iterations/neb0_image01_iter29_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 05:10:55
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 0.618- 39 1.62 99 1.63 51 1.64 94 1.67
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 55 1.63 51 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 0.352 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.386 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 0.565 0.515 0.694- 94 1.62 92 1.64 95 1.65 100 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 0.360 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 0.381 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 0.862 0.519- 14 1.63 12 1.63
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.916 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 1.64
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.419 0.587 0.680- 31 1.62 10 1.67
95 0.570 0.347 0.689- 30 1.62 31 1.65
96 0.539 0.261 0.580- 110 0.98 30 1.65
97 0.827 0.776 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.176 0.642 0.631- 114 0.97 10 1.63
100 0.611 0.549 0.760- 115 0.98 31 1.65
101 0.362 0.695 0.799- 116 0.96 117 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 0.615 0.223 0.557- 96 0.98
111 0.082 0.011 0.620- 45 0.98
112 0.766 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 0.708 0.539 0.770- 100 0.98
116 0.447 0.646 0.800- 101 0.96
117 0.343 0.696 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
0.302355870 0.087564640 0.608528030
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346050910 0.344240190 0.536035430
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331711130 0.588385900 0.618496600
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347208700 0.838335370 0.539248530
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814548100 0.121052660 0.616760240
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840073680 0.352445340 0.535851930
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817393580 0.654939660 0.649772950
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.842954370 0.855050470 0.544399370
0.965196300 0.385699880 0.651272660
0.543299740 0.216345210 0.647707830
0.565026830 0.515111080 0.693873930
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297836970 0.185742170 0.551756460
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360472560 0.435126180 0.594711900
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200138860 0.407161310 0.513046970
0.268303470 0.069554680 0.356021960
0.152007640 0.068012290 0.637861030
0.014977020 0.143995640 0.335854020
0.897373170 0.228972150 0.658638210
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.381141700 0.687994000 0.565817610
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377960970 0.945117860 0.590995880
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188309410 0.861630960 0.519427820
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916483920 0.533779310 0.679935170
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.785970360 0.200718740 0.556150030
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.925929630 0.426734740 0.585736610
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707325690 0.434923580 0.514272580
0.759774050 0.096805540 0.359557990
0.667631130 0.098965870 0.650344330
0.509230030 0.185260820 0.337651730
0.393268740 0.152137650 0.661414240
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.843055570 0.717296490 0.584803980
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887316880 0.977667930 0.593625520
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694394150 0.905235770 0.519015500
0.777189760 0.621330640 0.359507640
0.667974600 0.581135180 0.646031100
0.521155360 0.680751250 0.333947090
0.418771780 0.587156040 0.679804600
0.570244990 0.346772440 0.688890880
0.538966580 0.261263850 0.579627930
0.827029260 0.776037760 0.697975830
0.121195210 0.367100310 0.674384510
0.175779430 0.641776480 0.631262560
0.610839220 0.549362950 0.760260080
0.361649950 0.695129660 0.799288420
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
0.615427650 0.223479680 0.557208270
0.081779910 0.011166360 0.619729810
0.766455120 0.854713070 0.694274500
0.150764140 0.271294780 0.676670660
0.130084150 0.609445300 0.665719730
0.707767460 0.538709260 0.770252780
0.447491380 0.646309610 0.800207520
0.343255850 0.695774110 0.758569160
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
0.30235587 0.08756464 0.60852803
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34605091 0.34424019 0.53603543
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33171113 0.58838590 0.61849660
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34720870 0.83833537 0.53924853
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81454810 0.12105266 0.61676024
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84007368 0.35244534 0.53585193
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81739358 0.65493966 0.64977295
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84295437 0.85505047 0.54439937
0.96519630 0.38569988 0.65127266
0.54329974 0.21634521 0.64770783
0.56502683 0.51511108 0.69387393
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29783697 0.18574217 0.55175646
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36047256 0.43512618 0.59471190
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20013886 0.40716131 0.51304697
0.26830347 0.06955468 0.35602196
0.15200764 0.06801229 0.63786103
0.01497702 0.14399564 0.33585402
0.89737317 0.22897215 0.65863821
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38114170 0.68799400 0.56581761
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37796097 0.94511786 0.59099588
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18830941 0.86163096 0.51942782
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91648392 0.53377931 0.67993517
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78597036 0.20071874 0.55615003
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92592963 0.42673474 0.58573661
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70732569 0.43492358 0.51427258
0.75977405 0.09680554 0.35955799
0.66763113 0.09896587 0.65034433
0.50923003 0.18526082 0.33765173
0.39326874 0.15213765 0.66141424
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84305557 0.71729649 0.58480398
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88731688 0.97766793 0.59362552
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69439415 0.90523577 0.51901550
0.77718976 0.62133064 0.35950764
0.66797460 0.58113518 0.64603110
0.52115536 0.68075125 0.33394709
0.41877178 0.58715604 0.67980460
0.57024499 0.34677244 0.68889088
0.53896658 0.26126385 0.57962793
0.82702926 0.77603776 0.69797583
0.12119521 0.36710031 0.67438451
0.17577943 0.64177648 0.63126256
0.61083922 0.54936295 0.76026008
0.36164995 0.69512966 0.79928842
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
0.61542765 0.22347968 0.55720827
0.08177991 0.01116636 0.61972981
0.76645512 0.85471307 0.69427450
0.15076414 0.27129478 0.67667066
0.13008415 0.60944530 0.66571973
0.70776746 0.53870926 0.77025278
0.44749138 0.64630961 0.80020752
0.34325585 0.69577411 0.75856916
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94625235 0.85325787 14.25639996
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37203080 3.35438657 12.55806652
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23229940 5.73342049 14.48994043
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38331268 8.16900811 12.63334200
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93721734 1.17957586 14.44926154
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18594676 3.43434018 12.55376754
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96494461 6.38194163 15.22267275
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21401713 8.33188540 12.75401423
9.40518161 3.75838305 15.25780747
5.29408652 2.10813696 15.17429177
5.50580224 5.01940720 16.25585639
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90221874 1.80993114 12.92637378
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51255998 4.24000874 13.93272009
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95021710 3.96751010 12.01950024
2.61443487 0.67776306 8.34076855
1.48121109 0.66273352 14.94360410
0.14594088 1.40313959 7.86828051
8.74429133 2.23117790 15.43036522
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.71396669 6.70403369 13.25579391
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68297264 9.20953087 13.84566236
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83494715 8.39600780 12.16898875
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93051259 5.20131641 15.92930358
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65874670 1.95586763 13.02930493
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02255461 4.15823986 13.72244986
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89240787 4.23803454 12.04821344
7.40348147 0.94330416 8.42360953
6.50561137 0.96435511 15.23605885
4.96210037 1.80524071 7.91039668
3.83213645 1.48247795 15.49540116
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.21500325 6.98956653 13.70060051
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64629962 9.52670916 13.90726872
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76639880 8.82090702 12.15932905
7.57318572 6.05444458 8.42242995
6.50895825 5.66276716 15.13500988
5.07830460 6.63345802 7.82360556
4.08064623 5.72143634 15.92624463
5.55664966 3.37906162 16.13911509
5.25186282 2.54583856 13.57933766
8.05883776 7.56196027 16.35195439
1.18096491 3.57714289 15.79926450
1.71285102 6.25367539 14.78901725
5.95221283 5.35316838 17.81112987
3.52403284 6.77356585 18.72547333
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
5.99692396 2.17765752 13.05409704
0.79688961 0.10880859 14.51883168
7.46858395 8.32859766 16.26524082
1.46909402 2.64358315 15.85282369
1.26758158 5.93863003 15.59626880
6.89671262 5.24935542 18.04523565
4.36049920 6.29784766 18.74700571
3.34479484 6.77984558 17.77151554
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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 1345
Maximum index for augmentation-charges 1352 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4231134E+04 (-0.2386357E+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 = 45829.04121827
-Hartree energ DENC = -75934.28481161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.78616463
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01153321
eigenvalues EBANDS = -1936.45724650
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.13370797 eV
energy without entropy = 4231.14524118 energy(sigma->0) = 4231.13755238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662003E+04 (-0.4558865E+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 = 45829.04121827
-Hartree energ DENC = -75934.28481161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.78616463
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01438074
eigenvalues EBANDS = -6598.48626613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.86939771 eV
energy without entropy = -430.88377845 energy(sigma->0) = -430.87419129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5126317E+03 (-0.5104318E+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 = 45829.04121827
-Hartree energ DENC = -75934.28481161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.78616463
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01519082
eigenvalues EBANDS = -7111.11878255
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.50110405 eV
energy without entropy = -943.51629486 energy(sigma->0) = -943.50616765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220532E+02 (-0.1215985E+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 = 45829.04121827
-Hartree energ DENC = -75934.28481161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.78616463
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01486643
eigenvalues EBANDS = -7123.32377695
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.70642284 eV
energy without entropy = -955.72128926 energy(sigma->0) = -955.71137831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4010816E+00 (-0.4005300E+00)
number of electron 559.9999782 magnetization
augmentation part 51.8898947 magnetization
Broyden mixing:
rms(total) = 0.81247E+01 rms(broyden)= 0.81191E+01
rms(prec ) = 0.84365E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.04121827
-Hartree energ DENC = -75934.28481161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.78616463
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01476537
eigenvalues EBANDS = -7123.72475747
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.10750441 eV
energy without entropy = -956.12226979 energy(sigma->0) = -956.11242620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081066E+03 (-0.4711939E+02)
number of electron 559.9999827 magnetization
augmentation part 42.2440744 magnetization
Broyden mixing:
rms(total) = 0.37642E+01 rms(broyden)= 0.37619E+01
rms(prec ) = 0.37969E+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 = 45829.04121827
-Hartree energ DENC = -77239.92875287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.78185128
PAW double counting = 45910.36048891 -45513.72769666
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5770.25678523
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.00090944 eV
energy without entropy = -848.01250532 energy(sigma->0) = -848.00477474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4651696E+00 (-0.1442029E+01)
number of electron 559.9999829 magnetization
augmentation part 41.5664741 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= 1.2786
1.2786 1.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.04121827
-Hartree energ DENC = -77447.79440753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.93608599
PAW double counting = 65566.04911857 -65169.08152491
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.41499707
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.53573985 eV
energy without entropy = -847.54733569 energy(sigma->0) = -847.53960513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3343509E+00 (-0.9624488E-01)
number of electron 559.9999827 magnetization
augmentation part 41.7786965 magnetization
Broyden mixing:
rms(total) = 0.59353E+00 rms(broyden)= 0.59351E+00
rms(prec ) = 0.61076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5577
1.0862 1.0862 2.5008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.04121827
-Hartree energ DENC = -77544.58478622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.91371607
PAW double counting = 75604.22716184 -75207.31852995
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.20893579
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20138895 eV
energy without entropy = -847.21298479 energy(sigma->0) = -847.20525423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4427245E-01 (-0.4098335E-01)
number of electron 559.9999828 magnetization
augmentation part 41.7041206 magnetization
Broyden mixing:
rms(total) = 0.85644E-01 rms(broyden)= 0.85600E-01
rms(prec ) = 0.96046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
2.5208 1.0376 1.0376 1.4123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.04121827
-Hartree energ DENC = -77668.45927982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82919945
PAW double counting = 83448.58771782 -83052.24928050
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5361.63545855
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15711650 eV
energy without entropy = -847.16871234 energy(sigma->0) = -847.16098178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6797866E-02 (-0.7101509E-02)
number of electron 559.9999828 magnetization
augmentation part 41.6607984 magnetization
Broyden mixing:
rms(total) = 0.58942E-01 rms(broyden)= 0.58912E-01
rms(prec ) = 0.67037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3846
2.5550 1.6611 1.0258 1.0258 0.6551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.04121827
-Hartree energ DENC = -77691.59006362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38467174
PAW double counting = 83008.61835953 -82612.24288034
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5339.10398678
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16391437 eV
energy without entropy = -847.17551021 energy(sigma->0) = -847.16777965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1692103E-04 (-0.6460229E-03)
number of electron 559.9999828 magnetization
augmentation part 41.6745349 magnetization
Broyden mixing:
rms(total) = 0.33488E-01 rms(broyden)= 0.33485E-01
rms(prec ) = 0.42187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4772
2.4976 2.2600 1.0331 1.0331 1.0196 1.0196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.04121827
-Hartree energ DENC = -77702.07960723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48648725
PAW double counting = 82801.92351999 -82405.46672476
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5328.79755779
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16389745 eV
energy without entropy = -847.17549329 energy(sigma->0) = -847.16776273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1624845E-02 (-0.7076680E-03)
number of electron 559.9999828 magnetization
augmentation part 41.6749221 magnetization
Broyden mixing:
rms(total) = 0.11715E-01 rms(broyden)= 0.11702E-01
rms(prec ) = 0.20624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
2.9463 2.5198 1.1471 1.1471 0.9069 0.9238 0.9238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.04121827
-Hartree energ DENC = -77719.02516976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62792080
PAW double counting = 82476.60464187 -82080.08101029
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5312.06189002
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16552229 eV
energy without entropy = -847.17711813 energy(sigma->0) = -847.16938757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3331511E-02 (-0.4245568E-03)
number of electron 559.9999828 magnetization
augmentation part 41.6802646 magnetization
Broyden mixing:
rms(total) = 0.13416E-01 rms(broyden)= 0.13410E-01
rms(prec ) = 0.17523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
3.1183 2.5408 1.1446 1.1446 1.1411 1.1411 0.8848 0.8848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.04121827
-Hartree energ DENC = -77731.22229908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69634958
PAW double counting = 82382.44619064 -81985.87469312
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5299.98438692
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16885380 eV
energy without entropy = -847.18044964 energy(sigma->0) = -847.17271908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.3844302E-02 (-0.2782222E-03)
number of electron 559.9999828 magnetization
augmentation part 41.6794124 magnetization
Broyden mixing:
rms(total) = 0.94157E-02 rms(broyden)= 0.94074E-02
rms(prec ) = 0.12306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5928
3.4903 2.4430 2.1945 1.1223 1.1223 0.9152 1.0271 1.0100 1.0100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.04121827
-Hartree energ DENC = -77738.30489638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72309114
PAW double counting = 82428.18970290 -82031.61772876
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5292.93285210
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17269811 eV
energy without entropy = -847.18429395 energy(sigma->0) = -847.17656339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4769335E-02 (-0.1167683E-03)
number of electron 559.9999828 magnetization
augmentation part 41.6777681 magnetization
Broyden mixing:
rms(total) = 0.35102E-02 rms(broyden)= 0.35041E-02
rms(prec ) = 0.53826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7053
4.7676 2.7667 2.4875 1.0745 1.0745 1.0834 1.0834 0.9163 0.9163 0.8828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.04121827
-Hartree energ DENC = -77746.78026519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75590257
PAW double counting = 82525.80674732 -82129.24116292
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5284.48867432
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17746744 eV
energy without entropy = -847.18906328 energy(sigma->0) = -847.18133272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2295066E-02 (-0.4324004E-04)
number of electron 559.9999828 magnetization
augmentation part 41.6762890 magnetization
Broyden mixing:
rms(total) = 0.36207E-02 rms(broyden)= 0.36192E-02
rms(prec ) = 0.42986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7104
5.3193 2.8231 2.4711 1.0142 1.0142 1.0226 1.0226 1.1719 1.1236 0.8618
0.9703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.04121827
-Hartree energ DENC = -77751.02101312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76224951
PAW double counting = 82543.37731760 -82146.81655468
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5280.25174691
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17976251 eV
energy without entropy = -847.19135835 energy(sigma->0) = -847.18362779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1069607E-02 (-0.1822069E-04)
number of electron 559.9999828 magnetization
augmentation part 41.6763352 magnetization
Broyden mixing:
rms(total) = 0.24304E-02 rms(broyden)= 0.24289E-02
rms(prec ) = 0.29006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7262
5.6355 2.8211 2.4615 1.3438 1.3438 1.2622 1.0533 1.0533 0.8752 0.8752
0.9949 0.9949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.04121827
-Hartree energ DENC = -77752.18776745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75795237
PAW double counting = 82528.07837884 -82131.51857573
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5279.08080524
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18083211 eV
energy without entropy = -847.19242795 energy(sigma->0) = -847.18469739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.7093241E-03 (-0.2691135E-05)
number of electron 559.9999828 magnetization
augmentation part 41.6766227 magnetization
Broyden mixing:
rms(total) = 0.13219E-02 rms(broyden)= 0.13217E-02
rms(prec ) = 0.16911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8704
6.8898 3.2193 2.5330 2.4743 0.9703 0.9703 1.1842 1.1842 0.8729 1.0422
1.0422 0.9661 0.9661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.04121827
-Hartree energ DENC = -77752.85337768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75438382
PAW double counting = 82517.66516068 -82121.10609131
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.41160206
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18154144 eV
energy without entropy = -847.19313728 energy(sigma->0) = -847.18540672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.5428735E-03 (-0.3826277E-05)
number of electron 559.9999828 magnetization
augmentation part 41.6769797 magnetization
Broyden mixing:
rms(total) = 0.70933E-03 rms(broyden)= 0.70865E-03
rms(prec ) = 0.85686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8601
7.0830 3.4064 2.6191 2.4770 1.2463 1.2463 0.9906 0.9906 1.0272 1.0272
0.8763 0.8763 1.0873 1.0873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.04121827
-Hartree energ DENC = -77753.55614701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75168387
PAW double counting = 82510.52961677 -82113.97138654
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.70583651
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18208431 eV
energy without entropy = -847.19368015 energy(sigma->0) = -847.18594959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.9607117E-04 (-0.3080402E-05)
number of electron 559.9999828 magnetization
augmentation part 41.6767215 magnetization
Broyden mixing:
rms(total) = 0.65510E-03 rms(broyden)= 0.65399E-03
rms(prec ) = 0.72961E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8245
7.3606 3.5516 2.8116 2.4763 1.2800 1.2800 0.9861 0.9861 1.1364 1.1089
0.9085 0.9085 0.9700 0.8014 0.8014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.04121827
-Hartree energ DENC = -77753.69598309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75459054
PAW double counting = 82511.92300639 -82115.36463842
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.56914089
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18218038 eV
energy without entropy = -847.19377622 energy(sigma->0) = -847.18604566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3437959E-04 (-0.3530412E-06)
number of electron 559.9999828 magnetization
augmentation part 41.6768525 magnetization
Broyden mixing:
rms(total) = 0.58697E-03 rms(broyden)= 0.58693E-03
rms(prec ) = 0.63335E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8295
7.4275 3.7707 2.8284 2.4547 1.6463 1.2675 1.2675 1.0556 1.0556 0.8615
0.8941 0.8941 0.9549 0.9549 0.9691 0.9691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.04121827
-Hartree energ DENC = -77753.74954457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75441267
PAW double counting = 82511.31437715 -82114.75494615
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.51649896
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18221476 eV
energy without entropy = -847.19381060 energy(sigma->0) = -847.18608004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1869595E-04 (-0.2021203E-06)
number of electron 559.9999828 magnetization
augmentation part 41.6768860 magnetization
Broyden mixing:
rms(total) = 0.28336E-03 rms(broyden)= 0.28326E-03
rms(prec ) = 0.31627E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9060
7.8351 4.6758 2.9306 2.4972 2.2063 1.2551 1.2551 0.9936 0.9936 1.0106
1.0106 1.0309 1.0309 0.8671 0.8671 0.9711 0.9711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.04121827
-Hartree energ DENC = -77753.79008248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75495221
PAW double counting = 82513.44077265 -82116.88077376
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.47708718
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18223346 eV
energy without entropy = -847.19382930 energy(sigma->0) = -847.18609874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7791983E-05 (-0.1719602E-06)
number of electron 559.9999828 magnetization
augmentation part 41.6768860 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.04121827
-Hartree energ DENC = -77753.84569222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75550130
PAW double counting = 82513.95729370 -82117.39703656
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.42229257
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18224125 eV
energy without entropy = -847.19383709 energy(sigma->0) = -847.18610653
--------------------------------------------------------------------------------------------------------
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 -90.3089 2 -90.2998 3 -90.2562 4 -89.9468 5 -90.0646
6 -90.2172 7 -90.4335 8 -90.1812 9 -90.2402 10 -90.2736
11 -89.9177 12 -90.4447 13 -90.2042 14 -90.3778 15 -90.4606
16 -90.2805 17 -91.1966 18 -89.9629 19 -90.4024 20 -90.1886
21 -90.4732 22 -90.2445 23 -90.1707 24 -90.6434 25 -89.9404
26 -90.5906 27 -90.1820 28 -91.1978 29 -90.7883 30 -90.6933
31 -90.5223 32 -75.4313 33 -76.3157 34 -76.1495 35 -76.0136
36 -76.4467 37 -76.1244 38 -76.1410 39 -75.9576 40 -76.0564
41 -76.2451 42 -76.0643 43 -75.7109 44 -76.1972 45 -76.3172
46 -76.1964 47 -76.7482 48 -75.4609 49 -75.9693 50 -76.1003
51 -76.1865 52 -76.4110 53 -76.2160 54 -76.1575 55 -76.2344
56 -76.0433 57 -76.3611 58 -76.0433 59 -76.3799 60 -76.1190
61 -76.0711 62 -76.5093 63 -75.4632 64 -76.5214 65 -76.1313
66 -76.9393 67 -76.5019 68 -76.4347 69 -76.1146 70 -76.6009
71 -76.0665 72 -76.3745 73 -76.0517 74 -76.5482 75 -76.2750
76 -76.7958 77 -76.2921 78 -76.4014 79 -75.4901 80 -76.1144
81 -76.0855 82 -76.5160 83 -76.4827 84 -76.2493 85 -76.1578
86 -76.9469 87 -76.0414 88 -76.5388 89 -76.0333 90 -76.4955
91 -76.1793 92 -76.2889 93 -76.1894 94 -76.4042 95 -76.5894
96 -76.6001 97 -76.2936 98 -76.4010 99 -76.0776 100 -76.3916
101 -74.7740 102 -38.9190 103 -40.6554 104 -38.9546 105 -40.6034
106 -38.9365 107 -40.7072 108 -38.9654 109 -40.6845 110 -40.5082
111 -40.3232 112 -40.5642 113 -40.2959 114 -40.1832 115 -40.5717
116 -38.8442 117 -38.8540
E-fermi : -1.2827 XC(G=0): -6.1511 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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266 -2.9856 2.00000
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276 -2.5548 2.00000
277 -2.4968 2.00000
278 -2.4630 2.00000
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280 -1.4511 1.99996
281 2.5436 -0.00000
282 3.1399 -0.00000
283 3.6244 -0.00000
284 4.0010 -0.00000
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286 4.4703 0.00000
287 4.5007 0.00000
288 4.5653 0.00000
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290 4.8012 0.00000
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297 5.3608 0.00000
298 5.3767 0.00000
299 5.4399 0.00000
300 5.4820 0.00000
301 5.5879 0.00000
302 5.6312 0.00000
303 5.7117 0.00000
304 5.7140 0.00000
305 5.8520 0.00000
306 5.9083 0.00000
307 5.9777 0.00000
308 6.0264 0.00000
309 6.0793 0.00000
310 6.1117 0.00000
311 6.1894 0.00000
312 6.2242 0.00000
313 6.2520 0.00000
314 6.2592 0.00000
315 6.3378 0.00000
316 6.3515 0.00000
317 6.3695 0.00000
318 6.4132 0.00000
319 6.4498 0.00000
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321 6.5459 0.00000
322 6.5604 0.00000
323 6.5671 0.00000
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336 6.9243 0.00000
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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 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 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 57489.66732 57432.38265-69093.19733 -97.26763 434.01292 -162.70755
Hartree 67425.22464 67136.22076-56807.47987 -3.98462 460.05640 -106.70465
E(xc) -2610.95492 -2609.44173 -2611.00285 0.55126 -0.14650 -0.36200
Local ************************117998.79748 102.71706 -912.23278 239.52522
n-local -800.03787 -795.61428 -781.27331 -10.92177 -4.24274 0.08667
augment 335.34467 332.24427 329.58728 1.14566 1.53350 1.89308
Kinetic 10531.13397 10480.12974 10438.49671 15.22042 23.00476 27.04449
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.2492923 -24.5880446 -42.4746948 7.4603899 1.9855595 -1.2247400
in kB -12.4236585 -17.7093335 -30.5920437 5.3732834 1.4300826 -0.8821087
external PRESSURE = -20.2416786 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 -.415E-01 -.162E-04 -.114E-03 -.239E-03
0.231E+01 0.782E+01 0.231E+03 -.247E+01 -.762E+01 -.231E+03 0.773E-01 -.258E+00 -.308E+00 -.202E-04 -.619E-04 0.168E-03
0.445E+02 0.565E+02 -.458E+03 -.445E+02 -.575E+02 0.458E+03 -.115E-01 0.995E+00 0.145E+00 0.658E-05 -.295E-03 0.420E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.865E-04 -.347E-05 0.135E-03
0.186E+02 0.190E+00 -.775E+02 -.157E+02 0.121E+01 0.781E+02 -.291E+01 -.873E+00 -.115E+01 -.102E-03 -.766E-04 -.454E-03
0.814E+01 0.283E+00 0.375E+03 -.796E+01 -.101E+00 -.375E+03 -.188E+00 -.170E+00 0.291E+00 -.690E-04 -.350E-04 0.354E-03
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0.902E+02 -.464E+02 0.891E+03 -.116E+03 0.420E+02 -.912E+03 0.262E+02 0.444E+01 0.204E+02 0.238E-03 -.316E-03 0.976E-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 0.634E-05 -.279E-04 -.195E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.232E-05 -.586E-04 -.208E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.277E-04 -.209E-04 0.822E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.879E-05 0.727E-04 -.115E-03
-.350E+02 0.377E+02 -.270E+02 0.408E+02 -.405E+02 0.226E+02 -.585E+01 0.286E+01 0.436E+01 -.178E-04 -.486E-04 0.273E-04
0.458E+02 0.543E+02 -.967E+02 -.516E+02 -.589E+02 0.934E+02 0.581E+01 0.461E+01 0.333E+01 -.102E-04 -.110E-03 0.772E-04
0.471E+02 -.763E+02 -.146E+03 -.521E+02 0.830E+02 0.145E+03 0.497E+01 -.665E+01 0.477E+00 -.756E-04 -.290E-04 0.140E-03
-.259E+02 0.752E+02 -.164E+03 0.285E+02 -.830E+02 0.164E+03 -.259E+01 0.774E+01 -.566E+00 0.441E-04 -.589E-04 0.271E-03
0.319E+02 -.257E+01 -.203E+03 -.358E+02 0.290E-01 0.210E+03 0.396E+01 0.254E+01 -.680E+01 -.244E-05 0.571E-04 0.369E-03
-.874E+02 0.810E+01 -.163E+03 0.948E+02 -.881E+01 0.165E+03 -.777E+01 0.765E+00 -.219E+01 -.633E-04 0.782E-04 0.116E-03
-.566E+02 0.253E+02 -.121E+03 0.648E+02 -.299E+02 0.122E+03 -.752E+01 0.424E+01 -.395E+00 -.152E-03 0.812E-04 0.111E-03
0.340E+02 -.234E+02 -.530E+02 -.359E+02 0.236E+02 0.447E+02 0.170E+01 -.142E+00 0.817E+01 -.546E-04 0.630E-04 0.269E-03
-----------------------------------------------------------------------------------------------
-.142E+03 -.205E+02 0.100E+03 0.284E-13 -.114E-12 -.533E-11 0.142E+03 0.205E+02 -.100E+03 -.624E-03 0.921E-03 0.254E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.010815 0.080133 0.068833
3.65212 1.18156 7.18930 -0.085169 -0.053300 -0.085494
2.94625 0.85326 14.25640 -0.021783 -0.006683 -0.026781
0.98910 3.84707 3.50002 -0.006975 -0.017757 -0.037990
0.92085 3.69558 10.83033 -0.057531 0.527449 -0.582138
3.43530 3.58730 5.34971 -0.010860 0.012105 -0.089066
3.37203 3.35439 12.55807 0.025437 0.036129 0.054737
1.26609 6.12413 8.94221 -0.113061 -0.242951 0.227307
3.70954 6.05660 7.17783 -0.030588 0.002400 0.031172
3.23230 5.73342 14.48994 -0.069133 0.060163 -0.041991
1.11662 8.70475 3.42756 0.000937 -0.009248 -0.045938
0.87078 8.50959 10.85368 0.362618 -0.181776 -0.045792
3.51474 8.46827 5.34655 -0.019909 -0.030967 -0.098382
3.38331 8.16901 12.63334 0.055161 -0.141104 0.060659
6.09869 1.66134 9.05363 0.035751 -0.040852 -0.232857
8.48284 0.93746 7.21389 0.068843 -0.036089 -0.119085
7.93722 1.17958 14.44926 0.039023 0.006611 -0.032350
5.82459 3.56938 3.47336 0.044059 -0.007618 -0.019287
5.85726 4.11193 10.79327 -0.250436 0.857627 -0.182141
8.26296 3.36034 5.36980 0.008774 0.067306 -0.093380
8.18595 3.43434 12.55377 -0.000150 0.016041 -0.005707
6.17059 6.58832 9.01652 -0.060125 -0.083183 0.101892
8.54518 5.86533 7.14066 0.070631 0.014189 0.009316
7.96494 6.38194 15.22267 0.045451 -0.015619 -0.025520
5.89578 8.44666 3.45139 0.049623 -0.009061 -0.002552
5.76001 8.98597 10.84576 0.389536 -0.648168 0.558959
8.36136 8.25931 5.29831 0.010692 0.004361 -0.112527
8.21402 8.33189 12.75401 0.006697 0.013266 -0.009499
9.40518 3.75838 15.25781 0.000907 -0.004111 0.020566
5.29409 2.10814 15.17429 -0.008853 0.001170 -0.026989
5.50580 5.01941 16.25586 0.607259 -0.203157 0.264870
0.70693 0.14143 2.41478 -0.016874 -0.015456 0.023619
0.80354 0.27316 10.26625 -0.111199 -0.007120 -0.039840
2.94701 2.33916 6.28181 0.005335 0.006649 0.038403
2.90222 1.80993 12.92637 -0.019782 -0.046779 0.009854
1.51405 2.61122 2.51433 0.000483 0.037865 0.012834
1.53129 2.68814 9.71572 -0.027223 -0.170391 -0.064893
4.08418 4.76374 6.26957 0.020808 -0.067280 -0.003715
3.51256 4.24001 13.93272 0.044166 -0.053151 -0.012566
4.54227 3.00340 4.30632 0.031495 -0.020600 0.013909
4.37915 3.64663 11.25426 -0.499992 -0.673821 1.160172
2.17960 4.23687 4.54798 -0.036951 0.019871 0.022820
1.95022 3.96751 12.01950 -0.000180 0.002846 -0.012316
2.61443 0.67776 8.34077 0.026929 -0.005636 -0.012048
1.48121 0.66273 14.94360 -0.005162 -0.005165 -0.030540
0.14594 1.40314 7.86828 -0.035449 0.026764 -0.020932
8.74429 2.23118 15.43037 -0.010063 0.008668 -0.002580
0.50429 5.06347 2.56386 -0.008642 -0.017866 0.025005
0.70026 5.12930 10.09721 -0.297268 0.181601 -0.496582
3.01379 7.22496 6.27768 -0.013059 0.049553 -0.005306
3.71397 6.70403 13.25579 0.081673 0.072339 0.067386
1.62502 7.42434 2.49227 0.003195 0.007134 0.025453
1.41301 7.57706 9.64875 -0.034154 0.140066 0.047127
4.11910 9.66193 6.27926 0.020842 -0.022934 0.027817
3.68297 9.20953 13.84566 -0.000041 0.039225 0.016815
4.65353 7.88023 4.34164 0.014283 0.004287 0.034323
4.29534 8.47306 11.32413 0.118398 -0.065958 0.015856
2.28489 9.10392 4.49575 -0.011101 0.025502 0.036996
1.83495 8.39601 12.16899 -0.005030 -0.038099 -0.024471
2.70938 5.61923 8.39061 0.067614 0.020390 -0.068511
0.28934 6.25201 7.65414 -0.014243 0.066833 -0.078407
8.93051 5.20132 15.92930 0.021077 -0.016625 -0.010856
5.44646 9.61874 2.44216 0.012212 -0.011313 0.015928
5.61774 0.77526 10.33697 0.066431 -0.056806 0.257309
7.97477 1.89250 6.00260 -0.025917 0.023108 0.043199
7.65875 1.95587 13.02930 0.009127 -0.014047 0.022445
6.34807 2.30089 2.53032 -0.009645 0.026638 0.008698
6.42912 3.15709 9.60395 0.084665 -0.052774 0.202931
8.57548 4.32833 6.63677 -0.010462 -0.086213 -0.030015
9.02255 4.15824 13.72245 0.029617 0.013284 0.003917
9.51132 3.20221 4.34874 0.051619 -0.032514 0.005916
9.23204 3.17467 11.40587 1.088205 -0.333911 -1.729739
6.98899 3.94268 4.55149 -0.043684 0.012904 0.017061
6.89241 4.23803 12.04821 0.009604 -0.001638 -0.009771
7.40348 0.94330 8.42361 -0.098924 0.025606 0.087152
6.50561 0.96436 15.23606 -0.002079 -0.026927 -0.009158
4.96210 1.80524 7.91040 0.077969 0.018342 0.096858
3.83214 1.48248 15.49540 0.015966 0.007956 -0.008023
5.40975 4.75821 2.47045 -0.008094 -0.002765 -0.006031
5.73783 5.63544 10.25661 -0.194559 0.059552 -0.330029
8.05979 6.77225 5.88408 -0.032268 0.039774 0.010081
8.21500 6.98957 13.70060 0.065122 -0.004698 -0.012148
6.38818 7.16377 2.51243 0.008823 0.018438 0.015847
6.32809 8.08806 9.62085 -0.015696 0.128923 -0.044098
8.67768 9.19784 6.59030 0.012418 -0.021170 0.023794
8.64630 9.52671 13.90727 0.000596 0.046124 0.012924
9.60864 8.12604 4.27782 0.059789 -0.026804 0.025325
9.13650 8.06737 11.37972 -0.685812 0.446804 1.623654
7.09137 8.85605 4.48321 -0.050158 0.036805 0.004993
6.76640 8.82091 12.15933 0.004170 -0.001531 -0.010975
7.57319 6.05444 8.42243 -0.024814 -0.004997 0.000494
6.50896 5.66277 15.13501 -0.101470 -0.085823 -0.013905
5.07830 6.63346 7.82361 0.012261 0.022686 -0.041135
4.08065 5.72144 15.92624 -0.543774 0.209255 -0.219582
5.55665 3.37906 16.13912 0.052682 0.041064 -0.039459
5.25186 2.54584 13.57934 -0.024159 -0.035716 -0.041923
8.05884 7.56196 16.35195 0.005972 -0.002685 0.013732
1.18096 3.57714 15.79926 -0.003497 0.009261 -0.008996
1.71285 6.25368 14.78902 0.095299 0.008059 0.155847
5.95221 5.35317 17.81113 -0.025311 0.104751 -0.277141
3.52403 6.77357 18.72547 -0.534356 0.312706 0.079161
1.01464 1.08523 2.51103 0.002857 -0.016131 -0.013779
1.95568 2.89529 1.69761 0.007177 -0.015331 -0.005667
0.94436 5.95778 2.56480 0.010537 0.012237 -0.012246
2.05618 7.67303 1.65822 -0.000140 -0.016216 0.000727
5.78160 0.81113 2.52924 0.002149 -0.015058 -0.028010
6.72430 2.56641 1.67514 0.000070 -0.011925 0.003225
5.78424 5.68039 2.53562 0.012874 0.019805 -0.011275
6.77779 7.41649 1.65929 0.003791 -0.018590 0.004121
5.99692 2.17766 13.05410 0.025509 -0.014541 -0.040179
0.79689 0.10881 14.51883 -0.008267 0.005698 0.007095
7.46858 8.32860 16.26524 0.002660 0.003568 0.008035
1.46909 2.64358 15.85282 0.008920 -0.014128 0.006016
1.26758 5.93863 15.59627 0.073285 -0.002976 0.036165
6.89671 5.24936 18.04524 -0.365314 0.060155 -0.092369
4.36050 6.29785 18.74701 0.683592 -0.325350 0.220223
3.34479 6.77985 17.77152 -0.195093 0.089057 -0.154888
-----------------------------------------------------------------------------------
total drift: 0.096310 0.028104 -0.002021
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1822412499 eV
energy without entropy= -847.1938370897 energy(sigma->0) = -847.18610653
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.500 2.115
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.471 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.963 0.486 2.071
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.622 0.981 0.512 2.115
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 1.032 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 0.470 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 0.900 0.440 1.941
29 0.623 0.958 0.477 2.058
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 2.977 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 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.970 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 2.987 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 4.197
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 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.974 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 2.980 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 2.973 0.006 4.217
95 1.233 2.990 0.005 4.227
96 1.244 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 2.959 0.011 4.214
100 1.239 2.956 0.010 4.205
101 1.251 2.942 0.016 4.209
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 0.149 0.006 0.000 0.155
116 0.159 0.006 0.000 0.166
117 0.158 0.006 0.000 0.164
--------------------------------------------------
tot 108.13 239.31 16.12 363.56
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 1031.417
User time (sec): 842.806
System time (sec): 188.611
Elapsed time (sec): 1033.528
Maximum memory used (kb): 943024.
Average memory used (kb): N/A
Minor page faults: 305470
Major page faults: 0
Voluntary context switches: 22746