6.63345802 7.82360556
4.07861376 5.71540364 15.90863732
5.58634665 3.37236913 16.11748314
5.24528677 2.52015234 13.55877495
8.05245932 7.54782126 16.35059137
1.18793950 3.57257602 15.79182293
1.73257118 6.27623320 14.82921704
5.92527105 5.41201511 17.75629059
3.55450635 6.75412418 18.73508571
1.01463687 1.08523349 2.51103380
1.95567547 2.89529433 1.69761093
0.94436278 5.95777508 2.56479939
2.05617790 7.67303333 1.65822080
5.78160430 0.81113337 2.52924437
6.72430354 2.56640706 1.67514073
5.78423829 5.68039249 2.53561693
6.77778728 7.41648702 1.65928746
6.00375161 2.17362610 13.03607015
0.78730568 0.11087487 14.51686961
7.47375546 8.32308384 16.26701336
1.47278488 2.63813530 15.84934725
1.31362934 5.93354963 15.63878348
6.84622291 5.27154616 18.03389993
4.41346631 6.29543633 18.77683055
3.37394118 6.76062900 17.78419530
--------------------------------------------------------------------------------------------------------
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 426174. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12108. 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 1361
Maximum index for augmentation-charges 1353 (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) : 0.4232474E+04 (-0.2386443E+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 = 45994.00294843
-Hartree energ DENC = -76098.21465050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86974065
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00707761
eigenvalues EBANDS = -1936.23651631
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.47436106 eV
energy without entropy = 4232.48143867 energy(sigma->0) = 4232.47672027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663157E+04 (-0.4560209E+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 = 45994.00294843
-Hartree energ DENC = -76098.21465050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86974065
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02368438
eigenvalues EBANDS = -6599.42451815
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.68287879 eV
energy without entropy = -430.70656317 energy(sigma->0) = -430.69077358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128621E+03 (-0.5106448E+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 = 45994.00294843
-Hartree energ DENC = -76098.21465050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86974065
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01306122
eigenvalues EBANDS = -7112.27600370
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.54498749 eV
energy without entropy = -943.55804871 energy(sigma->0) = -943.54934123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1220457E+02 (-0.1216018E+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 = 45994.00294843
-Hartree energ DENC = -76098.21465050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86974065
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01291860
eigenvalues EBANDS = -7124.48043072
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.74955714 eV
energy without entropy = -955.76247574 energy(sigma->0) = -955.75386334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3949652E+00 (-0.3944427E+00)
number of electron 559.9999896 magnetization
augmentation part 51.8891607 magnetization
Broyden mixing:
rms(total) = 0.81264E+01 rms(broyden)= 0.81207E+01
rms(prec ) = 0.84380E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45994.00294843
-Hartree energ DENC = -76098.21465050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86974065
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01287418
eigenvalues EBANDS = -7124.87535147
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.14452230 eV
energy without entropy = -956.15739648 energy(sigma->0) = -956.14881369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080842E+03 (-0.4709548E+02)
number of electron 559.9999910 magnetization
augmentation part 42.2465280 magnetization
Broyden mixing:
rms(total) = 0.37644E+01 rms(broyden)= 0.37621E+01
rms(prec ) = 0.37972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1348
1.1348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45994.00294843
-Hartree energ DENC = -77403.74276610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.85387141
PAW double counting = 45922.39402695 -45525.76659523
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5771.53057130
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.06031904 eV
energy without entropy = -848.07191486 energy(sigma->0) = -848.06418431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4690999E+00 (-0.1441182E+01)
number of electron 559.9999910 magnetization
augmentation part 41.5657340 magnetization
Broyden mixing:
rms(total) = 0.14623E+01 rms(broyden)= 0.14621E+01
rms(prec ) = 0.14903E+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 = 45994.00294843
-Hartree energ DENC = -77612.29255304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.02644245
PAW double counting = 65598.70987760 -65201.75502734
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5574.01167411
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.59121918 eV
energy without entropy = -847.60281502 energy(sigma->0) = -847.59508446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3382297E+00 (-0.9607307E-01)
number of electron 559.9999911 magnetization
augmentation part 41.7801830 magnetization
Broyden mixing:
rms(total) = 0.59266E+00 rms(broyden)= 0.59264E+00
rms(prec ) = 0.60996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5578
1.0865 1.0865 2.5004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45994.00294843
-Hartree energ DENC = -77709.47604738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.00436304
PAW double counting = 75659.01318354 -75262.11055124
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.41565270
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.25298948 eV
energy without entropy = -847.26458532 energy(sigma->0) = -847.25685476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4693496E-01 (-0.4109737E-01)
number of electron 559.9999911 magnetization
augmentation part 41.7050579 magnetization
Broyden mixing:
rms(total) = 0.85609E-01 rms(broyden)= 0.85564E-01
rms(prec ) = 0.96224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5014
2.5216 1.0375 1.0375 1.4089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45994.00294843
-Hartree energ DENC = -77833.78057549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.92087601
PAW double counting = 83500.26601775 -83103.93940952
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5361.40467854
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20605452 eV
energy without entropy = -847.21765036 energy(sigma->0) = -847.20991980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.6323729E-02 (-0.7020864E-02)
number of electron 559.9999910 magnetization
augmentation part 41.6621211 magnetization
Broyden mixing:
rms(total) = 0.58817E-01 rms(broyden)= 0.58788E-01
rms(prec ) = 0.67117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3871
2.5552 1.6698 1.0271 1.0271 0.6566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45994.00294843
-Hartree energ DENC = -77857.05098577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47547349
PAW double counting = 83063.25796574 -82666.89518865
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5338.73135832
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21237825 eV
energy without entropy = -847.22397409 energy(sigma->0) = -847.21624353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1861348E-03 (-0.6443566E-03)
number of electron 559.9999910 magnetization
augmentation part 41.6755728 magnetization
Broyden mixing:
rms(total) = 0.33030E-01 rms(broyden)= 0.33027E-01
rms(prec ) = 0.41983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4778
2.5018 2.2639 1.0303 1.0303 1.0202 1.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45994.00294843
-Hartree energ DENC = -77867.88716617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58000042
PAW double counting = 82849.43918500 -82452.99441509
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5328.08151155
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21219211 eV
energy without entropy = -847.22378796 energy(sigma->0) = -847.21605739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1476384E-02 (-0.7036593E-03)
number of electron 559.9999911 magnetization
augmentation part 41.6761856 magnetization
Broyden mixing:
rms(total) = 0.11701E-01 rms(broyden)= 0.11689E-01
rms(prec ) = 0.20795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5062
2.9624 2.5194 1.1492 1.1492 0.9041 0.9297 0.9297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45994.00294843
-Hartree energ DENC = -77884.96428206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72007754
PAW double counting = 82529.04476130 -82132.53304040
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5311.21290013
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21366850 eV
energy without entropy = -847.22526434 energy(sigma->0) = -847.21753378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3423008E-02 (-0.4365118E-03)
number of electron 559.9999911 magnetization
augmentation part 41.6813396 magnetization
Broyden mixing:
rms(total) = 0.13478E-01 rms(broyden)= 0.13472E-01
rms(prec ) = 0.17602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5044
3.1337 2.5398 1.1483 1.1483 1.1474 1.1474 0.8852 0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45994.00294843
-Hartree energ DENC = -77897.54766716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79051224
PAW double counting = 82434.86890678 -82038.30956923
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.75098940
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21709150 eV
energy without entropy = -847.22868735 energy(sigma->0) = -847.22095679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4015044E-02 (-0.2795072E-03)
number of electron 559.9999911 magnetization
augmentation part 41.6804909 magnetization
Broyden mixing:
rms(total) = 0.93749E-02 rms(broyden)= 0.93667E-02
rms(prec ) = 0.12257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6054
3.5150 2.4342 2.2538 1.1374 1.1374 0.8962 1.0320 1.0211 1.0211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45994.00294843
-Hartree energ DENC = -77904.79851011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81681097
PAW double counting = 82484.35416557 -82087.79514443
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5291.53014382
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22110655 eV
energy without entropy = -847.23270239 energy(sigma->0) = -847.22497183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4944872E-02 (-0.1239115E-03)
number of electron 559.9999911 magnetization
augmentation part 41.6785138 magnetization
Broyden mixing:
rms(total) = 0.36295E-02 rms(broyden)= 0.36233E-02
rms(prec ) = 0.53857E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7172
4.8509 2.7797 2.4847 1.0797 1.0797 1.0869 1.0869 0.9221 0.9221 0.8796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45994.00294843
-Hartree energ DENC = -77913.47634505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85054502
PAW double counting = 82584.18697293 -82187.63571565
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.88322395
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22605142 eV
energy without entropy = -847.23764727 energy(sigma->0) = -847.22991670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2186155E-02 (-0.4037334E-04)
number of electron 559.9999911 magnetization
augmentation part 41.6772061 magnetization
Broyden mixing:
rms(total) = 0.36787E-02 rms(broyden)= 0.36774E-02
rms(prec ) = 0.43399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7125
5.3422 2.8259 2.4702 1.0178 1.0178 1.0226 1.0226 1.1784 1.1271 0.8504
0.9623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45994.00294843
-Hartree energ DENC = -77917.50561468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85515954
PAW double counting = 82598.35372469 -82201.80656991
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5278.85665248
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22823758 eV
energy without entropy = -847.23983342 energy(sigma->0) = -847.23210286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1038122E-02 (-0.1896963E-04)
number of electron 559.9999911 magnetization
augmentation part 41.6773985 magnetization
Broyden mixing:
rms(total) = 0.24819E-02 rms(broyden)= 0.24803E-02
rms(prec ) = 0.29558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7301
5.6645 2.8281 2.4565 1.3462 1.3462 1.2727 1.0550 1.0550 0.8775 0.8775
0.9907 0.9907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45994.00294843
-Hartree energ DENC = -77918.56309211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85019775
PAW double counting = 82582.83432003 -82186.28769531
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.79472132
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22927570 eV
energy without entropy = -847.24087154 energy(sigma->0) = -847.23314098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.7403667E-03 (-0.2740750E-05)
number of electron 559.9999911 magnetization
augmentation part 41.6776366 magnetization
Broyden mixing:
rms(total) = 0.13378E-02 rms(broyden)= 0.13376E-02
rms(prec ) = 0.17078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8728
6.9106 3.2416 2.5416 2.4675 0.9659 0.9659 1.1773 1.1773 0.8647 1.0427
1.0427 0.9742 0.9742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45994.00294843
-Hartree energ DENC = -77919.25142984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84697386
PAW double counting = 82572.14641094 -82175.60057001
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.10311628
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23001606 eV
energy without entropy = -847.24161191 energy(sigma->0) = -847.23388135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5515610E-03 (-0.4008119E-05)
number of electron 559.9999911 magnetization
augmentation part 41.6779874 magnetization
Broyden mixing:
rms(total) = 0.73093E-03 rms(broyden)= 0.73024E-03
rms(prec ) = 0.87690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8626
7.1003 3.4180 2.6198 2.4790 1.2526 1.2526 0.9874 0.9874 1.0305 1.0305
0.8721 0.8721 1.0871 1.0871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45994.00294843
-Hartree energ DENC = -77919.95399047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84427044
PAW double counting = 82565.28594141 -82168.74083846
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.39766580
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23056762 eV
energy without entropy = -847.24216347 energy(sigma->0) = -847.23443291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.9721049E-04 (-0.3259272E-05)
number of electron 559.9999911 magnetization
augmentation part 41.6777055 magnetization
Broyden mixing:
rms(total) = 0.68576E-03 rms(broyden)= 0.68459E-03
rms(prec ) = 0.76030E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8220
7.3615 3.5468 2.8068 2.4765 1.2556 1.2556 0.9830 0.9830 1.1264 1.1264
0.9083 0.9083 0.9527 0.8199 0.8199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45994.00294843
-Hartree energ DENC = -77920.09063456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84721250
PAW double counting = 82566.73946676 -82170.19416086
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.26426394
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23066484 eV
energy without entropy = -847.24226068 energy(sigma->0) = -847.23453012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3215922E-04 (-0.3469576E-06)
number of electron 559.9999911 magnetization
augmentation part 41.6778619 magnetization
Broyden mixing:
rms(total) = 0.59520E-03 rms(broyden)= 0.59516E-03
rms(prec ) = 0.64306E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8217
7.3965 3.7438 2.8212 2.4529 1.5789 1.2751 1.2751 1.0528 1.0528 0.8588
0.9034 0.9034 0.9757 0.9757 0.9404 0.9404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45994.00294843
-Hartree energ DENC = -77920.13887868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84682422
PAW double counting = 82566.09143111 -82169.54506957
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.21671935
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23069699 eV
energy without entropy = -847.24229284 energy(sigma->0) = -847.23456228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1938747E-04 (-0.2008844E-06)
number of electron 559.9999911 magnetization
augmentation part 41.6778886 magnetization
Broyden mixing:
rms(total) = 0.28189E-03 rms(broyden)= 0.28178E-03
rms(prec ) = 0.31694E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9055
7.8461 4.6825 2.9340 2.4952 2.2122 1.2547 1.2547 1.0105 1.0105 1.0301
1.0160 0.8676 0.8676 0.9909 0.9909 0.9650 0.9650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45994.00294843
-Hartree energ DENC = -77920.17802787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84743743
PAW double counting = 82568.23198223 -82171.68511261
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.17871083
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23071638 eV
energy without entropy = -847.24231223 energy(sigma->0) = -847.23458166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8621908E-05 (-0.1597600E-06)
number of electron 559.9999911 magnetization
augmentation part 41.6778886 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45994.00294843
-Hartree energ DENC = -77920.24222511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84805634
PAW double counting = 82568.83077425 -82172.28361976
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.11542600
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23072500 eV
energy without entropy = -847.24232085 energy(sigma->0) = -847.23459029
--------------------------------------------------------------------------------------------------------
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 -90.3119 2 -90.2997 3 -90.2451 4 -89.9484 5 -90.0525
6 -90.2174 7 -90.4163 8 -90.1678 9 -90.2368 10 -90.2097
11 -89.9192 12 -90.4390 13 -90.2040 14 -90.3706 15 -90.4614
16 -90.2810 17 -91.1906 18 -89.9652 19 -90.4052 20 -90.1889
21 -90.4753 22 -90.2422 23 -90.1673 24 -90.6461 25 -89.9424
26 -90.5945 27 -90.1821 28 -91.1946 29 -90.7749 30 -90.7069
31 -90.4851 32 -75.4336 33 -76.3294 34 -76.1494 35 -75.9985
36 -76.4491 37 -76.1209 38 -76.1396 39 -75.9526 40 -76.0577
41 -76.2378 42 -76.0650 43 -75.6988 44 -76.1970 45 -76.3114
46 -76.1981 47 -76.7541 48 -75.4632 49 -75.9564 50 -76.0981
51 -76.2143 52 -76.4132 53 -76.1880 54 -76.1573 55 -76.2197
56 -76.0442 57 -76.3596 58 -76.0439 59 -76.3552 60 -76.1118
61 -76.0633 62 -76.4892 63 -75.4661 64 -76.5232 65 -76.1318
66 -76.9427 67 -76.5052 68 -76.4354 69 -76.1131 70 -76.5995
71 -76.0675 72 -76.3700 73 -76.0528 74 -76.5523 75 -76.2754
76 -76.7861 77 -76.2922 78 -76.3993 79 -75.4933 80 -76.1118
81 -76.0841 82 -76.5128 83 -76.4859 84 -76.2483 85 -76.1576
86 -76.9627 87 -76.0422 88 -76.5340 89 -76.0344 90 -76.4959
91 -76.1763 92 -76.2843 93 -76.1867 94 -76.3007 95 -76.6155
96 -76.6041 97 -76.2881 98 -76.4015 99 -76.0715 100 -76.4531
101 -74.6919 102 -38.9214 103 -40.6582 104 -38.9568 105 -40.6059
106 -38.9395 107 -40.7113 108 -38.9686 109 -40.6884 110 -40.4940
111 -40.3160 112 -40.5582 113 -40.2950 114 -40.1853 115 -40.6859
116 -38.6160 117 -38.8160
E-fermi : -1.2106 XC(G=0): -6.1495 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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250 -3.2824 2.00000
251 -3.2626 2.00000
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254 -3.2140 2.00000
255 -3.1978 2.00000
256 -3.1687 2.00000
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258 -3.1297 2.00000
259 -3.0991 2.00000
260 -3.0778 2.00000
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262 -3.0527 2.00000
263 -3.0284 2.00000
264 -3.0047 2.00000
265 -2.9930 2.00000
266 -2.9848 2.00000
267 -2.9657 2.00000
268 -2.9472 2.00000
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270 -2.8407 2.00000
271 -2.8046 2.00000
272 -2.7478 2.00000
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274 -2.6894 2.00000
275 -2.6523 2.00000
276 -2.5571 2.00000
277 -2.4983 2.00000
278 -2.4495 2.00000
279 -2.4206 2.00000
280 -1.3789 1.99990
281 2.5572 -0.00000
282 3.1383 -0.00000
283 3.6285 -0.00000
284 4.0273 -0.00000
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286 4.4661 0.00000
287 4.4962 0.00000
288 4.5722 0.00000
289 4.6200 0.00000
290 4.8083 0.00000
291 4.8416 0.00000
292 5.1119 0.00000
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294 5.1922 0.00000
295 5.2397 0.00000
296 5.2896 0.00000
297 5.3718 0.00000
298 5.3785 0.00000
299 5.4533 0.00000
300 5.4891 0.00000
301 5.5902 0.00000
302 5.6435 0.00000
303 5.7166 0.00000
304 5.7208 0.00000
305 5.8529 0.00000
306 5.9099 0.00000
307 5.9954 0.00000
308 6.0386 0.00000
309 6.0911 0.00000
310 6.1247 0.00000
311 6.1907 0.00000
312 6.2221 0.00000
313 6.2543 0.00000
314 6.2727 0.00000
315 6.3391 0.00000
316 6.3485 0.00000
317 6.3653 0.00000
318 6.4106 0.00000
319 6.4549 0.00000
320 6.5129 0.00000
321 6.5486 0.00000
322 6.5586 0.00000
323 6.5873 0.00000
324 6.5930 0.00000
325 6.6329 0.00000
326 6.6552 0.00000
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328 6.7455 0.00000
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333 6.8595 0.00000
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335 6.8804 0.00000
336 6.9260 0.00000
337 6.9928 0.00000
338 6.9976 0.00000
339 7.0356 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.210 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.413 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.199 0.018 0.073 -0.082 -0.008 -0.032
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0.018 -0.012 0.057 6.440 0.023 -0.014 -2.147 -0.010
0.073 -0.040 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.004 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.004 0.736 0.003
-0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57671.20903 57595.79342-69273.18806 -101.01630 445.42577 -170.42571
Hartree 67606.06742 67298.59837-56984.30448 -6.69125 469.45662 -112.94234
E(xc) -2611.03593 -2609.53574 -2611.13563 0.54594 -0.15456 -0.33263
Local ************************118356.04126 109.68314 -934.24918 254.73938
n-local -800.00889 -795.29676 -780.85099 -10.99645 -4.02330 -0.33334
augment 335.36105 332.16498 329.59332 1.12893 1.57300 1.84963
Kinetic 10531.95844 10479.48351 10439.63641 14.98555 23.56624 26.30086
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.6076792 -24.6843441 -40.6109720 7.6395540 1.5945954 -1.1441487
in kB -12.6817837 -17.7786924 -29.2497129 5.5023249 1.1484940 -0.8240635
external PRESSURE = -19.9033963 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.491E+01 0.112E+02 0.736E+02 -.443E+01 -.104E+02 -.735E+02 -.457E+00 -.762E+00 -.327E-01 -.267E-04 -.118E-03 -.240E-03
0.232E+01 0.784E+01 0.231E+03 -.249E+01 -.764E+01 -.231E+03 0.769E-01 -.258E+00 -.307E+00 -.116E-04 -.518E-04 0.179E-03
0.446E+02 0.564E+02 -.460E+03 -.447E+02 -.575E+02 0.459E+03 0.371E-01 0.107E+01 0.454E+00 0.477E-05 -.303E-03 0.415E-03
0.248E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.510E+03 0.320E+00 -.270E+01 0.146E+01 0.103E-03 -.635E-04 0.181E-03
0.188E+02 0.366E+00 -.771E+02 -.159E+02 0.108E+01 0.777E+02 -.296E+01 -.911E+00 -.121E+01 -.106E-03 -.831E-04 -.481E-03
0.814E+01 0.289E+00 0.375E+03 -.796E+01 -.104E+00 -.376E+03 -.188E+00 -.171E+00 0.289E+00 -.728E-04 -.377E-04 0.385E-03
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0.329E+01 -.146E+02 0.509E+03 -.352E+01 0.172E+02 -.511E+03 0.230E+00 -.262E+01 0.162E+01 0.999E-04 0.194E-03 0.390E-04
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0.902E+02 -.464E+02 0.892E+03 -.116E+03 0.420E+02 -.912E+03 0.262E+02 0.444E+01 0.204E+02 0.262E-03 -.326E-03 0.141E-03
0.731E+02 -.459E+02 -.689E+02 -.884E+02 0.551E+02 0.782E+02 0.150E+02 -.898E+01 -.987E+01 -.113E-03 0.226E-03 -.591E-03
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0.983E+01 0.949E+02 0.693E+03 -.121E+02 -.118E+03 -.696E+03 0.224E+01 0.232E+02 0.247E+01 -.849E-04 0.297E-03 0.556E-03
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0.681E+02 -.483E+02 0.909E+03 -.895E+02 0.416E+02 -.934E+03 0.214E+02 0.666E+01 0.249E+02 0.407E-04 -.252E-03 -.709E-04
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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 0.240E-04 0.122E-04 -.125E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.621E-07 -.689E-04 -.600E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.932E-05 0.187E-04 0.176E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.390E-05 0.679E-04 -.996E-04
-.356E+02 0.362E+02 -.268E+02 0.416E+02 -.389E+02 0.224E+02 -.592E+01 0.268E+01 0.431E+01 -.250E-04 -.451E-04 0.248E-04
0.454E+02 0.544E+02 -.976E+02 -.512E+02 -.590E+02 0.943E+02 0.582E+01 0.462E+01 0.327E+01 -.152E-04 -.115E-03 0.733E-04
0.461E+02 -.772E+02 -.146E+03 -.510E+02 0.839E+02 0.146E+03 0.488E+01 -.673E+01 0.448E+00 -.940E-04 -.537E-05 0.137E-03
-.257E+02 0.752E+02 -.164E+03 0.283E+02 -.830E+02 0.165E+03 -.256E+01 0.774E+01 -.597E+00 0.493E-04 -.622E-04 0.277E-03
0.312E+02 0.260E-01 -.205E+03 -.349E+02 -.280E+01 0.211E+03 0.375E+01 0.278E+01 -.685E+01 0.387E-05 0.528E-04 0.378E-03
-.866E+02 0.111E+02 -.167E+03 0.944E+02 -.122E+02 0.170E+03 -.781E+01 0.108E+01 -.261E+01 -.489E-04 0.771E-04 0.125E-03
-.562E+02 0.228E+02 -.123E+03 0.636E+02 -.267E+02 0.123E+03 -.729E+01 0.386E+01 -.557E+00 -.172E-03 0.873E-04 0.113E-03
0.345E+02 -.233E+02 -.530E+02 -.363E+02 0.234E+02 0.445E+02 0.175E+01 -.151E+00 0.824E+01 -.643E-04 0.669E-04 0.282E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.188E+02 0.100E+03 -.327E-12 -.306E-12 -.365E-11 0.139E+03 0.188E+02 -.100E+03 -.579E-03 0.788E-03 0.260E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.021414 0.094686 0.060462
3.65212 1.18156 7.18930 -0.085650 -0.053559 -0.085091
2.94025 0.85502 14.24923 0.006158 0.007302 0.023033
0.98910 3.84707 3.50002 -0.006588 -0.017488 -0.035189
0.92085 3.69558 10.83033 -0.067965 0.536913 -0.611543
3.43530 3.58730 5.34971 -0.010686 0.013815 -0.085847
3.37171 3.35226 12.55559 -0.007576 -0.025037 0.000049
1.26609 6.12413 8.94221 -0.114092 -0.220913 0.243209
3.70954 6.05660 7.17783 -0.034932 0.002189 0.037636
3.23311 5.73672 14.48522 0.045007 -0.050246 -0.041791
1.11662 8.70475 3.42756 0.001192 -0.009515 -0.043150
0.87078 8.50959 10.85368 0.418196 -0.278228 -0.042107
3.51474 8.46827 5.34655 -0.020764 -0.032879 -0.094862
3.39053 8.16177 12.63586 -0.045180 0.046860 -0.004023
6.09869 1.66134 9.05363 0.036096 -0.040062 -0.234556
8.48284 0.93746 7.21389 0.067507 -0.037466 -0.119989
7.94311 1.18218 14.44636 -0.036458 0.017101 0.034140
5.82459 3.56938 3.47336 0.043974 -0.007519 -0.015600
5.85726 4.11193 10.79327 -0.247577 0.865365 -0.170429
8.26296 3.36034 5.36980 0.009557 0.068996 -0.090151
8.18963 3.44204 12.55478 -0.003880 -0.010315 0.008657
6.17059 6.58832 9.01652 -0.059862 -0.085145 0.101142
8.54518 5.86533 7.14066 0.077685 0.016096 0.014218
7.97618 6.37537 15.21221 -0.024121 -0.039901 -0.006904
5.89578 8.44666 3.45139 0.049416 -0.008926 0.000993
5.76001 8.98597 10.84576 0.412839 -0.653034 0.577448
8.36136 8.25931 5.29831 0.011247 0.002390 -0.109548
8.21940 8.33644 12.75299 0.005834 -0.014750 0.010784
9.41083 3.75875 15.25758 -0.008036 -0.001309 -0.008327
5.29897 2.09766 15.15854 0.024676 0.016019 -0.019181
5.52055 5.01206 16.21899 0.018581 0.013033 0.008471
0.70693 0.14143 2.41478 -0.016891 -0.014956 0.022576
0.80354 0.27316 10.26625 -0.097962 -0.025801 0.005756
2.94701 2.33916 6.28181 0.005587 0.006442 0.037694
2.89170 1.80795 12.91914 -0.014012 0.031520 -0.027435
1.51405 2.61122 2.51433 0.000703 0.037590 0.011798
1.53129 2.68814 9.71572 -0.028810 -0.181649 -0.069789
4.08418 4.76374 6.26957 0.021532 -0.069095 -0.006324
3.51479 4.24025 13.92482 0.008099 0.024441 0.023212
4.54227 3.00340 4.30632 0.032600 -0.020713 0.012152
4.37915 3.64663 11.25426 -0.464949 -0.664258 1.106343
2.17960 4.23687 4.54798 -0.037524 0.019636 0.021174
1.95116 3.97006 12.01673 0.015634 0.006250 0.010326
2.61443 0.67776 8.34077 0.025196 -0.005727 -0.010944
1.47467 0.66707 14.93418 -0.000205 -0.000038 0.011922
0.14594 1.40314 7.86828 -0.034513 0.024275 -0.017199
8.73889 2.23701 15.43276 0.014288 -0.005300 -0.000297
0.50429 5.06347 2.56386 -0.008712 -0.017615 0.023942
0.70026 5.12930 10.09721 -0.305163 0.182379 -0.506829
3.01379 7.22496 6.27768 -0.012067 0.051416 -0.008189
3.74268 6.71184 13.26973 -0.021584 -0.037031 0.002025
1.62502 7.42434 2.49227 0.003412 0.006939 0.024561
1.41301 7.57706 9.64875 -0.050195 0.131664 -0.006854
4.11910 9.66193 6.27926 0.021186 -0.022408 0.027255
3.67839 9.21320 13.84283 -0.001829 -0.019008 -0.020023
4.65353 7.88023 4.34164 0.015629 0.004653 0.032412
4.29534 8.47306 11.32413 0.168449 -0.058973 -0.000687
2.28489 9.10392 4.49575 -0.011587 0.025964 0.035438
1.83891 8.36645 12.16404 0.024647 0.023811 0.024008
2.70938 5.61923 8.39061 0.073146 0.017982 -0.073864
0.28934 6.25201 7.65414 -0.020804 0.063446 -0.086978
8.94036 5.20010 15.92927 -0.019529 -0.003753 0.006686
5.44646 9.61874 2.44216 0.012468 -0.010780 0.014599
5.61774 0.77526 10.33697 0.068146 -0.058537 0.260533
7.97477 1.89250 6.00260 -0.025633 0.022947 0.042935
7.66273 1.96315 13.03180 0.005237 0.023678 -0.021843
6.34807 2.30089 2.53032 -0.009328 0.026336 0.007271
6.42912 3.15709 9.60395 0.087253 -0.052333 0.207908
8.57548 4.32833 6.63677 -0.011609 -0.088842 -0.032563
9.03430 4.16227 13.72047 0.008614 -0.002441 -0.000761
9.51132 3.20221 4.34874 0.052205 -0.032613 0.004540
9.23204 3.17467 11.40587 1.103316 -0.330763 -1.755169
6.98899 3.94268 4.55149 -0.044563 0.012753 0.015113
6.89398 4.24118 12.04801 -0.006381 -0.003866 -0.010900
7.40348 0.94330 8.42361 -0.098614 0.025754 0.087339
6.50765 0.95086 15.22428 0.017100 0.010509 -0.008050
4.96210 1.80524 7.91040 0.078832 0.018184 0.097535
3.83248 1.48822 15.48581 -0.037941 -0.010260 -0.012789
5.40975 4.75821 2.47045 -0.007836 -0.002378 -0.007837
5.73783 5.63544 10.25661 -0.196933 0.061138 -0.332007
8.05979 6.77225 5.88408 -0.033130 0.041298 0.007700
8.24122 6.99322 13.69839 0.012383 0.022002 -0.024017
6.38818 7.16377 2.51243 0.009166 0.017881 0.014375
6.32809 8.08806 9.62085 -0.015250 0.131549 -0.042119
8.67768 9.19784 6.59030 0.012321 -0.020144 0.023231
8.65557 9.53433 13.90272 0.010948 -0.019623 -0.013093
9.60864 8.12604 4.27782 0.060495 -0.026296 0.023823
9.13650 8.06737 11.37972 -0.637212 0.488188 1.553109
7.09137 8.85605 4.48321 -0.050890 0.037172 0.003334
6.76928 8.82104 12.15935 -0.003703 0.000257 -0.000835
7.57319 6.05444 8.42243 -0.026495 -0.004905 0.000371
6.52532 5.63757 15.09392 0.029425 0.029686 -0.028503
5.07830 6.63346 7.82361 0.013576 0.023337 -0.041728
4.07861 5.71540 15.90864 -0.006241 0.018271 -0.012683
5.58635 3.37237 16.11748 -0.001357 -0.011699 -0.030672
5.24529 2.52015 13.55877 -0.012665 -0.013993 -0.001887
8.05246 7.54782 16.35059 -0.005862 -0.013003 0.006649
1.18794 3.57258 15.79182 0.007046 0.004137 0.005700
1.73257 6.27623 14.82922 -0.014227 -0.014742 -0.008167
5.92527 5.41202 17.75629 -0.007558 0.022212 0.000998
3.55451 6.75412 18.73509 -0.089693 0.090200 0.385307
1.01464 1.08523 2.51103 0.003021 -0.016213 -0.013539
1.95568 2.89529 1.69761 0.007291 -0.015229 -0.005349
0.94436 5.95778 2.56480 0.010720 0.012281 -0.011984
2.05618 7.67303 1.65822 0.000007 -0.016163 0.000900
5.78160 0.81113 2.52924 0.002197 -0.015306 -0.027676
6.72430 2.56641 1.67514 0.000290 -0.011936 0.003992
5.78424 5.68039 2.53562 0.012930 0.019836 -0.010749
6.77779 7.41649 1.65929 0.003985 -0.018323 0.004864
6.00375 2.17363 13.03607 -0.003699 -0.004450 -0.012644
0.78731 0.11087 14.51687 0.009961 0.002724 -0.000306
7.47376 8.32308 16.26701 -0.014383 -0.003830 -0.011470
1.47278 2.63814 15.84935 0.010137 -0.006174 0.002651
1.31363 5.93355 15.63878 0.023214 0.007626 0.044343
6.84622 5.27155 18.03390 -0.056952 0.023129 0.015340
4.41347 6.29544 18.77683 0.080870 -0.013661 0.014390
3.37394 6.76063 17.78420 -0.094786 0.018860 -0.275329
-----------------------------------------------------------------------------------
total drift: 0.079739 0.022127 -0.000423
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2307250039 eV
energy without entropy= -847.2423208505 energy(sigma->0) = -847.23459029
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.530 2.153
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.472 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.970 0.492 2.086
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.515 2.114
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.117
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.478 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.468 2.031
25 0.629 0.982 0.500 2.112
26 0.616 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.440 1.943
29 0.624 0.960 0.478 2.061
30 0.627 0.973 0.491 2.091
31 0.625 0.971 0.492 2.088
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.977 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.001 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.989 0.006 4.229
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.989 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.993 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.975 0.005 4.209
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.983 0.006 4.230
93 1.231 3.007 0.005 4.242
94 1.239 2.972 0.006 4.217
95 1.233 2.988 0.005 4.226
96 1.243 2.986 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.244 2.961 0.011 4.215
100 1.240 2.964 0.010 4.215
101 1.250 2.940 0.016 4.205
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.146 0.006 0.000 0.153
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.151 0.006 0.000 0.158
116 0.155 0.006 0.000 0.162
117 0.159 0.006 0.000 0.165
--------------------------------------------------
tot 108.14 239.33 16.13 363.60
total amount of memory used by VASP MPI-rank0 426174. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12108. 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): 1070.228
User time (sec): 882.220
System time (sec): 188.008
Elapsed time (sec): 1072.625
Maximum memory used (kb): 943336.
Average memory used (kb): N/A
Minor page faults: 309268
Major page faults: 0
Voluntary context switches: 23044