iterations/neb0_image02_iter66_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 20:36:55
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 0.128 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 0.301 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 0.345 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 0.334 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 1.63
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 0.815 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 0.354 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 0.820 0.654 0.649- 92 1.63 97 1.64 82 1.66 62 1.68
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 1.67
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.856 0.544- 82 1.64 90 1.64 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.544 0.213 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.572 0.511 0.693- 92 1.63 100 1.64 95 1.64 94 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 0.298 0.186 0.551- 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 0.360 0.436 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 0.150 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 0.231 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 0.376 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- 14 1.62 26 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.857 0.519- 14 1.63 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 0.922 0.536 0.680- 29 1.66 24 1.68
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 0.202 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 0.926 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 0.436 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.650- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.151 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 0.846 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 0.593- 17 1.66 28 1.72
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 1.67
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.674 0.574 0.644- 24 1.63 31 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.424 0.585 0.679- 31 1.64 10 1.66
95 0.572 0.343 0.689- 30 1.62 31 1.64
96 0.539 0.259 0.579- 110 0.98 30 1.65
97 0.827 0.775 0.698- 112 0.97 24 1.64
98 0.123 0.366 0.673- 113 0.98 29 1.62
99 0.181 0.647 0.634- 114 0.97 10 1.63
100 0.621 0.547 0.758- 115 0.97 31 1.64
101 0.383 0.680 0.797- 117 0.97 116 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 0.224 0.557- 96 0.98
111 0.080 0.012 0.619- 45 0.98
112 0.768 0.855 0.694- 97 0.97
113 0.151 0.269 0.676- 98 0.98
114 0.133 0.609 0.667- 99 0.97
115 0.719 0.538 0.766- 100 0.97
116 0.472 0.633 0.801- 101 0.99
117 0.371 0.678 0.755- 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)
0.128209070 0.127878220 0.385805960
0.373878220 0.121776770 0.306941700
0.301130290 0.087455840 0.608135560
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345107910 0.344610030 0.536086100
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334441840 0.589142130 0.618908580
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347347440 0.837132360 0.539426440
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814738860 0.121869850 0.616773050
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839412260 0.353697170 0.535948200
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.820106920 0.654319640 0.649282740
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842858360 0.856161090 0.544457000
0.966242030 0.386338330 0.651100540
0.543505760 0.213406930 0.647337220
0.571576650 0.510603460 0.692655440
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.297766320 0.185798840 0.551441610
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360058730 0.435718130 0.594602840
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199191180 0.407319000 0.513160860
0.267386660 0.070075480 0.356091680
0.150041980 0.069758280 0.636904730
0.014060210 0.144516440 0.335923740
0.895808770 0.230777680 0.658830540
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.386445170 0.688889140 0.566787520
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376135760 0.944952970 0.590915270
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188239910 0.857222140 0.519174860
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.922101220 0.535821570 0.679723130
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.786027180 0.201735720 0.556264840
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.925748880 0.428013890 0.585734670
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706489190 0.435687910 0.514328890
0.758857240 0.097326340 0.359627710
0.667888000 0.096131000 0.649803870
0.508313220 0.185781620 0.337721450
0.392811430 0.150632930 0.661075940
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.845543260 0.718646810 0.584738870
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.888263450 0.979074340 0.593405170
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693926850 0.905945910 0.519157940
0.776272950 0.621851440 0.359577360
0.673942230 0.573990310 0.644218380
0.520238550 0.681272050 0.334016810
0.423897420 0.585452520 0.679260060
0.572493990 0.342787660 0.688775780
0.538822490 0.259449060 0.579458000
0.826632080 0.774573710 0.697879710
0.122704410 0.365547530 0.673257150
0.181344430 0.646947060 0.633826190
0.621343200 0.547129400 0.757614020
0.382971770 0.680260630 0.796600700
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
0.616372820 0.223767360 0.556993450
0.079516630 0.012286220 0.619288790
0.768100940 0.854802530 0.694483070
0.150560160 0.269119490 0.675560260
0.133357820 0.608945570 0.666706390
0.718671370 0.538272320 0.765892080
0.472059390 0.633099910 0.800517570
0.370525790 0.678372500 0.755320400
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
0.30113029 0.08745584 0.60813556
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34510791 0.34461003 0.53608610
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33444184 0.58914213 0.61890858
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34734744 0.83713236 0.53942644
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81473886 0.12186985 0.61677305
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83941226 0.35369717 0.53594820
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.82010692 0.65431964 0.64928274
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84285836 0.85616109 0.54445700
0.96624203 0.38633833 0.65110054
0.54350576 0.21340693 0.64733722
0.57157665 0.51060346 0.69265544
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29776632 0.18579884 0.55144161
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36005873 0.43571813 0.59460284
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19919118 0.40731900 0.51316086
0.26738666 0.07007548 0.35609168
0.15004198 0.06975828 0.63690473
0.01406021 0.14451644 0.33592374
0.89580877 0.23077768 0.65883054
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38644517 0.68888914 0.56678752
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37613576 0.94495297 0.59091527
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18823991 0.85722214 0.51917486
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92210122 0.53582157 0.67972313
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78602718 0.20173572 0.55626484
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92574888 0.42801389 0.58573467
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70648919 0.43568791 0.51432889
0.75885724 0.09732634 0.35962771
0.66788800 0.09613100 0.64980387
0.50831322 0.18578162 0.33772145
0.39281143 0.15063293 0.66107594
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84554326 0.71864681 0.58473887
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88826345 0.97907434 0.59340517
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69392685 0.90594591 0.51915794
0.77627295 0.62185144 0.35957736
0.67394223 0.57399031 0.64421838
0.52023855 0.68127205 0.33401681
0.42389742 0.58545252 0.67926006
0.57249399 0.34278766 0.68877578
0.53882249 0.25944906 0.57945800
0.82663208 0.77457371 0.69787971
0.12270441 0.36554753 0.67325715
0.18134443 0.64694706 0.63382619
0.62134320 0.54712940 0.75761402
0.38297177 0.68026063 0.79660070
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
0.61637282 0.22376736 0.55699345
0.07951663 0.01228622 0.61928879
0.76810094 0.85480253 0.69448307
0.15056016 0.26911949 0.67556026
0.13335782 0.60894557 0.66670639
0.71867137 0.53827232 0.76589208
0.47205939 0.63309991 0.80051757
0.37052579 0.67837250 0.75532040
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.93430991 0.85219769 14.24720530
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36284191 3.35799041 12.55925360
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.25890831 5.74078944 14.49959216
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38466461 8.15728560 12.63751002
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93907617 1.18753882 14.44956165
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17950167 3.44653841 12.55602293
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.99138426 6.37589995 15.21118826
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.21308157 8.34270763 12.75536437
9.41537154 3.76460432 15.25377510
5.29609405 2.07950542 15.16560924
5.56962578 4.97548351 16.22731000
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.90153031 1.81048335 12.91899758
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50852748 4.24577689 13.93016506
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94098260 3.96904668 12.02216842
2.60550118 0.68283790 8.34240193
1.46205707 0.67974700 14.92120020
0.13700719 1.40821444 7.86991389
8.72904731 2.24877156 15.43487107
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76564540 6.71275622 13.27851665
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.66518721 9.20792412 13.84377385
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83426992 8.35304684 12.16306248
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98524936 5.22121684 15.92433598
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65930037 1.96577741 13.03199467
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.02079333 4.17070431 13.72240441
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88425674 4.24548242 12.04953265
7.39454778 0.94837900 8.42524291
6.50811440 0.93673123 15.22339713
4.95316668 1.81031556 7.91203006
3.82768027 1.46781547 15.48747558
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.23924410 7.00272448 13.69907513
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.65552330 9.54041367 13.90210643
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76184528 8.82782685 12.16266609
7.56425203 6.05951942 8.42406333
6.56710875 5.59314526 15.09254206
5.06937091 6.63853286 7.82523894
4.13059211 5.70483670 15.91348732
5.57856464 3.34023265 16.13641857
5.25045877 2.52815466 13.57535660
8.05496751 7.54769409 16.34970252
1.19567104 3.56201211 15.77285307
1.76707816 6.30405918 14.84907715
6.05456697 5.33140396 17.74913882
3.73179948 6.62867726 18.66250629
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
6.00613400 2.18046076 13.04906431
0.77483549 0.11972086 14.50849960
7.48462135 8.32946939 16.27012713
1.46710638 2.62238643 15.82680959
1.29948127 5.93376050 15.61938396
7.00296380 5.24509773 17.94307456
4.59989776 6.16912812 18.75426946
3.61052187 6.61027872 17.69540463
--------------------------------------------------------------------------------------------------------
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 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 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) : 0.4234073E+04 (-0.2386566E+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 = 46102.28555373
-Hartree energ DENC = -76206.52246443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98607566
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01051269
eigenvalues EBANDS = -1934.74700309
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.07259097 eV
energy without entropy = 4234.06207828 energy(sigma->0) = 4234.06908674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664553E+04 (-0.4562980E+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 = 46102.28555373
-Hartree energ DENC = -76206.52246443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98607566
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02322948
eigenvalues EBANDS = -6599.31247683
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.48016599 eV
energy without entropy = -430.50339547 energy(sigma->0) = -430.48790915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128932E+03 (-0.5106849E+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 = 46102.28555373
-Hartree energ DENC = -76206.52246443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98607566
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01186518
eigenvalues EBANDS = -7112.19436154
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.37341499 eV
energy without entropy = -943.38528017 energy(sigma->0) = -943.37737005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1219369E+02 (-0.1214857E+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 = 46102.28555373
-Hartree energ DENC = -76206.52246443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98607566
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01182327
eigenvalues EBANDS = -7124.38801213
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.56710749 eV
energy without entropy = -955.57893076 energy(sigma->0) = -955.57104858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4002452E+00 (-0.3996972E+00)
number of electron 559.9999822 magnetization
augmentation part 51.8843938 magnetization
Broyden mixing:
rms(total) = 0.81258E+01 rms(broyden)= 0.81202E+01
rms(prec ) = 0.84372E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.28555373
-Hartree energ DENC = -76206.52246443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98607566
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01181426
eigenvalues EBANDS = -7124.78824836
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.96735273 eV
energy without entropy = -955.97916700 energy(sigma->0) = -955.97129082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080129E+03 (-0.4705080E+02)
number of electron 559.9999855 magnetization
augmentation part 42.2457657 magnetization
Broyden mixing:
rms(total) = 0.37641E+01 rms(broyden)= 0.37618E+01
rms(prec ) = 0.37968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
1.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.28555373
-Hartree energ DENC = -77510.32683548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.92749409
PAW double counting = 45924.28875210 -45527.65492046
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5773.20322396
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.95441317 eV
energy without entropy = -847.96600899 energy(sigma->0) = -847.95827845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4658952E+00 (-0.1441268E+01)
number of electron 559.9999856 magnetization
augmentation part 41.5660353 magnetization
Broyden mixing:
rms(total) = 0.14618E+01 rms(broyden)= 0.14616E+01
rms(prec ) = 0.14898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
1.2792 1.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.28555373
-Hartree energ DENC = -77718.10725969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.09592509
PAW double counting = 65609.91042008 -65212.95376967
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5576.44815438
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.48851801 eV
energy without entropy = -847.50011385 energy(sigma->0) = -847.49238329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3363321E+00 (-0.9631907E-01)
number of electron 559.9999855 magnetization
augmentation part 41.7788794 magnetization
Broyden mixing:
rms(total) = 0.59266E+00 rms(broyden)= 0.59264E+00
rms(prec ) = 0.60994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
1.0864 1.0864 2.4980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.28555373
-Hartree energ DENC = -77814.40449406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.06413822
PAW double counting = 75666.00888170 -75269.11099538
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5483.72403697
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15218592 eV
energy without entropy = -847.16378177 energy(sigma->0) = -847.15605120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4744887E-01 (-0.4081842E-01)
number of electron 559.9999855 magnetization
augmentation part 41.7045885 magnetization
Broyden mixing:
rms(total) = 0.85436E-01 rms(broyden)= 0.85390E-01
rms(prec ) = 0.96082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4985
2.5225 1.0368 1.0368 1.3979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.28555373
-Hartree energ DENC = -77937.57310358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.96044787
PAW double counting = 83496.67061338 -83100.34585996
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5365.83115532
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10473705 eV
energy without entropy = -847.11633289 energy(sigma->0) = -847.10860233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6781991E-02 (-0.7264449E-02)
number of electron 559.9999855 magnetization
augmentation part 41.6612811 magnetization
Broyden mixing:
rms(total) = 0.59561E-01 rms(broyden)= 0.59532E-01
rms(prec ) = 0.67794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3811
2.5549 1.6470 1.0250 1.0250 0.6537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.28555373
-Hartree energ DENC = -77960.59560706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52310776
PAW double counting = 83080.55939785 -82684.19968507
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5343.41305309
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11151904 eV
energy without entropy = -847.12311489 energy(sigma->0) = -847.11538432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3180185E-04 (-0.6666048E-03)
number of electron 559.9999855 magnetization
augmentation part 41.6748266 magnetization
Broyden mixing:
rms(total) = 0.33842E-01 rms(broyden)= 0.33839E-01
rms(prec ) = 0.42704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
2.5026 2.2505 1.0333 1.0333 1.0118 1.0118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.28555373
-Hartree energ DENC = -77971.01590410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62382351
PAW double counting = 82869.49326931 -82473.05237384
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5333.17468628
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11155084 eV
energy without entropy = -847.12314669 energy(sigma->0) = -847.11541612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1540522E-02 (-0.7011005E-03)
number of electron 559.9999855 magnetization
augmentation part 41.6749954 magnetization
Broyden mixing:
rms(total) = 0.11814E-01 rms(broyden)= 0.11802E-01
rms(prec ) = 0.20926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
2.9545 2.5211 1.1477 1.1477 0.9077 0.9222 0.9222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.28555373
-Hartree energ DENC = -77987.89061196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76697358
PAW double counting = 82542.01961341 -82145.51186886
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5316.51151809
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11309136 eV
energy without entropy = -847.12468721 energy(sigma->0) = -847.11695664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3590338E-02 (-0.4495334E-03)
number of electron 559.9999855 magnetization
augmentation part 41.6802415 magnetization
Broyden mixing:
rms(total) = 0.13542E-01 rms(broyden)= 0.13536E-01
rms(prec ) = 0.17652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5037
3.1313 2.5411 1.1343 1.1343 1.1511 1.1511 0.8934 0.8934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.28555373
-Hartree energ DENC = -78000.36581924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83607698
PAW double counting = 82443.13128328 -82046.57413847
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5304.15840481
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11668170 eV
energy without entropy = -847.12827755 energy(sigma->0) = -847.12054698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4241526E-02 (-0.2916190E-03)
number of electron 559.9999855 magnetization
augmentation part 41.6798641 magnetization
Broyden mixing:
rms(total) = 0.94066E-02 rms(broyden)= 0.93982E-02
rms(prec ) = 0.12245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5907
3.4634 2.4645 2.1318 1.1406 1.1406 0.9031 1.0382 1.0171 1.0171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.28555373
-Hartree energ DENC = -78007.58191249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86046571
PAW double counting = 82493.13603191 -82096.57848534
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5296.97134358
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12092323 eV
energy without entropy = -847.13251907 energy(sigma->0) = -847.12478851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4820584E-02 (-0.1179239E-03)
number of electron 559.9999855 magnetization
augmentation part 41.6773921 magnetization
Broyden mixing:
rms(total) = 0.34843E-02 rms(broyden)= 0.34780E-02
rms(prec ) = 0.53931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7104
4.8181 2.7610 2.4921 1.0893 1.0893 1.0763 1.0763 0.9131 0.9131 0.8756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.28555373
-Hartree energ DENC = -78015.69789844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89578983
PAW double counting = 82587.35929328 -82190.81060735
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5288.88664170
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12574381 eV
energy without entropy = -847.13733966 energy(sigma->0) = -847.12960909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2379361E-02 (-0.4181100E-04)
number of electron 559.9999855 magnetization
augmentation part 41.6762952 magnetization
Broyden mixing:
rms(total) = 0.37401E-02 rms(broyden)= 0.37388E-02
rms(prec ) = 0.44082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7175
5.3329 2.8272 2.4699 1.0375 1.0375 1.2226 1.0192 1.0192 1.1127 0.8610
0.9527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.28555373
-Hartree energ DENC = -78019.97044306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89989496
PAW double counting = 82607.57153673 -82211.02670099
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.61673138
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12812317 eV
energy without entropy = -847.13971902 energy(sigma->0) = -847.13198845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1076585E-02 (-0.2142507E-04)
number of electron 559.9999855 magnetization
augmentation part 41.6764587 magnetization
Broyden mixing:
rms(total) = 0.25521E-02 rms(broyden)= 0.25503E-02
rms(prec ) = 0.30237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7156
5.6296 2.8184 2.4588 1.0029 1.0029 1.2627 1.2627 1.3274 1.0537 1.0537
0.8571 0.8571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.28555373
-Hartree energ DENC = -78021.04950147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89419610
PAW double counting = 82591.25013672 -82194.70597025
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.53238142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12919976 eV
energy without entropy = -847.14079560 energy(sigma->0) = -847.13306504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.7128263E-03 (-0.3111444E-05)
number of electron 559.9999855 magnetization
augmentation part 41.6767532 magnetization
Broyden mixing:
rms(total) = 0.13438E-02 rms(broyden)= 0.13436E-02
rms(prec ) = 0.17248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8586
6.8125 3.1921 2.4956 2.4956 0.9699 0.9699 1.1708 1.1708 0.8697 1.0268
1.0268 0.9803 0.9803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.28555373
-Hartree energ DENC = -78021.72804887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89111320
PAW double counting = 82580.87711983 -82184.33343020
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.85098711
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12991258 eV
energy without entropy = -847.14150843 energy(sigma->0) = -847.13377787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5611443E-03 (-0.3919021E-05)
number of electron 559.9999855 magnetization
augmentation part 41.6770476 magnetization
Broyden mixing:
rms(total) = 0.69770E-03 rms(broyden)= 0.69696E-03
rms(prec ) = 0.85776E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8566
7.0675 3.4208 2.6106 2.4879 0.9896 0.9896 1.2295 1.2295 1.0230 1.0230
0.8697 0.8697 1.0913 1.0913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.28555373
-Hartree energ DENC = -78022.44759610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88863964
PAW double counting = 82574.42327303 -82177.88040109
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.12870977
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13047373 eV
energy without entropy = -847.14206958 energy(sigma->0) = -847.13433901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.1081120E-03 (-0.3014407E-05)
number of electron 559.9999855 magnetization
augmentation part 41.6767760 magnetization
Broyden mixing:
rms(total) = 0.64126E-03 rms(broyden)= 0.64016E-03
rms(prec ) = 0.71996E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8167
7.3155 3.5570 2.8087 2.4814 1.2459 1.2459 0.9857 0.9857 1.1278 1.1278
0.9168 0.9168 0.9574 0.7892 0.7892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.28555373
-Hartree energ DENC = -78022.61126672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89130790
PAW double counting = 82575.66060097 -82179.11755734
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.96798721
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13058184 eV
energy without entropy = -847.14217769 energy(sigma->0) = -847.13444712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3634734E-04 (-0.3361497E-06)
number of electron 559.9999855 magnetization
augmentation part 41.6769291 magnetization
Broyden mixing:
rms(total) = 0.56889E-03 rms(broyden)= 0.56885E-03
rms(prec ) = 0.61732E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8184
7.3622 3.7376 2.8053 2.4524 1.6586 1.2144 1.2144 1.0516 1.0516 0.8645
0.8896 0.8896 0.9652 0.9652 0.9864 0.9864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.28555373
-Hartree energ DENC = -78022.66539577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89103291
PAW double counting = 82574.94372309 -82178.39955937
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.91473961
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13061819 eV
energy without entropy = -847.14221403 energy(sigma->0) = -847.13448347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2020653E-04 (-0.1929562E-06)
number of electron 559.9999855 magnetization
augmentation part 41.6769691 magnetization
Broyden mixing:
rms(total) = 0.26312E-03 rms(broyden)= 0.26303E-03
rms(prec ) = 0.30007E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9051
7.8183 4.6956 2.9431 2.4984 2.2389 0.9933 0.9933 1.2093 1.2093 0.9818
0.9818 1.0182 1.0182 1.0712 1.0007 0.8578 0.8578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.28555373
-Hartree energ DENC = -78022.71156862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89156806
PAW double counting = 82577.27340313 -82180.72870300
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.86965854
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13063839 eV
energy without entropy = -847.14223424 energy(sigma->0) = -847.13450368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9263291E-05 (-0.1579099E-06)
number of electron 559.9999855 magnetization
augmentation part 41.6769691 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.28555373
-Hartree energ DENC = -78022.78342777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89245177
PAW double counting = 82577.87415719 -82181.32918984
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.79895957
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13064766 eV
energy without entropy = -847.14224350 energy(sigma->0) = -847.13451294
--------------------------------------------------------------------------------------------------------
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 -90.3297 2 -90.3080 3 -90.2539 4 -89.9507 5 -90.0771
6 -90.2223 7 -90.4325 8 -90.1791 9 -90.2446 10 -90.2322
11 -89.9219 12 -90.4616 13 -90.2089 14 -90.3767 15 -90.4697
16 -90.2898 17 -91.2198 18 -89.9660 19 -90.4148 20 -90.1940
21 -90.4957 22 -90.2516 23 -90.1751 24 -90.6865 25 -89.9437
26 -90.6039 27 -90.1872 28 -91.1992 29 -90.8130 30 -90.7039
31 -90.5424 32 -75.4352 33 -76.3586 34 -76.1562 35 -76.0222
36 -76.4498 37 -76.1379 38 -76.1459 39 -75.9619 40 -76.0605
41 -76.2490 42 -76.0687 43 -75.7296 44 -76.2083 45 -76.3347
46 -76.2110 47 -76.7929 48 -75.4643 49 -75.9784 50 -76.1044
51 -76.1962 52 -76.4148 53 -76.1909 54 -76.1637 55 -76.2305
56 -76.0473 57 -76.3606 58 -76.0478 59 -76.3703 60 -76.1218
61 -76.0725 62 -76.5408 63 -75.4658 64 -76.5296 65 -76.1384
66 -76.9629 67 -76.5042 68 -76.4449 69 -76.1200 70 -76.6326
71 -76.0711 72 -76.3865 73 -76.0559 74 -76.5701 75 -76.2843
76 -76.8244 77 -76.3003 78 -76.4085 79 -75.4921 80 -76.1219
81 -76.0903 82 -76.5508 83 -76.4849 84 -76.2580 85 -76.1647
86 -76.9715 87 -76.0459 88 -76.5460 89 -76.0376 90 -76.4972
91 -76.1854 92 -76.3369 93 -76.1950 94 -76.3403 95 -76.6447
96 -76.5878 97 -76.3357 98 -76.4076 99 -76.0554 100 -76.4886
101 -74.5490 102 -38.9230 103 -40.6580 104 -38.9582 105 -40.6074
106 -38.9389 107 -40.7089 108 -38.9672 109 -40.6859 110 -40.4907
111 -40.3322 112 -40.5963 113 -40.2847 114 -40.1406 115 -40.7318
116 -38.3876 117 -38.5913
E-fermi : -1.0883 XC(G=0): -6.1451 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8963 2.00000
3 -21.8809 2.00000
4 -21.7734 2.00000
5 -21.6584 2.00000
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160 -5.4014 2.00000
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162 -5.3710 2.00000
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203 -4.3580 2.00000
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205 -4.3262 2.00000
206 -4.3026 2.00000
207 -4.2913 2.00000
208 -4.2642 2.00000
209 -4.2559 2.00000
210 -4.2225 2.00000
211 -4.2011 2.00000
212 -4.1694 2.00000
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215 -4.0819 2.00000
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248 -3.3451 2.00000
249 -3.3145 2.00000
250 -3.2995 2.00000
251 -3.2697 2.00000
252 -3.2474 2.00000
253 -3.2345 2.00000
254 -3.2034 2.00000
255 -3.1908 2.00000
256 -3.1707 2.00000
257 -3.1477 2.00000
258 -3.1263 2.00000
259 -3.0979 2.00000
260 -3.0952 2.00000
261 -3.0835 2.00000
262 -3.0599 2.00000
263 -3.0349 2.00000
264 -3.0108 2.00000
265 -3.0011 2.00000
266 -2.9771 2.00000
267 -2.9706 2.00000
268 -2.9468 2.00000
269 -2.8775 2.00000
270 -2.8478 2.00000
271 -2.8127 2.00000
272 -2.7521 2.00000
273 -2.7228 2.00000
274 -2.6962 2.00000
275 -2.6597 2.00000
276 -2.5581 2.00000
277 -2.5006 2.00000
278 -2.4702 2.00000
279 -2.4226 2.00000
280 -1.2567 1.99993
281 2.5358 -0.00000
282 3.1358 -0.00000
283 3.6237 -0.00000
284 4.0315 -0.00000
285 4.3535 0.00000
286 4.4694 0.00000
287 4.5009 0.00000
288 4.5579 0.00000
289 4.6197 0.00000
290 4.8336 0.00000
291 4.8400 0.00000
292 5.1273 0.00000
293 5.1540 0.00000
294 5.1853 0.00000
295 5.2357 0.00000
296 5.2824 0.00000
297 5.3525 0.00000
298 5.3849 0.00000
299 5.4554 0.00000
300 5.4867 0.00000
301 5.5981 0.00000
302 5.6342 0.00000
303 5.7139 0.00000
304 5.7207 0.00000
305 5.8514 0.00000
306 5.9064 0.00000
307 5.9931 0.00000
308 6.0127 0.00000
309 6.0825 0.00000
310 6.1316 0.00000
311 6.1918 0.00000
312 6.2179 0.00000
313 6.2425 0.00000
314 6.2634 0.00000
315 6.3257 0.00000
316 6.3461 0.00000
317 6.3584 0.00000
318 6.4078 0.00000
319 6.4503 0.00000
320 6.5098 0.00000
321 6.5462 0.00000
322 6.5569 0.00000
323 6.5751 0.00000
324 6.5958 0.00000
325 6.6281 0.00000
326 6.6546 0.00000
327 6.6695 0.00000
328 6.7385 0.00000
329 6.7646 0.00000
330 6.7999 0.00000
331 6.8202 0.00000
332 6.8397 0.00000
333 6.8474 0.00000
334 6.8782 0.00000
335 6.8881 0.00000
336 6.9277 0.00000
337 6.9818 0.00000
338 7.0197 0.00000
339 7.0335 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4611 2.00000
2 -21.9702 2.00000
3 -21.8146 2.00000
4 -21.7436 2.00000
5 -21.7065 2.00000
6 -21.6133 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.213 26.810 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.810 37.417 -0.003 -0.000 -0.002 -0.006 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
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-0.081 0.046 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.009 0.006 -0.014 -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 57756.99878 57685.76959-69340.67137 -90.85507 452.00159 -184.37042
Hartree 67685.19687 67376.07903-57038.37407 -5.94018 475.70137 -122.57021
E(xc) -2611.01857 -2609.56689 -2611.15927 0.57542 -0.12806 -0.40672
Local ************************118475.05178 102.11085 -946.92707 275.71638
n-local -799.95023 -794.70543 -780.99936 -10.82463 -4.30680 0.29927
augment 335.29075 332.04039 329.75955 0.92657 1.62169 1.92683
Kinetic 10530.58766 10478.38997 10442.34754 12.03035 24.52021 27.31230
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.0886260 -24.0909889 -40.4480043 8.0233110 2.4829386 -2.0925736
in kB -13.0281816 -17.3513333 -29.1323368 5.7787227 1.7883158 -1.5071586
external PRESSURE = -19.8372839 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
-----------------------------------------------------------------------------------------------
0.482E+01 0.113E+02 0.737E+02 -.433E+01 -.104E+02 -.736E+02 -.463E+00 -.774E+00 -.208E-01 -.291E-04 -.113E-03 -.246E-03
0.236E+01 0.783E+01 0.232E+03 -.251E+01 -.763E+01 -.231E+03 0.800E-01 -.258E+00 -.300E+00 -.119E-04 -.429E-04 0.191E-03
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0.245E+01 -.907E+01 0.508E+03 -.277E+01 0.117E+02 -.510E+03 0.324E+00 -.271E+01 0.147E+01 0.547E-04 -.520E-04 0.144E-03
0.180E+02 -.242E+00 -.771E+02 -.152E+02 0.162E+01 0.776E+02 -.288E+01 -.835E+00 -.117E+01 -.919E-04 -.582E-04 -.476E-03
0.816E+01 0.288E+00 0.375E+03 -.798E+01 -.102E+00 -.376E+03 -.185E+00 -.168E+00 0.294E+00 -.488E-04 -.501E-04 0.404E-03
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-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.236E-06 -.639E-04 -.164E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.136E-04 -.279E-06 0.593E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.286E-05 0.654E-04 -.111E-03
-.349E+02 0.361E+02 -.266E+02 0.408E+02 -.388E+02 0.223E+02 -.588E+01 0.268E+01 0.433E+01 -.950E-05 -.447E-04 0.810E-05
0.448E+02 0.547E+02 -.978E+02 -.506E+02 -.594E+02 0.946E+02 0.581E+01 0.465E+01 0.323E+01 -.207E-04 -.115E-03 0.524E-04
0.454E+02 -.775E+02 -.147E+03 -.502E+02 0.843E+02 0.146E+03 0.481E+01 -.679E+01 0.413E+00 -.109E-03 -.698E-05 0.143E-03
-.247E+02 0.751E+02 -.164E+03 0.272E+02 -.828E+02 0.165E+03 -.244E+01 0.775E+01 -.565E+00 0.547E-04 -.491E-04 0.270E-03
0.331E+02 0.179E+01 -.201E+03 -.371E+02 -.476E+01 0.208E+03 0.414E+01 0.299E+01 -.650E+01 -.288E-05 0.389E-04 0.368E-03
-.896E+02 0.696E+01 -.164E+03 0.977E+02 -.755E+01 0.166E+03 -.807E+01 0.637E+00 -.191E+01 -.467E-04 0.735E-04 0.150E-03
-.535E+02 0.212E+02 -.130E+03 0.601E+02 -.246E+02 0.131E+03 -.695E+01 0.365E+01 -.929E+00 -.178E-03 0.886E-04 0.130E-03
0.313E+02 -.238E+02 -.595E+02 -.326E+02 0.238E+02 0.514E+02 0.121E+01 0.624E-01 0.813E+01 -.733E-04 0.735E-04 0.313E-03
-----------------------------------------------------------------------------------------------
-.136E+03 -.227E+02 0.993E+02 0.504E-12 -.117E-12 0.121E-12 0.136E+03 0.228E+02 -.993E+02 -.753E-03 0.892E-03 0.242E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.034053 0.100223 0.035767
3.64319 1.18663 7.19093 -0.076363 -0.052109 -0.089434
2.93431 0.85220 14.24721 -0.023680 0.018864 -0.027968
0.98016 3.85214 3.50165 -0.002323 -0.024050 -0.037535
0.91191 3.70066 10.83196 -0.055046 0.543249 -0.599931
3.42637 3.59238 5.35134 -0.005744 0.016598 -0.090880
3.36284 3.35799 12.55925 0.053320 0.042159 0.009281
1.25716 6.12920 8.94385 -0.106054 -0.197784 0.238093
3.70061 6.06168 7.17946 -0.044968 -0.001420 0.037692
3.25891 5.74079 14.49959 0.002579 0.039957 0.026247
1.10768 8.70983 3.42919 -0.002061 -0.007039 -0.048618
0.86185 8.51466 10.85531 0.460850 -0.347625 -0.016359
3.50580 8.47334 5.34819 -0.025900 -0.029779 -0.094124
3.38466 8.15729 12.63751 0.032454 -0.082870 0.017155
6.08976 1.66641 9.05526 0.030103 -0.048669 -0.236489
8.47391 0.94253 7.21552 0.068768 -0.039527 -0.125212
7.93908 1.18754 14.44956 0.049418 -0.029991 -0.058043
5.81565 3.57445 3.47499 0.049758 -0.007508 -0.022122
5.84833 4.11701 10.79491 -0.262771 0.868124 -0.186138
8.25403 3.36542 5.37144 0.012217 0.065602 -0.097745
8.17950 3.44654 12.55602 0.018905 0.003516 -0.004458
6.16166 6.59339 9.01815 -0.055112 -0.088614 0.096311
8.53625 5.87040 7.14229 0.068129 0.022636 0.015984
7.99138 6.37590 15.21119 0.065093 0.021962 -0.058526
5.88685 8.45173 3.45303 0.041109 0.001519 -0.010101
5.75108 8.99104 10.84739 0.423224 -0.658039 0.617534
8.35242 8.26439 5.29994 0.009447 0.010250 -0.120995
8.21308 8.34271 12.75536 -0.013104 0.072413 -0.053074
9.41537 3.76460 15.25378 0.057796 -0.034947 -0.015012
5.29609 2.07951 15.16561 -0.077512 -0.062092 -0.058236
5.56963 4.97548 16.22731 -0.172443 0.099311 -0.166970
0.69799 0.14651 2.41642 -0.012533 -0.016992 0.023699
0.79461 0.27824 10.26788 -0.085737 -0.043733 0.043627
2.93808 2.34424 6.28344 0.006444 0.003647 0.040832
2.90153 1.81048 12.91900 -0.039877 -0.026557 0.004054
1.50512 2.61629 2.51596 0.002593 0.038894 0.014034
1.52236 2.69321 9.71735 -0.028358 -0.177563 -0.067832
4.07524 4.76882 6.27120 0.022067 -0.069643 -0.005225
3.50853 4.24578 13.93017 0.022986 -0.103504 -0.044272
4.53334 3.00847 4.30796 0.031418 -0.021743 0.014757
4.37021 3.65170 11.25589 -0.477654 -0.669240 1.158589
2.17067 4.24195 4.54961 -0.036428 0.019733 0.023061
1.94098 3.96905 12.02217 -0.031835 0.022219 -0.017769
2.60550 0.68284 8.34240 0.017512 -0.005574 -0.005103
1.46206 0.67975 14.92120 -0.000401 -0.000666 0.018181
0.13701 1.40821 7.86991 -0.029428 0.022449 -0.009441
8.72905 2.24877 15.43487 0.003381 -0.005838 0.012094
0.49536 5.06854 2.56549 -0.005984 -0.018557 0.026814
0.69133 5.13438 10.09884 -0.293418 0.165893 -0.481731
3.00486 7.23003 6.27931 -0.012033 0.049611 -0.005335
3.76565 6.71276 13.27852 -0.062617 0.050811 -0.044775
1.61609 7.42942 2.49391 0.004274 0.005476 0.025975
1.40408 7.58213 9.65039 -0.058774 0.127614 -0.034612
4.11017 9.66701 6.28089 0.020446 -0.020964 0.029879
3.66519 9.20792 13.84377 -0.003615 0.010089 -0.001299
4.64460 7.88531 4.34328 0.011862 0.003970 0.036636
4.28641 8.47814 11.32577 0.184309 -0.059424 -0.015658
2.27596 9.10900 4.49739 -0.011185 0.024885 0.038705
1.83427 8.35305 12.16306 -0.049132 0.046486 0.000720
2.70045 5.62431 8.39224 0.069667 0.016524 -0.070172
0.28041 6.25708 7.65577 -0.019322 0.059081 -0.084427
8.98525 5.22122 15.92434 -0.036005 -0.026274 0.039202
5.43753 9.62382 2.44379 0.011248 -0.012255 0.016780
5.60880 0.78033 10.33861 0.068943 -0.059609 0.258252
7.96584 1.89758 6.00423 -0.024970 0.020804 0.046296
7.65930 1.96578 13.03199 0.000993 0.003118 0.020003
6.33914 2.30596 2.53196 -0.011402 0.025152 0.009793
6.42018 3.16217 9.60558 0.086964 -0.052307 0.207790
8.56655 4.33340 6.63840 -0.012388 -0.088925 -0.029937
9.02079 4.17070 13.72240 0.012308 -0.001967 -0.016650
9.50238 3.20729 4.35038 0.048460 -0.033574 0.006813
9.22310 3.17975 11.40751 1.099635 -0.317278 -1.741400
6.98005 3.94776 4.55312 -0.040980 0.011466 0.018215
6.88426 4.24548 12.04953 0.000752 -0.007008 -0.004808
7.39455 0.94838 8.42524 -0.093890 0.025808 0.088458
6.50811 0.93673 15.22340 -0.012545 0.004585 0.025416
4.95317 1.81032 7.91203 0.080431 0.016407 0.097625
3.82768 1.46782 15.48748 0.055294 0.057619 0.018249
5.40081 4.76328 2.47208 -0.006855 -0.003983 -0.005165
5.72889 5.64051 10.25825 -0.197014 0.060220 -0.332843
8.05086 6.77733 5.88571 -0.033992 0.039884 0.009144
8.23924 7.00272 13.69908 0.010402 -0.058554 0.023890
6.37924 7.16884 2.51406 0.011304 0.018710 0.017688
6.31915 8.09314 9.62248 -0.009977 0.131989 -0.038255
8.66875 9.20291 6.59193 0.011857 -0.018575 0.027178
8.65552 9.54041 13.90211 0.002678 0.022757 0.012214
9.59971 8.13111 4.27945 0.059937 -0.027746 0.024585
9.12757 8.07245 11.38136 -0.609394 0.504665 1.532476
7.08244 8.86113 4.48485 -0.049580 0.038110 0.004866
6.76185 8.82783 12.16267 -0.007450 -0.011236 -0.016734
7.56425 6.05952 8.42406 -0.026452 -0.005941 0.002570
6.56711 5.59315 15.09254 -0.020723 -0.008949 -0.078099
5.06937 6.63853 7.82524 0.014831 0.022517 -0.039793
4.13059 5.70484 15.91349 0.140613 -0.048063 0.035948
5.57856 3.34023 16.13642 0.032331 -0.006604 -0.031898
5.25046 2.52815 13.57536 -0.011994 -0.025363 -0.041939
8.05497 7.54769 16.34970 -0.032673 -0.025286 0.023234
1.19567 3.56201 15.77285 -0.014069 -0.019735 -0.001031
1.76708 6.30406 14.84908 0.055994 -0.072245 -0.007073
6.05457 5.33140 17.74914 -0.067858 0.103155 0.062926
3.73180 6.62868 18.66251 0.292857 -0.124215 0.204043
1.00570 1.09031 2.51267 0.003482 -0.016481 -0.014326
1.94674 2.90037 1.69924 0.007732 -0.015664 -0.006334
0.93543 5.96285 2.56643 0.010705 0.011630 -0.012708
2.04724 7.67811 1.65985 0.000567 -0.016843 0.000535
5.77267 0.81621 2.53088 0.002982 -0.015781 -0.028712
6.71537 2.57148 1.67677 0.000326 -0.012454 0.002264
5.77530 5.68547 2.53725 0.013499 0.018637 -0.012075
6.76885 7.42156 1.66092 0.003849 -0.019583 0.003102
6.00613 2.18046 13.04906 -0.018768 -0.005207 -0.015042
0.77484 0.11972 14.50850 0.007392 -0.002906 -0.004254
7.48462 8.32947 16.27013 -0.020431 -0.020330 -0.028042
1.46711 2.62239 15.82681 0.005146 0.017331 -0.000722
1.29948 5.93376 15.61938 0.063898 0.021131 0.064122
7.00296 5.24510 17.94307 -0.023719 0.044679 0.048846
4.59990 6.16913 18.75427 -0.403126 0.271394 0.040907
3.61052 6.61028 17.69540 -0.123925 0.047469 0.014313
-----------------------------------------------------------------------------------
total drift: 0.050519 0.091361 0.030001
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1306476557 eV
energy without entropy= -847.1422435047 energy(sigma->0) = -847.13451294
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.472 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.967 0.490 2.079
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.622 0.981 0.513 2.116
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 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.125
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 2.034
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.602 0.903 0.442 1.947
29 0.624 0.959 0.477 2.060
30 0.628 0.977 0.494 2.099
31 0.625 0.972 0.492 2.089
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 2.978 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 1.235 3.002 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 2.972 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.986 0.006 4.226
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.238
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 1.232 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.950 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 2.993 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.220
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 2.977 0.005 4.211
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.961 0.006 4.206
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.211
91 1.231 3.008 0.005 4.244
92 1.240 2.985 0.007 4.232
93 1.231 3.007 0.005 4.242
94 1.238 2.969 0.006 4.213
95 1.233 2.992 0.005 4.231
96 1.244 2.986 0.010 4.240
97 1.243 2.957 0.011 4.211
98 1.245 2.958 0.011 4.214
99 1.243 2.961 0.010 4.214
100 1.240 2.968 0.010 4.218
101 1.250 2.931 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 0.146 0.006 0.000 0.153
111 0.147 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 0.157
115 0.151 0.006 0.000 0.157
116 0.152 0.006 0.000 0.158
117 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 108.13 239.33 16.13 363.59
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1060.188
User time (sec): 873.082
System time (sec): 187.105
Elapsed time (sec): 1061.497
Maximum memory used (kb): 943664.
Average memory used (kb): N/A
Minor page faults: 306972
Major page faults: 0
Voluntary context switches: 23140