iterations/neb0_image02_iter48_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 11:56:37
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 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.345 0.536- 43 1.64 39 1.64 35 1.65 41 1.67
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.335 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.539- 57 1.62 55 1.62 51 1.63 59 1.64
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.839 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.819 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.69
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.71
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.214 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.570 0.511 0.694- 92 1.64 95 1.64 94 1.64 100 1.64
32 0.072 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.029 0.438- 12 1.62 1 1.63
34 0.302 0.241 0.268- 2 1.63 6 1.63
35 0.299 0.186 0.552- 3 1.64 7 1.65
36 0.154 0.268 0.107- 103 0.97 4 1.67
37 0.156 0.276 0.415- 1 1.62 5 1.62
38 0.418 0.489 0.268- 9 1.62 6 1.63
39 0.361 0.435 0.595- 10 1.62 7 1.64
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.67
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.407 0.513- 5 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.151 0.070 0.637- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.230 0.659- 17 1.65 29 1.67
48 0.051 0.520 0.110- 104 1.00 4 1.61
49 0.071 0.527 0.431- 5 1.63 8 1.63
50 0.308 0.742 0.268- 9 1.63 13 1.63
51 0.386 0.689 0.567- 14 1.63 10 1.64
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.377 0.945 0.591- 3 1.62 14 1.62
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 26 1.62 14 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.860 0.519- 14 1.64 12 1.64
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.921 0.536 0.680- 29 1.66 24 1.69
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.925 0.428 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.716 0.405 0.194- 20 1.62 18 1.63
74 0.706 0.435 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.650- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.661- 30 1.62 3 1.65
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.844 0.719 0.585- 28 1.64 24 1.66
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.888 0.979 0.594- 17 1.66 28 1.71
87 0.985 0.834 0.183- 27 1.62 11 1.62
88 0.937 0.828 0.486- 12 1.63 28 1.67
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.906 0.519- 28 1.64 26 1.66
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.673 0.576 0.646- 24 1.63 31 1.64
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.424 0.585 0.680- 31 1.64 10 1.66
95 0.570 0.343 0.690- 30 1.62 31 1.64
96 0.540 0.262 0.580- 110 0.98 30 1.65
97 0.828 0.776 0.698- 112 0.97 24 1.64
98 0.122 0.366 0.674- 113 0.98 29 1.62
99 0.181 0.646 0.633- 114 0.97 10 1.63
100 0.623 0.542 0.759- 115 0.97 31 1.64
101 0.383 0.680 0.796- 116 0.97 117 0.99
102 0.103 0.112 0.107- 32 1.00
103 0.200 0.298 0.073- 36 0.97
104 0.096 0.612 0.110- 48 1.00
105 0.210 0.788 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.264 0.072- 67 0.97
108 0.593 0.583 0.108- 79 1.00
109 0.695 0.762 0.071- 83 0.97
110 0.616 0.225 0.558- 96 0.98
111 0.080 0.012 0.619- 45 0.98
112 0.768 0.856 0.695- 97 0.97
113 0.150 0.270 0.676- 98 0.98
114 0.129 0.610 0.665- 99 0.97
115 0.722 0.535 0.766- 100 0.97
116 0.469 0.631 0.799- 101 0.97
117 0.368 0.682 0.754- 101 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.128209070 0.127878220 0.385805960
0.373878220 0.121776770 0.306941700
0.301648370 0.087194180 0.608295580
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345577040 0.344928870 0.536250470
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334914070 0.588511000 0.619452210
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347424380 0.837040370 0.539495590
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814415750 0.121721150 0.616762360
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839154170 0.353225300 0.535879950
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.819475130 0.655370440 0.649757020
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842454870 0.856299040 0.544438160
0.965694690 0.386249850 0.651026870
0.543012230 0.213839710 0.647753160
0.570440220 0.510503380 0.693974420
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299065240 0.185935920 0.551697820
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360773690 0.435180740 0.595150900
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199210800 0.407131290 0.513353620
0.267386660 0.070075480 0.356091680
0.150618980 0.069826090 0.637214670
0.014060210 0.144516440 0.335923740
0.896029790 0.230353110 0.658672330
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.385779290 0.688539230 0.567080060
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376729470 0.944633040 0.591064070
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188352270 0.859746030 0.519341840
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.921476500 0.535788570 0.679756450
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785750360 0.201118290 0.556099790
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924639720 0.427937740 0.585765640
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706448620 0.435417130 0.514277940
0.758857240 0.097326340 0.359627710
0.667894820 0.097033850 0.650175840
0.508313220 0.185781620 0.337721450
0.392798270 0.149761820 0.661448550
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.843780010 0.718518260 0.584719600
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887585390 0.978643350 0.593536550
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693643440 0.905984650 0.519060570
0.776272950 0.621851440 0.359577360
0.672510380 0.576364780 0.645765150
0.520238550 0.681272050 0.334016810
0.423596600 0.585291060 0.679990000
0.570203370 0.342797590 0.689560760
0.539656940 0.262198140 0.580050250
0.827561130 0.776212580 0.698100140
0.121926330 0.365967320 0.673541430
0.181206230 0.645624980 0.633041550
0.623091800 0.542173030 0.759311740
0.382621990 0.680421550 0.795532020
0.103209170 0.111891680 0.107252070
0.199782210 0.297647160 0.072531480
0.095997370 0.611930840 0.109547030
0.210096160 0.787957310 0.070850130
0.592413900 0.083762460 0.108029380
0.689157360 0.263895470 0.071572350
0.592684210 0.583464760 0.108301390
0.694646070 0.761629530 0.070895660
0.616170830 0.224519940 0.557556530
0.080410090 0.012453750 0.619375500
0.767914740 0.855658050 0.694638130
0.150256950 0.269687510 0.675731280
0.128850840 0.609750470 0.665159800
0.721588810 0.535290130 0.765846970
0.469338410 0.631304710 0.799136360
0.367996860 0.681805940 0.753843380
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)
0.12820907 0.12787822 0.38580596
0.37387822 0.12177677 0.30694170
0.30164837 0.08719418 0.60829558
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34557704 0.34492887 0.53625047
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33491407 0.58851100 0.61945221
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34742438 0.83704037 0.53949559
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81441575 0.12172115 0.61676236
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83915417 0.35322530 0.53587995
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81947513 0.65537044 0.64975702
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84245487 0.85629904 0.54443816
0.96569469 0.38624985 0.65102687
0.54301223 0.21383971 0.64775316
0.57044022 0.51050338 0.69397442
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29906524 0.18593592 0.55169782
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36077369 0.43518074 0.59515090
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19921080 0.40713129 0.51335362
0.26738666 0.07007548 0.35609168
0.15061898 0.06982609 0.63721467
0.01406021 0.14451644 0.33592374
0.89602979 0.23035311 0.65867233
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38577929 0.68853923 0.56708006
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37672947 0.94463304 0.59106407
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18835227 0.85974603 0.51934184
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92147650 0.53578857 0.67975645
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78575036 0.20111829 0.55609979
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92463972 0.42793774 0.58576564
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70644862 0.43541713 0.51427794
0.75885724 0.09732634 0.35962771
0.66789482 0.09703385 0.65017584
0.50831322 0.18578162 0.33772145
0.39279827 0.14976182 0.66144855
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84378001 0.71851826 0.58471960
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88758539 0.97864335 0.59353655
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69364344 0.90598465 0.51906057
0.77627295 0.62185144 0.35957736
0.67251038 0.57636478 0.64576515
0.52023855 0.68127205 0.33401681
0.42359660 0.58529106 0.67999000
0.57020337 0.34279759 0.68956076
0.53965694 0.26219814 0.58005025
0.82756113 0.77621258 0.69810014
0.12192633 0.36596732 0.67354143
0.18120623 0.64562498 0.63304155
0.62309180 0.54217303 0.75931174
0.38262199 0.68042155 0.79553202
0.10320917 0.11189168 0.10725207
0.19978221 0.29764716 0.07253148
0.09599737 0.61193084 0.10954703
0.21009616 0.78795731 0.07085013
0.59241390 0.08376246 0.10802938
0.68915736 0.26389547 0.07157235
0.59268421 0.58346476 0.10830139
0.69464607 0.76162953 0.07089566
0.61617083 0.22451994 0.55755653
0.08041009 0.01245375 0.61937550
0.76791474 0.85565805 0.69463813
0.15025695 0.26968751 0.67573128
0.12885084 0.60975047 0.66515980
0.72158881 0.53529013 0.76584697
0.46933841 0.63130471 0.79913636
0.36799686 0.68180594 0.75384338
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.93935824 0.84964799 14.25095419
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36741326 3.36109729 12.56310441
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26350987 5.73463951 14.51232815
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38541433 8.15638922 12.63913004
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93592768 1.18608984 14.44931121
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17698676 3.44194036 12.55442399
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.98522790 6.38613929 15.22229954
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20914984 8.34405186 12.75492299
9.41003808 3.76374214 15.25204918
5.29128493 2.08372256 15.17535375
5.55855204 4.97450830 16.25821064
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91418740 1.81181910 12.92499998
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51549428 4.24054039 13.94300484
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94117378 3.96721757 12.02668434
2.60550118 0.68283790 8.34240193
1.46767954 0.68040777 14.92846138
0.13700719 1.40821444 7.86991389
8.73120100 2.24463442 15.43116457
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.75915685 6.70934659 13.28537018
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67097251 9.20480662 13.84725989
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83536479 8.37764044 12.16697444
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.97916189 5.22089528 15.92511659
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65660295 1.95976098 13.02812793
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00998532 4.16996228 13.72312997
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88386142 4.24284385 12.04833901
7.39454778 0.94837900 8.42524291
6.50818085 0.94552889 15.23211152
4.95316668 1.81031556 7.91203006
3.82755204 1.45932710 15.49620497
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.22206243 7.00147185 13.69862368
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64891607 9.53621397 13.90518436
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75908365 8.82820434 12.16038493
7.56425203 6.05951942 8.42406333
6.55315635 5.61628285 15.12877929
5.06937091 6.63853286 7.82523894
4.12766082 5.70326338 15.93058812
5.55624410 3.34032941 16.15480883
5.25858991 2.55494258 13.58923164
8.06402047 7.56366377 16.35486669
1.18808918 3.56610268 15.77951309
1.76573149 6.29117641 14.83069486
6.07160589 5.28310750 17.78891246
3.72839111 6.63024532 18.63746959
1.00570318 1.09030834 2.51266718
1.94674178 2.90036917 1.69924430
0.93542909 5.96284992 2.56643276
2.04724421 7.67810817 1.65985417
5.77267061 0.81620821 2.53087775
6.71536985 2.57148191 1.67677411
5.77530460 5.68546733 2.53725031
6.76885359 7.42156186 1.66092084
6.00416574 2.18779414 13.06225597
0.78354165 0.12135333 14.51053101
7.48280696 8.33780585 16.27375983
1.46415180 2.62792140 15.83081619
1.25556382 5.94160370 15.58315094
7.03139227 5.21603832 17.94201774
4.57338366 6.15163511 18.72191092
3.58587916 6.64373526 17.66080148
--------------------------------------------------------------------------------------------------------
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 426132. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12066. 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 1343
Maximum index for augmentation-charges 1358 (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) : 0.4233084E+04 (-0.2386468E+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 = 45961.36920545
-Hartree energ DENC = -76067.00270834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91607125
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00710621
eigenvalues EBANDS = -1934.26606548
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.08352550 eV
energy without entropy = 4233.07641929 energy(sigma->0) = 4233.08115676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663557E+04 (-0.4562381E+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 = 45961.36920545
-Hartree energ DENC = -76067.00270834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91607125
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02185499
eigenvalues EBANDS = -6597.83814300
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.47380325 eV
energy without entropy = -430.49565823 energy(sigma->0) = -430.48108824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128416E+03 (-0.5106356E+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 = 45961.36920545
-Hartree energ DENC = -76067.00270834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91607125
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01186746
eigenvalues EBANDS = -7110.66975122
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.31539899 eV
energy without entropy = -943.32726645 energy(sigma->0) = -943.31935481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1220559E+02 (-0.1216089E+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 = 45961.36920545
-Hartree energ DENC = -76067.00270834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91607125
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01182224
eigenvalues EBANDS = -7122.87529594
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.52098893 eV
energy without entropy = -955.53281117 energy(sigma->0) = -955.52492968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3949261E+00 (-0.3943935E+00)
number of electron 559.9999798 magnetization
augmentation part 51.8838508 magnetization
Broyden mixing:
rms(total) = 0.81230E+01 rms(broyden)= 0.81174E+01
rms(prec ) = 0.84346E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45961.36920545
-Hartree energ DENC = -76067.00270834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91607125
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01181327
eigenvalues EBANDS = -7123.27021309
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.91591505 eV
energy without entropy = -955.92772832 energy(sigma->0) = -955.91985281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080171E+03 (-0.4706703E+02)
number of electron 559.9999834 magnetization
augmentation part 42.2420698 magnetization
Broyden mixing:
rms(total) = 0.37629E+01 rms(broyden)= 0.37606E+01
rms(prec ) = 0.37956E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45961.36920545
-Hartree energ DENC = -77370.19903851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.85721135
PAW double counting = 45908.14592497 -45511.50661514
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5772.29423760
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.89878266 eV
energy without entropy = -847.91037848 energy(sigma->0) = -847.90264794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4604819E+00 (-0.1440971E+01)
number of electron 559.9999834 magnetization
augmentation part 41.5639575 magnetization
Broyden mixing:
rms(total) = 0.14614E+01 rms(broyden)= 0.14611E+01
rms(prec ) = 0.14893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.2789 1.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45961.36920545
-Hartree energ DENC = -77577.23347165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.00197476
PAW double counting = 65565.98139208 -65169.00995783
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5576.27621037
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.43830073 eV
energy without entropy = -847.44989657 energy(sigma->0) = -847.44216601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3339762E+00 (-0.9577315E-01)
number of electron 559.9999834 magnetization
augmentation part 41.7762494 magnetization
Broyden mixing:
rms(total) = 0.59292E+00 rms(broyden)= 0.59290E+00
rms(prec ) = 0.61015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
1.0862 1.0862 2.4995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45961.36920545
-Hartree energ DENC = -77673.20511310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96946694
PAW double counting = 75605.88341217 -75208.97101517
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5483.87904768
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10432456 eV
energy without entropy = -847.11592041 energy(sigma->0) = -847.10818984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4545062E-01 (-0.4084106E-01)
number of electron 559.9999834 magnetization
augmentation part 41.7021968 magnetization
Broyden mixing:
rms(total) = 0.85571E-01 rms(broyden)= 0.85526E-01
rms(prec ) = 0.96060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5002
2.5217 1.0373 1.0373 1.4044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45961.36920545
-Hartree energ DENC = -77796.04912675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86623804
PAW double counting = 83438.24312941 -83041.90327249
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.31381444
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05887395 eV
energy without entropy = -847.07046979 energy(sigma->0) = -847.06273923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.7203908E-02 (-0.7289710E-02)
number of electron 559.9999834 magnetization
augmentation part 41.6585893 magnetization
Broyden mixing:
rms(total) = 0.59542E-01 rms(broyden)= 0.59513E-01
rms(prec ) = 0.67642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3818
2.5544 1.6540 1.0259 1.0259 0.6487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45961.36920545
-Hartree energ DENC = -77818.93721522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42641542
PAW double counting = 83009.95852536 -82613.58316032
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.02861539
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06607785 eV
energy without entropy = -847.07767370 energy(sigma->0) = -847.06994314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1719048E-03 (-0.6666076E-03)
number of electron 559.9999834 magnetization
augmentation part 41.6721963 magnetization
Broyden mixing:
rms(total) = 0.33980E-01 rms(broyden)= 0.33977E-01
rms(prec ) = 0.42682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.5032 2.2380 1.0329 1.0329 1.0137 1.0137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45961.36920545
-Hartree energ DENC = -77829.20409887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52661860
PAW double counting = 82801.27975796 -82404.82373050
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5333.94276924
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06624976 eV
energy without entropy = -847.07784560 energy(sigma->0) = -847.07011504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1671055E-02 (-0.7021568E-03)
number of electron 559.9999834 magnetization
augmentation part 41.6725071 magnetization
Broyden mixing:
rms(total) = 0.11831E-01 rms(broyden)= 0.11819E-01
rms(prec ) = 0.20839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
2.9486 2.5217 1.1458 1.1458 0.9034 0.9224 0.9224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45961.36920545
-Hartree energ DENC = -77845.76654489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66718206
PAW double counting = 82477.61182793 -82081.08999133
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5317.58836687
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06792081 eV
energy without entropy = -847.07951666 energy(sigma->0) = -847.07178610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3550710E-02 (-0.4416753E-03)
number of electron 559.9999834 magnetization
augmentation part 41.6777109 magnetization
Broyden mixing:
rms(total) = 0.13501E-01 rms(broyden)= 0.13495E-01
rms(prec ) = 0.17584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5029
3.1279 2.5417 1.1374 1.1374 1.1470 1.1470 0.8926 0.8926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45961.36920545
-Hartree energ DENC = -77858.09387852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73663621
PAW double counting = 82376.02017167 -81979.44876065
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5305.38361252
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07147152 eV
energy without entropy = -847.08306737 energy(sigma->0) = -847.07533681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4147622E-02 (-0.2915116E-03)
number of electron 559.9999834 magnetization
augmentation part 41.6774942 magnetization
Broyden mixing:
rms(total) = 0.94561E-02 rms(broyden)= 0.94478E-02
rms(prec ) = 0.12272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5848
3.4471 2.4695 2.1043 1.1343 1.1343 0.9010 1.0378 1.0173 1.0173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45961.36920545
-Hartree energ DENC = -77865.20552808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76091890
PAW double counting = 82424.60213669 -82028.02941364
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.30170531
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07561915 eV
energy without entropy = -847.08721499 energy(sigma->0) = -847.07948443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4709396E-02 (-0.1149543E-03)
number of electron 559.9999834 magnetization
augmentation part 41.6750306 magnetization
Broyden mixing:
rms(total) = 0.34389E-02 rms(broyden)= 0.34326E-02
rms(prec ) = 0.53917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7056
4.7801 2.7583 2.4930 1.0878 1.0878 1.0743 1.0743 0.9130 0.9130 0.8740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45961.36920545
-Hartree energ DENC = -77873.16764109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79590894
PAW double counting = 82518.57277239 -82122.00896630
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5290.37037477
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08032854 eV
energy without entropy = -847.09192439 energy(sigma->0) = -847.08419382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2401316E-02 (-0.4283478E-04)
number of electron 559.9999834 magnetization
augmentation part 41.6739537 magnetization
Broyden mixing:
rms(total) = 0.37290E-02 rms(broyden)= 0.37277E-02
rms(prec ) = 0.43988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7178
5.3278 2.8329 2.4705 1.0384 1.0384 1.2332 1.0190 1.0190 1.1092 0.8610
0.9462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45961.36920545
-Hartree energ DENC = -77877.52104370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80051018
PAW double counting = 82540.32329826 -82143.76328525
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5286.02018164
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08272986 eV
energy without entropy = -847.09432571 energy(sigma->0) = -847.08659514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1075182E-02 (-0.2160929E-04)
number of electron 559.9999834 magnetization
augmentation part 41.6740607 magnetization
Broyden mixing:
rms(total) = 0.25499E-02 rms(broyden)= 0.25481E-02
rms(prec ) = 0.30152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7108
5.6234 2.8221 2.4603 1.3428 1.2318 1.2318 1.0056 1.0056 1.0520 1.0520
0.8513 0.8513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45961.36920545
-Hartree energ DENC = -77878.65037071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79507297
PAW double counting = 82524.20735174 -82127.64816446
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.88566687
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08380504 eV
energy without entropy = -847.09540089 energy(sigma->0) = -847.08767032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.6857293E-03 (-0.3063810E-05)
number of electron 559.9999834 magnetization
augmentation part 41.6743517 magnetization
Broyden mixing:
rms(total) = 0.13630E-02 rms(broyden)= 0.13627E-02
rms(prec ) = 0.17424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8567
6.7898 3.1823 2.4992 2.4992 0.9707 0.9707 1.1741 1.1741 0.8713 1.0249
1.0249 0.9778 0.9778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45961.36920545
-Hartree energ DENC = -77879.31322670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79208888
PAW double counting = 82513.75399992 -82117.19525227
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.22007289
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08449077 eV
energy without entropy = -847.09608662 energy(sigma->0) = -847.08835605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5706905E-03 (-0.4040815E-05)
number of electron 559.9999834 magnetization
augmentation part 41.6746779 magnetization
Broyden mixing:
rms(total) = 0.70128E-03 rms(broyden)= 0.70052E-03
rms(prec ) = 0.85838E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8531
7.0642 3.4119 2.6058 2.4868 0.9893 0.9893 1.2142 1.2142 1.0241 1.0241
0.8675 0.8675 1.0923 1.0923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45961.36920545
-Hartree energ DENC = -77880.03669741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78940246
PAW double counting = 82506.75513481 -82110.19718270
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.49369091
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08506146 eV
energy without entropy = -847.09665731 energy(sigma->0) = -847.08892674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.1053176E-03 (-0.3029328E-05)
number of electron 559.9999834 magnetization
augmentation part 41.6744145 magnetization
Broyden mixing:
rms(total) = 0.64020E-03 rms(broyden)= 0.63910E-03
rms(prec ) = 0.71948E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8157
7.3163 3.5624 2.8062 2.4810 1.2414 1.2414 0.9849 0.9849 1.1841 1.0737
0.9245 0.9245 0.9603 0.8343 0.7153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45961.36920545
-Hartree energ DENC = -77880.20186813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79209382
PAW double counting = 82508.23856395 -82111.68055033
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.33137839
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08516678 eV
energy without entropy = -847.09676263 energy(sigma->0) = -847.08903206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3823318E-04 (-0.3259761E-06)
number of electron 559.9999834 magnetization
augmentation part 41.6745512 magnetization
Broyden mixing:
rms(total) = 0.56619E-03 rms(broyden)= 0.56615E-03
rms(prec ) = 0.61466E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8227
7.3924 3.7678 2.8136 2.4512 1.7030 1.2061 1.2061 0.9682 0.9682 1.0508
1.0508 0.8626 0.8843 0.8843 0.9771 0.9771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45961.36920545
-Hartree energ DENC = -77880.25803311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79196207
PAW double counting = 82507.51855523 -82110.95945316
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.27620833
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08520501 eV
energy without entropy = -847.09680086 energy(sigma->0) = -847.08907029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2082680E-04 (-0.1978650E-06)
number of electron 559.9999834 magnetization
augmentation part 41.6745922 magnetization
Broyden mixing:
rms(total) = 0.26447E-03 rms(broyden)= 0.26438E-03
rms(prec ) = 0.30009E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9011
7.7992 4.6703 2.9392 2.4993 2.2462 0.9902 0.9902 1.1929 1.1929 0.9814
0.9814 1.0241 1.0241 1.0748 1.0051 0.8541 0.8541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45961.36920545
-Hartree energ DENC = -77880.30653537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79250258
PAW double counting = 82509.88958983 -82113.32991465
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.22884052
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08522584 eV
energy without entropy = -847.09682169 energy(sigma->0) = -847.08909112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8918883E-05 (-0.1626016E-06)
number of electron 559.9999834 magnetization
augmentation part 41.6745922 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45961.36920545
-Hartree energ DENC = -77880.37230273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79333530
PAW double counting = 82510.49200797 -82113.93207457
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.16417303
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08523476 eV
energy without entropy = -847.09683060 energy(sigma->0) = -847.08910004
--------------------------------------------------------------------------------------------------------
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 -90.3301 2 -90.3097 3 -90.2522 4 -89.9505 5 -90.0973
6 -90.2237 7 -90.4478 8 -90.1933 9 -90.2496 10 -90.2491
11 -89.9217 12 -90.4685 13 -90.2105 14 -90.3917 15 -90.4710
16 -90.2916 17 -91.2242 18 -89.9653 19 -90.4177 20 -90.1954
21 -90.5006 22 -90.2558 23 -90.1802 24 -90.7086 25 -89.9431
26 -90.5991 27 -90.1886 28 -91.2089 29 -90.8264 30 -90.7002
31 -90.5686 32 -75.4341 33 -76.3493 34 -76.1580 35 -76.0261
36 -76.4487 37 -76.1455 38 -76.1490 39 -75.9604 40 -76.0609
41 -76.2641 42 -76.0695 43 -75.7343 44 -76.2102 45 -76.3423
46 -76.2123 47 -76.7996 48 -75.4632 49 -75.9956 50 -76.1080
51 -76.1797 52 -76.4138 53 -76.2144 54 -76.1654 55 -76.2235
56 -76.0478 57 -76.3627 58 -76.0486 59 -76.3682 60 -76.1308
61 -76.0815 62 -76.5627 63 -75.4642 64 -76.5285 65 -76.1398
66 -76.9681 67 -76.5023 68 -76.4475 69 -76.1233 70 -76.6474
71 -76.0716 72 -76.4000 73 -76.0564 74 -76.5758 75 -76.2863
76 -76.8283 77 -76.3019 78 -76.4075 79 -75.4903 80 -76.1282
81 -76.0933 82 -76.5435 83 -76.4829 84 -76.2591 85 -76.1668
86 -76.9808 87 -76.0465 88 -76.5575 89 -76.0380 90 -76.5116
91 -76.1905 92 -76.3283 93 -76.1995 94 -76.3988 95 -76.6244
96 -76.5876 97 -76.3565 98 -76.4051 99 -76.0525 100 -76.4533
101 -74.5637 102 -38.9219 103 -40.6564 104 -38.9572 105 -40.6061
106 -38.9371 107 -40.7062 108 -38.9653 109 -40.6832 110 -40.4980
111 -40.3468 112 -40.6103 113 -40.2834 114 -40.1425 115 -40.6796
116 -38.5452 117 -38.4743
E-fermi : -1.1041 XC(G=0): -6.1462 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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263 -3.0373 2.00000
264 -3.0170 2.00000
265 -3.0025 2.00000
266 -2.9761 2.00000
267 -2.9674 2.00000
268 -2.9419 2.00000
269 -2.8792 2.00000
270 -2.8506 2.00000
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273 -2.7232 2.00000
274 -2.6987 2.00000
275 -2.6645 2.00000
276 -2.5571 2.00000
277 -2.5004 2.00000
278 -2.4769 2.00000
279 -2.4222 2.00000
280 -1.2725 1.99999
281 2.5235 -0.00000
282 3.1361 -0.00000
283 3.6197 -0.00000
284 4.0224 -0.00000
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286 4.4726 0.00000
287 4.5042 0.00000
288 4.5521 0.00000
289 4.6072 0.00000
290 4.8283 0.00000
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292 5.1097 0.00000
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294 5.1856 0.00000
295 5.2343 0.00000
296 5.2821 0.00000
297 5.3391 0.00000
298 5.3861 0.00000
299 5.4554 0.00000
300 5.4829 0.00000
301 5.5971 0.00000
302 5.6187 0.00000
303 5.7069 0.00000
304 5.7145 0.00000
305 5.8473 0.00000
306 5.9042 0.00000
307 5.9750 0.00000
308 6.0071 0.00000
309 6.0771 0.00000
310 6.1150 0.00000
311 6.1898 0.00000
312 6.2172 0.00000
313 6.2371 0.00000
314 6.2475 0.00000
315 6.3228 0.00000
316 6.3448 0.00000
317 6.3548 0.00000
318 6.4082 0.00000
319 6.4435 0.00000
320 6.5094 0.00000
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322 6.5525 0.00000
323 6.5772 0.00000
324 6.5904 0.00000
325 6.6238 0.00000
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335 6.8921 0.00000
336 6.9257 0.00000
337 6.9731 0.00000
338 7.0187 0.00000
339 7.0370 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.213 26.810 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.810 37.417 -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
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0.074 -0.041 -0.119 0.023 5.975 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.015 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -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 57599.71783 57542.57692-69181.11403 -95.92423 442.73150 -174.46545
Hartree 67527.59783 67232.44987-56879.55647 -7.93581 470.49895 -114.68208
E(xc) -2610.89849 -2609.44449 -2611.03489 0.56610 -0.13745 -0.42544
Local ************************118155.19866 108.31057 -932.55685 257.07237
n-local -800.17049 -794.95932 -781.03637 -10.81806 -4.46579 0.55403
augment 335.26072 332.06313 329.80144 0.96425 1.66561 1.96204
Kinetic 10529.52208 10478.22986 10441.93129 12.64414 25.42332 27.78221
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.8601652 -24.1784352 -42.2131809 7.8069532 3.1592829 -2.2023142
in kB -12.8636346 -17.4143158 -30.4036905 5.6228928 2.2754471 -1.5861984
external PRESSURE = -20.2272136 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
-----------------------------------------------------------------------------------------------
0.475E+01 0.111E+02 0.734E+02 -.427E+01 -.103E+02 -.733E+02 -.455E+00 -.754E+00 -.254E-01 -.371E-04 -.114E-03 -.249E-03
0.238E+01 0.782E+01 0.231E+03 -.254E+01 -.761E+01 -.231E+03 0.806E-01 -.258E+00 -.300E+00 -.983E-05 -.432E-04 0.179E-03
0.459E+02 0.563E+02 -.456E+03 -.457E+02 -.574E+02 0.456E+03 -.220E+00 0.110E+01 0.676E-01 0.464E-04 -.265E-03 0.420E-03
0.244E+01 -.907E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.271E+01 0.147E+01 0.351E-04 -.254E-04 0.125E-03
0.172E+02 -.647E+00 -.779E+02 -.145E+02 0.198E+01 0.784E+02 -.273E+01 -.785E+00 -.101E+01 -.893E-04 -.438E-04 -.443E-03
0.817E+01 0.275E+00 0.375E+03 -.799E+01 -.920E-01 -.375E+03 -.184E+00 -.167E+00 0.296E+00 -.436E-04 -.538E-04 0.393E-03
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0.788E+02 0.870E+02 -.863E+03 -.818E+02 -.708E+02 0.894E+03 0.298E+01 -.162E+02 -.308E+02 0.263E-03 -.540E-03 0.759E-03
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0.901E+02 -.465E+02 0.892E+03 -.116E+03 0.421E+02 -.912E+03 0.262E+02 0.444E+01 0.204E+02 0.220E-03 -.370E-03 0.453E-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 0.413E-05 -.444E-04 -.296E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.456E-05 -.566E-04 -.346E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.204E-04 -.173E-04 -.223E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.726E-05 0.685E-04 -.125E-03
-.343E+02 0.373E+02 -.270E+02 0.401E+02 -.402E+02 0.226E+02 -.581E+01 0.283E+01 0.435E+01 0.463E-05 -.503E-04 0.544E-05
0.452E+02 0.547E+02 -.970E+02 -.510E+02 -.594E+02 0.937E+02 0.580E+01 0.466E+01 0.328E+01 -.173E-04 -.110E-03 0.581E-04
0.462E+02 -.767E+02 -.146E+03 -.511E+02 0.834E+02 0.146E+03 0.489E+01 -.671E+01 0.427E+00 -.935E-04 -.268E-04 0.145E-03
-.250E+02 0.750E+02 -.163E+03 0.275E+02 -.828E+02 0.164E+03 -.248E+01 0.775E+01 -.546E+00 0.466E-04 -.364E-04 0.267E-03
0.353E+02 -.179E+00 -.198E+03 -.397E+02 -.265E+01 0.205E+03 0.450E+01 0.281E+01 -.634E+01 -.114E-04 0.438E-04 0.353E-03
-.904E+02 0.556E+01 -.161E+03 0.983E+02 -.597E+01 0.162E+03 -.808E+01 0.485E+00 -.155E+01 -.520E-04 0.720E-04 0.149E-03
-.531E+02 0.235E+02 -.131E+03 0.603E+02 -.275E+02 0.132E+03 -.715E+01 0.401E+01 -.946E+00 -.160E-03 0.836E-04 0.138E-03
0.324E+02 -.273E+02 -.617E+02 -.337E+02 0.275E+02 0.546E+02 0.133E+01 -.210E+00 0.775E+01 -.660E-04 0.717E-04 0.307E-03
-----------------------------------------------------------------------------------------------
-.136E+03 -.231E+02 0.103E+03 0.639E-12 -.746E-12 0.647E-12 0.136E+03 0.232E+02 -.103E+03 -.599E-03 0.896E-03 0.241E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.027364 0.084484 0.042898
3.64319 1.18663 7.19093 -0.075936 -0.052220 -0.089837
2.93936 0.84965 14.25095 -0.026698 0.008983 -0.037066
0.98016 3.85214 3.50165 -0.002589 -0.024112 -0.040823
0.91191 3.70066 10.83196 0.015225 0.544062 -0.519749
3.42637 3.59238 5.35134 -0.005915 0.015022 -0.094455
3.36741 3.36110 12.56310 0.009963 0.059098 0.076375
1.25716 6.12920 8.94385 -0.104089 -0.209399 0.221878
3.70061 6.06168 7.17946 -0.040872 -0.000703 0.030766
3.26351 5.73464 14.51233 -0.068274 0.067953 -0.107717
1.10768 8.70983 3.42919 -0.002169 -0.006745 -0.051788
0.86185 8.51466 10.85531 0.484728 -0.275997 0.029600
3.50580 8.47334 5.34819 -0.025075 -0.027848 -0.097754
3.38541 8.15639 12.63913 0.014139 -0.104216 0.063437
6.08976 1.66641 9.05526 0.027665 -0.052022 -0.234735
8.47391 0.94253 7.21552 0.069440 -0.038675 -0.125473
7.93593 1.18609 14.44931 0.034711 -0.029047 -0.064838
5.81565 3.57445 3.47499 0.049844 -0.007509 -0.026095
5.84833 4.11701 10.79491 -0.263959 0.863865 -0.215422
8.25403 3.36542 5.37144 0.011524 0.064247 -0.101533
8.17699 3.44194 12.55442 0.002197 -0.012417 -0.010231
6.16166 6.59339 9.01815 -0.054572 -0.082377 0.095712
8.53625 5.87040 7.14229 0.061948 0.021196 0.010661
7.98523 6.38614 15.22230 0.042116 -0.035312 -0.120476
5.88685 8.45173 3.45303 0.041302 0.001425 -0.013991
5.75108 8.99104 10.84739 0.380186 -0.646870 0.562387
8.35242 8.26439 5.29994 0.008975 0.012179 -0.124429
8.20915 8.34405 12.75492 -0.008666 -0.006660 -0.042232
9.41004 3.76374 15.25205 0.067506 -0.028000 0.025932
5.29128 2.08372 15.17535 -0.069850 -0.033154 -0.061693
5.55855 4.97451 16.25821 0.149712 0.043098 -0.103791
0.69799 0.14651 2.41642 -0.012460 -0.017387 0.024893
0.79461 0.27824 10.26788 -0.099868 -0.027277 0.008611
2.93808 2.34424 6.28344 0.006195 0.003980 0.041684
2.91419 1.81182 12.92500 -0.046765 -0.054181 0.006386
1.50512 2.61629 2.51596 0.002425 0.039309 0.015243
1.52236 2.69321 9.71735 -0.027815 -0.162451 -0.058253
4.07524 4.76882 6.27120 0.021444 -0.067778 -0.002436
3.51549 4.24054 13.94300 -0.025590 -0.086435 -0.122957
4.53334 3.00847 4.30796 0.030348 -0.021542 0.016677
4.37021 3.65170 11.25589 -0.482157 -0.658625 1.179393
2.17067 4.24195 4.54961 -0.035679 0.020022 0.024969
1.94117 3.96722 12.02668 -0.037130 0.005471 -0.051834
2.60550 0.68284 8.34240 0.018207 -0.004675 -0.006045
1.46768 0.68041 14.92846 -0.010707 -0.014121 -0.021798
0.13701 1.40821 7.86991 -0.029695 0.025129 -0.011639
8.73120 2.24463 15.43116 0.010610 0.024669 0.021059
0.49536 5.06854 2.56549 -0.005856 -0.018817 0.028116
0.69133 5.13438 10.09884 -0.285459 0.160298 -0.466679
3.00486 7.23003 6.27931 -0.012843 0.047645 -0.002292
3.75916 6.70935 13.28537 -0.019693 0.099919 -0.077668
1.61609 7.42942 2.49391 0.004106 0.005844 0.027088
1.40408 7.58213 9.65039 -0.049182 0.128974 0.005436
4.11017 9.66701 6.28089 0.020198 -0.021232 0.030576
3.67097 9.20481 13.84726 -0.010957 0.035938 -0.000979
4.64460 7.88531 4.34328 0.010548 0.003677 0.038702
4.28641 8.47814 11.32577 0.154841 -0.099289 0.017674
2.27596 9.10900 4.49739 -0.010585 0.024546 0.040438
1.83536 8.37764 12.16697 -0.036801 -0.053602 -0.037113
2.70045 5.62431 8.39224 0.064594 0.017823 -0.064383
0.28041 6.25708 7.65577 -0.013795 0.060936 -0.076651
8.97916 5.22090 15.92512 -0.042189 0.050585 0.002978
5.43753 9.62382 2.44379 0.011082 -0.012660 0.018270
5.60880 0.78033 10.33861 0.065910 -0.056470 0.252337
7.96584 1.89758 6.00423 -0.025077 0.020859 0.046994
7.65660 1.95976 13.02813 0.012823 0.007252 0.034229
6.33914 2.30596 2.53196 -0.011668 0.025619 0.011324
6.42018 3.16217 9.60558 0.083134 -0.052332 0.203825
8.56655 4.33340 6.63840 -0.011326 -0.086464 -0.027180
9.00999 4.16996 13.72313 0.038365 0.005877 -0.000663
9.50238 3.20729 4.35038 0.047744 -0.033471 0.008507
9.22310 3.17975 11.40751 1.111159 -0.320219 -1.735338
6.98005 3.94776 4.55312 -0.039932 0.011656 0.020377
6.88386 4.24284 12.04834 -0.004526 0.013146 -0.002014
7.39455 0.94838 8.42524 -0.093594 0.026081 0.088580
6.50818 0.94553 15.23211 -0.041422 -0.016273 -0.013504
4.95317 1.81032 7.91203 0.079943 0.017082 0.096970
3.82755 1.45933 15.49620 0.115809 0.085746 -0.016156
5.40081 4.76328 2.47208 -0.007030 -0.004377 -0.003244
5.72889 5.64051 10.25825 -0.198073 0.058359 -0.329219
8.05086 6.77733 5.88571 -0.033148 0.038367 0.011699
8.22206 7.00147 13.69862 0.027038 -0.073007 0.120504
6.37924 7.16884 2.51406 0.011009 0.019378 0.019326
6.31915 8.09314 9.62248 -0.009738 0.126627 -0.044948
8.66875 9.20291 6.59193 0.012060 -0.019051 0.028149
8.64892 9.53621 13.90518 0.016463 0.052175 0.012829
9.59971 8.13111 4.27945 0.059126 -0.028168 0.026345
9.12757 8.07245 11.38136 -0.632905 0.491945 1.576952
7.08244 8.86113 4.48485 -0.048641 0.037850 0.006750
6.75908 8.82820 12.16038 0.038338 -0.004959 0.025094
7.56425 6.05952 8.42406 -0.025061 -0.006572 0.003331
6.55316 5.61628 15.12878 -0.046423 -0.084916 -0.041571
5.06937 6.63853 7.82524 0.013553 0.021349 -0.038959
4.12766 5.70326 15.93059 -0.017548 0.023788 0.035991
5.55624 3.34033 16.15481 0.069673 0.005013 -0.059432
5.25859 2.55494 13.58923 0.001283 -0.109996 0.000154
8.06402 7.56366 16.35487 -0.019031 -0.042576 -0.005372
1.18809 3.56610 15.77951 -0.007415 -0.021126 -0.019180
1.76573 6.29118 14.83069 -0.034374 0.010334 0.059415
6.07161 5.28311 17.78891 -0.124589 0.165340 -0.111519
3.72839 6.63025 18.63747 -0.319913 0.181780 -0.336037
1.00570 1.09031 2.51267 0.003374 -0.016334 -0.014576
1.94674 2.90037 1.69924 0.007633 -0.015667 -0.006712
0.93543 5.96285 2.56643 0.010584 0.011696 -0.013024
2.04724 7.67811 1.65985 0.000478 -0.016840 0.000272
5.77267 0.81621 2.53088 0.002969 -0.015522 -0.029056
6.71537 2.57148 1.67677 0.000202 -0.012375 0.001513
5.77530 5.68547 2.53725 0.013508 0.018775 -0.012583
6.76885 7.42156 1.66092 0.003720 -0.019754 0.002290
6.00417 2.18779 13.06226 -0.012021 -0.013322 -0.032506
0.78354 0.12135 14.51053 -0.016249 -0.008900 -0.000123
7.48281 8.33781 16.27376 -0.006487 -0.017602 -0.011744
1.46415 2.62792 15.83082 0.006088 0.004802 -0.002671
1.25556 5.94160 15.58315 0.130077 -0.014982 0.078727
7.03139 5.21604 17.94202 -0.125973 0.066201 0.050518
4.57338 6.15164 18.72191 0.066961 0.036868 0.037061
3.58588 6.64374 17.66080 0.053891 -0.019714 0.624282
-----------------------------------------------------------------------------------
total drift: 0.060533 0.087237 0.025748
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0852347572 eV
energy without entropy= -847.0968306046 energy(sigma->0) = -847.08910004
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.986 0.503 2.121
4 0.627 0.982 0.503 2.113
5 0.624 0.995 0.528 2.147
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.996
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.966 0.491 2.079
11 0.627 0.983 0.505 2.115
12 0.619 0.978 0.513 2.110
13 0.619 0.975 0.508 2.102
14 0.621 0.978 0.509 2.108
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.519 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.467 2.028
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 0.602 0.902 0.441 1.946
29 0.624 0.959 0.476 2.059
30 0.628 0.976 0.493 2.097
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 4.228
35 1.236 2.979 0.006 4.221
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.000 0.006 4.241
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 3.004 0.006 4.248
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 2.985 0.005 4.224
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 2.989 0.007 4.237
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 2.990 0.005 4.227
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.948 0.006 4.196
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 2.998 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.968 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 2.974 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.951 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.960 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.985 0.006 4.231
93 1.231 3.007 0.005 4.242
94 1.237 2.972 0.006 4.215
95 1.233 2.993 0.005 4.231
96 1.244 2.984 0.010 4.239
97 1.243 2.956 0.011 4.210
98 1.245 2.958 0.011 4.214
99 1.242 2.965 0.010 4.217
100 1.240 2.963 0.010 4.213
101 1.249 2.932 0.015 4.196
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 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.150 0.006 0.000 0.157
116 0.155 0.006 0.000 0.162
117 0.152 0.005 0.000 0.158
--------------------------------------------------
tot 108.12 239.31 16.11 363.55
total amount of memory used by VASP MPI-rank0 426132. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12066. 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): 1059.280
User time (sec): 872.008
System time (sec): 187.272
Elapsed time (sec): 1060.751
Maximum memory used (kb): 943152.
Average memory used (kb): N/A
Minor page faults: 288511
Major page faults: 0
Voluntary context switches: 23260