iterations/neb0_image02_iter74_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 2025.07.02 00:10:20
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 0.088 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- 39 1.64 43 1.64 35 1.66 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- 51 1.62 57 1.62 55 1.62 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 0.840 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 0.821 0.654 0.649- 92 1.63 97 1.64 82 1.65 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 0.857 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.967 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.213 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.572 0.511 0.692- 92 1.63 94 1.64 100 1.64 95 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 0.297 0.186 0.551- 3 1.64 7 1.66
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 0.435 0.594- 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 0.408 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 1.62 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 0.535 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 0.707 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 0.847 0.719 0.585- 28 1.64 24 1.65
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 0.889 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 0.675 0.573 0.643- 24 1.63 31 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.425 0.585 0.679- 31 1.64 10 1.66
95 0.573 0.343 0.688- 30 1.62 31 1.64
96 0.538 0.258 0.579- 110 0.98 30 1.65
97 0.826 0.774 0.698- 112 0.97 24 1.64
98 0.123 0.365 0.673- 113 0.98 29 1.62
99 0.183 0.647 0.634- 114 0.97 10 1.63
100 0.620 0.550 0.757- 115 0.97 31 1.64
101 0.384 0.679 0.797- 116 0.98 117 0.98
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 0.223 0.557- 96 0.98
111 0.079 0.012 0.619- 45 0.98
112 0.768 0.854 0.694- 97 0.97
113 0.151 0.269 0.675- 98 0.98
114 0.136 0.609 0.668- 99 0.97
115 0.717 0.540 0.766- 100 0.97
116 0.473 0.635 0.802- 101 0.98
117 0.371 0.677 0.756- 101 0.98
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
0.300698380 0.087695570 0.607990160
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345194790 0.344562960 0.535954240
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.335170530 0.589064030 0.618859710
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347329710 0.836892050 0.539376540
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.815051770 0.121952260 0.616731240
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839620900 0.353973130 0.535981060
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.820910140 0.653937690 0.648955050
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842992330 0.856724610 0.544331050
0.966724080 0.386125940 0.651029250
0.543402380 0.212906350 0.646989690
0.571922750 0.510791900 0.691793760
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.296894300 0.185760860 0.551272420
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360130600 0.435494340 0.594478060
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199122160 0.407593220 0.513104220
0.267386660 0.070075480 0.356091680
0.149701440 0.069795060 0.636843250
0.014060210 0.144516440 0.335923740
0.895681920 0.230893810 0.658898000
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.386368950 0.688953650 0.566750870
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.375750970 0.945048310 0.590820430
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187998280 0.856742750 0.519213220
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.922243220 0.535379290 0.679856120
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.786139260 0.202112600 0.556358840
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.926337710 0.428138530 0.585679950
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706524590 0.435698230 0.514324620
0.758857240 0.097326340 0.359627710
0.668006230 0.095837500 0.649726350
0.508313220 0.185781620 0.337721450
0.392594880 0.151063080 0.660972200
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.846592720 0.718703540 0.584550260
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.888582060 0.979288330 0.593352050
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693854250 0.905848680 0.519108800
0.776272950 0.621851440 0.359577360
0.674842190 0.572985880 0.643182380
0.520238550 0.681272050 0.334016810
0.424777080 0.585372170 0.678956250
0.573405870 0.342683130 0.688239110
0.538192420 0.258255540 0.578977260
0.825911950 0.773617680 0.697910690
0.123093970 0.365250020 0.673110170
0.182602040 0.646703670 0.634366570
0.620167510 0.550085910 0.756834660
0.384312660 0.679115900 0.797331560
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
0.616324690 0.223407000 0.556693660
0.079190760 0.012272010 0.619219200
0.768009140 0.854302720 0.694305590
0.150775640 0.268886050 0.675446300
0.135872310 0.609004040 0.667592690
0.717161000 0.540143600 0.765609040
0.473369950 0.634569890 0.801628970
0.371393120 0.676579970 0.756053100
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
0.30069838 0.08769557 0.60799016
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34519479 0.34456296 0.53595424
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33517053 0.58906403 0.61885971
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34732971 0.83689205 0.53937654
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81505177 0.12195226 0.61673124
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83962090 0.35397313 0.53598106
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.82091014 0.65393769 0.64895505
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84299233 0.85672461 0.54433105
0.96672408 0.38612594 0.65102925
0.54340238 0.21290635 0.64698969
0.57192275 0.51079190 0.69179376
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29689430 0.18576086 0.55127242
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36013060 0.43549434 0.59447806
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19912216 0.40759322 0.51310422
0.26738666 0.07007548 0.35609168
0.14970144 0.06979506 0.63684325
0.01406021 0.14451644 0.33592374
0.89568192 0.23089381 0.65889800
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38636895 0.68895365 0.56675087
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37575097 0.94504831 0.59082043
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18799828 0.85674275 0.51921322
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92224322 0.53537929 0.67985612
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78613926 0.20211260 0.55635884
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92633771 0.42813853 0.58567995
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70652459 0.43569823 0.51432462
0.75885724 0.09732634 0.35962771
0.66800623 0.09583750 0.64972635
0.50831322 0.18578162 0.33772145
0.39259488 0.15106308 0.66097220
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84659272 0.71870354 0.58455026
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88858206 0.97928833 0.59335205
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69385425 0.90584868 0.51910880
0.77627295 0.62185144 0.35957736
0.67484219 0.57298588 0.64318238
0.52023855 0.68127205 0.33401681
0.42477708 0.58537217 0.67895625
0.57340587 0.34268313 0.68823911
0.53819242 0.25825554 0.57897726
0.82591195 0.77361768 0.69791069
0.12309397 0.36525002 0.67311017
0.18260204 0.64670367 0.63436657
0.62016751 0.55008591 0.75683466
0.38431266 0.67911590 0.79733156
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
0.61632469 0.22340700 0.55669366
0.07919076 0.01227201 0.61921920
0.76800914 0.85430272 0.69430559
0.15077564 0.26888605 0.67544630
0.13587231 0.60900404 0.66759269
0.71716100 0.54014360 0.76560904
0.47336995 0.63456989 0.80162897
0.37139312 0.67657997 0.75605310
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.93010124 0.85453370 14.24379891
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36368850 3.35753174 12.55616443
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26600890 5.74002841 14.49844725
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38449184 8.15494394 12.63634098
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.94212526 1.18834185 14.44858214
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.18153473 3.44922745 12.55679276
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.99921110 6.37217811 15.20351125
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.21438702 8.34819875 12.75241365
9.42006879 3.76253472 15.25210494
5.29508668 2.07462760 15.15746742
5.57299829 4.97731973 16.20712284
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.89303307 1.81011326 12.91503385
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50922781 4.24359621 13.92724176
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94031005 3.97171877 12.02084147
2.60550118 0.68283790 8.34240193
1.45873874 0.68010540 14.91975987
0.13700719 1.40821444 7.86991389
8.72781125 2.24990317 15.43645150
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76490269 6.71338483 13.27765802
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.66143769 9.20885315 13.84155197
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83191540 8.34837551 12.16396117
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98663305 5.21690712 15.92745163
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.66039251 1.96944985 13.03419687
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.02653107 4.17191884 13.72112245
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88460169 4.24558298 12.04943261
7.39454778 0.94837900 8.42524291
6.50926647 0.93387127 15.22158102
4.95316668 1.81031556 7.91203006
3.82557014 1.47200699 15.48504519
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.24947037 7.00327728 13.69465644
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.65862794 9.54249886 13.90086195
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76113785 8.82687941 12.16151485
7.56425203 6.05951942 8.42406333
6.57587825 5.58335777 15.06827098
5.06937091 6.63853286 7.82523894
4.13916380 5.70405374 15.90636976
5.58745029 3.33921408 16.12384563
5.24431916 2.51652462 13.56409397
8.04795033 7.53837823 16.35042831
1.19946703 3.55911307 15.76940967
1.77933271 6.30168751 14.86173700
6.04311067 5.36021313 17.73088023
3.74486554 6.61752265 18.67962864
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
6.00566500 2.17694930 13.04204092
0.77166011 0.11958239 14.50686927
7.48372682 8.32459908 16.26596918
1.46920608 2.62011171 15.82413977
1.32398327 5.93433025 15.64014791
6.98824628 5.26333208 17.93644359
4.61266827 6.18345207 18.78030699
3.61897341 6.59281173 17.71257009
--------------------------------------------------------------------------------------------------------
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 426144. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12078. 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 1348
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) : 0.4234685E+04 (-0.2386618E+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 = 46174.17269097
-Hartree energ DENC = -76277.66257979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.02834482
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01303419
eigenvalues EBANDS = -1934.92616303
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.68524356 eV
energy without entropy = 4234.67220937 energy(sigma->0) = 4234.68089883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4665003E+04 (-0.4563286E+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 = 46174.17269097
-Hartree energ DENC = -76277.66257979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.02834482
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01364470
eigenvalues EBANDS = -6599.92967247
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.31765538 eV
energy without entropy = -430.33130008 energy(sigma->0) = -430.32220361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5130637E+03 (-0.5108586E+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 = 46174.17269097
-Hartree energ DENC = -76277.66257979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.02834482
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01233068
eigenvalues EBANDS = -7112.99206151
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.38135844 eV
energy without entropy = -943.39368912 energy(sigma->0) = -943.38546866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221374E+02 (-0.1216801E+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 = 46174.17269097
-Hartree energ DENC = -76277.66257979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.02834482
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01223450
eigenvalues EBANDS = -7125.20570070
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.59509381 eV
energy without entropy = -955.60732831 energy(sigma->0) = -955.59917198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4008437E+00 (-0.4002895E+00)
number of electron 559.9999867 magnetization
augmentation part 51.8857450 magnetization
Broyden mixing:
rms(total) = 0.81264E+01 rms(broyden)= 0.81208E+01
rms(prec ) = 0.84378E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.17269097
-Hartree energ DENC = -76277.66257979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.02834482
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01221136
eigenvalues EBANDS = -7125.60652126
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.99593751 eV
energy without entropy = -956.00814887 energy(sigma->0) = -956.00000796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080221E+03 (-0.4704855E+02)
number of electron 559.9999891 magnetization
augmentation part 42.2474537 magnetization
Broyden mixing:
rms(total) = 0.37647E+01 rms(broyden)= 0.37624E+01
rms(prec ) = 0.37974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1352
1.1352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.17269097
-Hartree energ DENC = -77581.29364088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.97320194
PAW double counting = 45927.18447250 -45530.55296557
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5774.18641048
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.97388470 eV
energy without entropy = -847.98548052 energy(sigma->0) = -847.97774998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4694055E+00 (-0.1440541E+01)
number of electron 559.9999891 magnetization
augmentation part 41.5672553 magnetization
Broyden mixing:
rms(total) = 0.14618E+01 rms(broyden)= 0.14616E+01
rms(prec ) = 0.14897E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
1.2793 1.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.17269097
-Hartree energ DENC = -77789.06053670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.15084805
PAW double counting = 65619.82198801 -65222.86859315
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5577.44964322
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.50447921 eV
energy without entropy = -847.51607505 energy(sigma->0) = -847.50834449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3369792E+00 (-0.9581818E-01)
number of electron 559.9999891 magnetization
augmentation part 41.7800724 magnetization
Broyden mixing:
rms(total) = 0.59270E+00 rms(broyden)= 0.59268E+00
rms(prec ) = 0.60997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5581
1.0867 1.0867 2.5009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.17269097
-Hartree energ DENC = -77885.28459846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.12321490
PAW double counting = 75680.06728431 -75283.17332923
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.80152936
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16750003 eV
energy without entropy = -847.17909588 energy(sigma->0) = -847.17136531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4694584E-01 (-0.4079057E-01)
number of electron 559.9999891 magnetization
augmentation part 41.7058044 magnetization
Broyden mixing:
rms(total) = 0.85545E-01 rms(broyden)= 0.85500E-01
rms(prec ) = 0.96144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5008
2.5210 1.0378 1.0378 1.4065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.17269097
-Hartree energ DENC = -78008.51808176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02999390
PAW double counting = 83525.27222163 -83128.95145364
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.85469213
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12055419 eV
energy without entropy = -847.13215004 energy(sigma->0) = -847.12441948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6564699E-02 (-0.7207158E-02)
number of electron 559.9999891 magnetization
augmentation part 41.6622344 magnetization
Broyden mixing:
rms(total) = 0.59270E-01 rms(broyden)= 0.59241E-01
rms(prec ) = 0.67508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3848
2.5542 1.6654 1.0273 1.0273 0.6500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.17269097
-Hartree energ DENC = -78031.41946274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58392281
PAW double counting = 83087.55475281 -82691.19799615
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.54979344
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12711889 eV
energy without entropy = -847.13871474 energy(sigma->0) = -847.13098418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.5214619E-04 (-0.6673469E-03)
number of electron 559.9999891 magnetization
augmentation part 41.6758846 magnetization
Broyden mixing:
rms(total) = 0.33569E-01 rms(broyden)= 0.33566E-01
rms(prec ) = 0.42432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4738
2.5018 2.2495 1.0331 1.0331 1.0128 1.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.17269097
-Hartree energ DENC = -78041.91762953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68652923
PAW double counting = 82876.18778753 -82479.74951435
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5334.23569743
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12706675 eV
energy without entropy = -847.13866260 energy(sigma->0) = -847.13093203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.1510948E-02 (-0.7011562E-03)
number of electron 559.9999891 magnetization
augmentation part 41.6762025 magnetization
Broyden mixing:
rms(total) = 0.11829E-01 rms(broyden)= 0.11817E-01
rms(prec ) = 0.20921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5029
2.9537 2.5218 1.1467 1.1467 0.8998 0.9257 0.9257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.17269097
-Hartree energ DENC = -78058.56863340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82637700
PAW double counting = 82556.00706553 -82159.50330748
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5317.79153715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12857770 eV
energy without entropy = -847.14017354 energy(sigma->0) = -847.13244298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3640940E-02 (-0.4415541E-03)
number of electron 559.9999891 magnetization
augmentation part 41.6814769 magnetization
Broyden mixing:
rms(total) = 0.13524E-01 rms(broyden)= 0.13519E-01
rms(prec ) = 0.17643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5042
3.1281 2.5414 1.1436 1.1436 1.1471 1.1471 0.8912 0.8912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.17269097
-Hartree energ DENC = -78071.00237162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89561993
PAW double counting = 82456.86786513 -82060.31486872
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5305.47992117
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13221864 eV
energy without entropy = -847.14381448 energy(sigma->0) = -847.13608392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4284713E-02 (-0.2914001E-03)
number of electron 559.9999891 magnetization
augmentation part 41.6810136 magnetization
Broyden mixing:
rms(total) = 0.93724E-02 rms(broyden)= 0.93639E-02
rms(prec ) = 0.12216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5953
3.4984 2.4591 2.1602 1.1341 1.1341 0.8995 1.0366 1.0178 1.0178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.17269097
-Hartree energ DENC = -78078.24105365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92056274
PAW double counting = 82507.80320888 -82111.24961330
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.27106582
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13650335 eV
energy without entropy = -847.14809920 energy(sigma->0) = -847.14036863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4858833E-02 (-0.1180579E-03)
number of electron 559.9999891 magnetization
augmentation part 41.6787715 magnetization
Broyden mixing:
rms(total) = 0.34587E-02 rms(broyden)= 0.34524E-02
rms(prec ) = 0.53429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7111
4.8172 2.7672 2.4891 1.0826 1.0826 1.0808 1.0808 0.9142 0.9142 0.8823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.17269097
-Hartree energ DENC = -78086.43072990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95481246
PAW double counting = 82602.23264905 -82205.68715781
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5290.11239377
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14136218 eV
energy without entropy = -847.15295803 energy(sigma->0) = -847.14522746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2338402E-02 (-0.4155989E-04)
number of electron 559.9999891 magnetization
augmentation part 41.6775602 magnetization
Broyden mixing:
rms(total) = 0.36461E-02 rms(broyden)= 0.36448E-02
rms(prec ) = 0.43211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7168
5.3388 2.8255 2.4702 1.0319 1.0319 1.2213 1.0206 1.0206 1.1036 0.9605
0.8598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.17269097
-Hartree energ DENC = -78090.59140137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95891216
PAW double counting = 82621.56502622 -82225.02368414
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.95401126
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14370058 eV
energy without entropy = -847.15529643 energy(sigma->0) = -847.14756587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1086017E-02 (-0.1970273E-04)
number of electron 559.9999891 magnetization
augmentation part 41.6776919 magnetization
Broyden mixing:
rms(total) = 0.24894E-02 rms(broyden)= 0.24878E-02
rms(prec ) = 0.29609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7236
5.6476 2.8196 2.4539 1.2887 1.2887 1.3480 0.9971 0.9971 1.0541 1.0541
0.8669 0.8669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.17269097
-Hartree energ DENC = -78091.70294517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95372394
PAW double counting = 82605.43823035 -82208.89754056
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.83771297
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14478660 eV
energy without entropy = -847.15638245 energy(sigma->0) = -847.14865188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) :-0.7273736E-03 (-0.2959150E-05)
number of electron 559.9999891 magnetization
augmentation part 41.6779699 magnetization
Broyden mixing:
rms(total) = 0.13192E-02 rms(broyden)= 0.13189E-02
rms(prec ) = 0.16934E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8628
6.8345 3.2070 2.5132 2.4810 0.9711 0.9711 1.1761 1.1761 0.8711 1.0288
1.0288 0.9784 0.9784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.17269097
-Hartree energ DENC = -78092.38527645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95039926
PAW double counting = 82594.69129053 -82198.15106111
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.15232401
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14551397 eV
energy without entropy = -847.15710982 energy(sigma->0) = -847.14937926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5404831E-03 (-0.3846155E-05)
number of electron 559.9999891 magnetization
augmentation part 41.6782880 magnetization
Broyden mixing:
rms(total) = 0.68685E-03 rms(broyden)= 0.68612E-03
rms(prec ) = 0.84581E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8588
7.0708 3.4220 2.6187 2.4861 0.9904 0.9904 1.2309 1.2309 1.0266 1.0266
0.8732 0.8732 1.0915 1.0915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.17269097
-Hartree energ DENC = -78093.08552980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94797443
PAW double counting = 82588.76914364 -82192.22967303
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.44942750
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14605446 eV
energy without entropy = -847.15765031 energy(sigma->0) = -847.14991974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.1059609E-03 (-0.3004735E-05)
number of electron 559.9999891 magnetization
augmentation part 41.6780045 magnetization
Broyden mixing:
rms(total) = 0.65172E-03 rms(broyden)= 0.65065E-03
rms(prec ) = 0.72870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8222
7.3307 3.5636 2.8167 2.4783 1.2536 1.2536 0.9851 0.9851 1.1773 1.0765
0.9030 0.9030 0.9902 0.8084 0.8084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.17269097
-Hartree energ DENC = -78093.24623788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95077517
PAW double counting = 82589.81828199 -82193.27870571
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.29173179
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14616042 eV
energy without entropy = -847.15775627 energy(sigma->0) = -847.15002570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3574416E-04 (-0.3471565E-06)
number of electron 559.9999891 magnetization
augmentation part 41.6781616 magnetization
Broyden mixing:
rms(total) = 0.57435E-03 rms(broyden)= 0.57431E-03
rms(prec ) = 0.62185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8271
7.3768 3.7616 2.8213 2.4512 1.7197 1.2256 1.2256 1.0548 1.0548 0.8626
0.8935 0.8935 0.9669 0.9669 0.9794 0.9794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.17269097
-Hartree energ DENC = -78093.30266886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95046156
PAW double counting = 82589.21133390 -82192.67063433
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.23614623
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14619616 eV
energy without entropy = -847.15779201 energy(sigma->0) = -847.15006144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1980439E-04 (-0.2032229E-06)
number of electron 559.9999891 magnetization
augmentation part 41.6781970 magnetization
Broyden mixing:
rms(total) = 0.26227E-03 rms(broyden)= 0.26217E-03
rms(prec ) = 0.29737E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9077
7.8152 4.7013 2.9439 2.4955 2.2469 0.9955 0.9955 1.2219 1.2219 0.9795
0.9795 1.0718 0.8633 0.8633 0.9951 1.0202 1.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.17269097
-Hartree energ DENC = -78093.34980666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95105308
PAW double counting = 82591.52641558 -82194.98518521
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.19015055
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14621597 eV
energy without entropy = -847.15781182 energy(sigma->0) = -847.15008125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8106930E-05 (-0.1601774E-06)
number of electron 559.9999891 magnetization
augmentation part 41.6781970 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.17269097
-Hartree energ DENC = -78093.41680374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95179545
PAW double counting = 82592.03782627 -82195.49637293
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.12412694
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14622407 eV
energy without entropy = -847.15781992 energy(sigma->0) = -847.15008936
--------------------------------------------------------------------------------------------------------
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 -90.3353 2 -90.3129 3 -90.2593 4 -89.9529 5 -90.0731
6 -90.2256 7 -90.4388 8 -90.1808 9 -90.2486 10 -90.2282
11 -89.9241 12 -90.4654 13 -90.2123 14 -90.3820 15 -90.4771
16 -90.2948 17 -91.2228 18 -89.9684 19 -90.4257 20 -90.1972
21 -90.5007 22 -90.2579 23 -90.1788 24 -90.6750 25 -89.9461
26 -90.6144 27 -90.1904 28 -91.2077 29 -90.8005 30 -90.7039
31 -90.5093 32 -75.4369 33 -76.3668 34 -76.1602 35 -76.0209
36 -76.4514 37 -76.1418 38 -76.1496 39 -75.9700 40 -76.0634
41 -76.2670 42 -76.0714 43 -75.7232 44 -76.2137 45 -76.3351
46 -76.2162 47 -76.7895 48 -75.4659 49 -75.9763 50 -76.1081
51 -76.2209 52 -76.4164 53 -76.1933 54 -76.1678 55 -76.2226
56 -76.0501 57 -76.3715 58 -76.0507 59 -76.3706 60 -76.1254
61 -76.0753 62 -76.5104 63 -75.4677 64 -76.5395 65 -76.1424
66 -76.9723 67 -76.5060 68 -76.4525 69 -76.1236 70 -76.6364
71 -76.0738 72 -76.3888 73 -76.0588 74 -76.5742 75 -76.2907
76 -76.8142 77 -76.3064 78 -76.4140 79 -75.4939 80 -76.1298
81 -76.0938 82 -76.5358 83 -76.4867 84 -76.2654 85 -76.1689
86 -76.9968 87 -76.0486 88 -76.5534 89 -76.0405 90 -76.5214
91 -76.1903 92 -76.3046 93 -76.2002 94 -76.3666 95 -76.6195
96 -76.6029 97 -76.3197 98 -76.4086 99 -76.0548 100 -76.4392
101 -74.5402 102 -38.9247 103 -40.6592 104 -38.9599 105 -40.6087
106 -38.9407 107 -40.7104 108 -38.9691 109 -40.6876 110 -40.5081
111 -40.3322 112 -40.5744 113 -40.2980 114 -40.1490 115 -40.6752
116 -38.4975 117 -38.5823
E-fermi : -1.0864 XC(G=0): -6.1445 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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254 -3.2050 2.00000
255 -3.1899 2.00000
256 -3.1688 2.00000
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258 -3.1244 2.00000
259 -3.0989 2.00000
260 -3.0885 2.00000
261 -3.0768 2.00000
262 -3.0634 2.00000
263 -3.0382 2.00000
264 -3.0125 2.00000
265 -3.0027 2.00000
266 -2.9753 2.00000
267 -2.9723 2.00000
268 -2.9487 2.00000
269 -2.8820 2.00000
270 -2.8524 2.00000
271 -2.8162 2.00000
272 -2.7552 2.00000
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274 -2.6996 2.00000
275 -2.6629 2.00000
276 -2.5601 2.00000
277 -2.5029 2.00000
278 -2.4674 2.00000
279 -2.4248 2.00000
280 -1.2548 1.99991
281 2.5414 -0.00000
282 3.1345 -0.00000
283 3.6265 -0.00000
284 4.0442 -0.00000
285 4.3643 0.00000
286 4.4686 0.00000
287 4.5003 0.00000
288 4.5635 0.00000
289 4.6222 0.00000
290 4.8318 0.00000
291 4.8389 0.00000
292 5.1414 0.00000
293 5.1526 0.00000
294 5.1825 0.00000
295 5.2338 0.00000
296 5.2796 0.00000
297 5.3566 0.00000
298 5.3855 0.00000
299 5.4584 0.00000
300 5.4883 0.00000
301 5.5971 0.00000
302 5.6326 0.00000
303 5.7143 0.00000
304 5.7263 0.00000
305 5.8509 0.00000
306 5.9068 0.00000
307 5.9982 0.00000
308 6.0143 0.00000
309 6.0802 0.00000
310 6.1350 0.00000
311 6.1893 0.00000
312 6.2151 0.00000
313 6.2406 0.00000
314 6.2652 0.00000
315 6.3248 0.00000
316 6.3460 0.00000
317 6.3581 0.00000
318 6.4053 0.00000
319 6.4531 0.00000
320 6.5053 0.00000
321 6.5472 0.00000
322 6.5594 0.00000
323 6.5806 0.00000
324 6.5951 0.00000
325 6.6224 0.00000
326 6.6523 0.00000
327 6.6689 0.00000
328 6.7350 0.00000
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331 6.8134 0.00000
332 6.8330 0.00000
333 6.8472 0.00000
334 6.8750 0.00000
335 6.8848 0.00000
336 6.9270 0.00000
337 6.9782 0.00000
338 7.0127 0.00000
339 7.0314 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9717 2.00000
3 -21.8208 2.00000
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5 -21.7110 2.00000
6 -21.6219 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 26.811 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.811 37.419 -0.003 -0.000 -0.002 -0.006 -0.000 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.354 -7.076 0.198 0.019 0.074 -0.081 -0.009 -0.033
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0.074 -0.041 -0.119 0.023 5.974 0.046 -0.010 -1.964
-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 57840.31136 57747.00085-69413.32805 -92.28203 458.81448 -187.15000
Hartree 67762.47207 67439.74506-57108.68038 -5.77551 480.90644 -126.08769
E(xc) -2611.08761 -2609.62880 -2611.21931 0.58496 -0.12562 -0.39244
Local ************************118618.40864 103.23339 -959.10818 282.79799
n-local -799.86699 -794.94218 -780.89602 -10.89676 -4.24776 0.18601
augment 335.27493 332.07053 329.70944 0.92158 1.61055 1.89221
Kinetic 10531.06644 10479.17152 10442.06491 11.75605 24.26262 26.74120
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.1643508 -24.2481223 -40.3435751 7.5416900 2.1125301 -2.0127295
in kB -12.3624801 -17.4645073 -29.0571225 5.4318392 1.5215321 -1.4496516
external PRESSURE = -19.6280366 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
-----------------------------------------------------------------------------------------------
0.485E+01 0.113E+02 0.739E+02 -.435E+01 -.104E+02 -.738E+02 -.464E+00 -.779E+00 -.201E-01 -.364E-04 -.118E-03 -.221E-03
0.235E+01 0.785E+01 0.232E+03 -.251E+01 -.764E+01 -.232E+03 0.806E-01 -.258E+00 -.298E+00 -.569E-05 -.470E-04 0.192E-03
0.450E+02 0.565E+02 -.459E+03 -.449E+02 -.576E+02 0.459E+03 -.498E-01 0.112E+01 0.396E+00 0.409E-04 -.272E-03 0.416E-03
0.245E+01 -.906E+01 0.508E+03 -.278E+01 0.117E+02 -.510E+03 0.324E+00 -.271E+01 0.147E+01 0.541E-04 -.253E-04 0.119E-03
0.182E+02 -.373E-01 -.767E+02 -.153E+02 0.146E+01 0.773E+02 -.293E+01 -.871E+00 -.123E+01 -.974E-04 -.635E-04 -.439E-03
0.815E+01 0.290E+00 0.376E+03 -.798E+01 -.103E+00 -.376E+03 -.185E+00 -.169E+00 0.295E+00 -.485E-04 -.508E-04 0.386E-03
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.542E-05 -.351E-04 -.299E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.220E+03 -.327E+01 -.211E+01 0.739E+01 0.315E-05 -.571E-04 -.349E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.220E-04 -.134E-04 -.375E-05
-.419E+02 -.147E+02 0.212E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.516E-05 0.667E-04 -.125E-03
-.355E+02 0.357E+02 -.267E+02 0.415E+02 -.384E+02 0.224E+02 -.595E+01 0.263E+01 0.431E+01 -.509E-06 -.530E-04 0.715E-05
0.446E+02 0.548E+02 -.980E+02 -.504E+02 -.594E+02 0.948E+02 0.580E+01 0.465E+01 0.323E+01 -.186E-04 -.109E-03 0.614E-04
0.448E+02 -.779E+02 -.146E+03 -.496E+02 0.847E+02 0.146E+03 0.475E+01 -.681E+01 0.451E+00 -.907E-04 -.184E-04 0.142E-03
-.246E+02 0.752E+02 -.164E+03 0.271E+02 -.830E+02 0.165E+03 -.243E+01 0.779E+01 -.574E+00 0.462E-04 -.429E-04 0.270E-03
0.329E+02 0.175E+01 -.203E+03 -.369E+02 -.471E+01 0.209E+03 0.405E+01 0.298E+01 -.659E+01 -.322E-05 0.428E-04 0.363E-03
-.891E+02 0.773E+01 -.165E+03 0.972E+02 -.841E+01 0.167E+03 -.803E+01 0.717E+00 -.200E+01 -.345E-04 0.688E-04 0.147E-03
-.558E+02 0.203E+02 -.131E+03 0.631E+02 -.239E+02 0.132E+03 -.732E+01 0.363E+01 -.104E+01 -.167E-03 0.798E-04 0.126E-03
0.319E+02 -.228E+02 -.592E+02 -.333E+02 0.228E+02 0.512E+02 0.125E+01 0.112E+00 0.810E+01 -.778E-04 0.729E-04 0.295E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.224E+02 0.994E+02 -.171E-12 0.959E-13 -.533E-12 0.138E+03 0.224E+02 -.994E+02 -.589E-03 0.718E-03 0.250E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.035433 0.104419 0.033594
3.64319 1.18663 7.19093 -0.077719 -0.052458 -0.092288
2.93010 0.85453 14.24380 0.004536 -0.026063 0.005902
0.98016 3.85214 3.50165 -0.002380 -0.023946 -0.039515
0.91191 3.70066 10.83196 -0.069484 0.549369 -0.618667
3.42637 3.59238 5.35134 -0.006059 0.017102 -0.092871
3.36369 3.35753 12.55616 -0.036606 -0.005238 0.041611
1.25716 6.12920 8.94385 -0.109758 -0.201203 0.242823
3.70061 6.06168 7.17946 -0.046990 -0.001822 0.036530
3.26601 5.74003 14.49845 -0.042784 -0.011841 -0.030347
1.10768 8.70983 3.42919 -0.002143 -0.007067 -0.050570
0.86185 8.51466 10.85531 0.461729 -0.362382 -0.023930
3.50580 8.47334 5.34819 -0.026390 -0.030205 -0.096070
3.38449 8.15494 12.63634 -0.021979 0.020460 0.018710
6.08976 1.66641 9.05526 0.031230 -0.047512 -0.241991
8.47391 0.94253 7.21552 0.069511 -0.039769 -0.128422
7.94213 1.18834 14.44858 -0.019821 -0.002155 0.011619
5.81565 3.57445 3.47499 0.049715 -0.007443 -0.024035
5.84833 4.11701 10.79491 -0.242915 0.871943 -0.186788
8.25403 3.36542 5.37144 0.012375 0.066474 -0.099511
8.18153 3.44923 12.55679 -0.005738 0.007374 -0.011899
6.16166 6.59339 9.01815 -0.053811 -0.089336 0.092073
8.53625 5.87040 7.14229 0.070289 0.022628 0.014980
7.99921 6.37218 15.20351 -0.008813 -0.021177 -0.003421
5.88685 8.45173 3.45303 0.040991 0.001556 -0.011874
5.75108 8.99104 10.84739 0.398975 -0.656721 0.586394
8.35242 8.26439 5.29994 0.009466 0.009874 -0.122920
8.21439 8.34820 12.75241 0.004051 -0.068015 0.026248
9.42007 3.76253 15.25210 -0.008100 0.022036 0.020132
5.29509 2.07463 15.15747 0.004905 0.014562 -0.006594
5.57300 4.97732 16.20712 0.060739 0.020590 0.016715
0.69799 0.14651 2.41642 -0.012630 -0.017200 0.024508
0.79461 0.27824 10.26788 -0.083574 -0.046812 0.050166
2.93808 2.34424 6.28344 0.006616 0.002901 0.042100
2.89303 1.81011 12.91503 -0.022023 0.027259 -0.013988
1.50512 2.61629 2.51596 0.002390 0.039148 0.014862
1.52236 2.69321 9.71735 -0.027492 -0.182226 -0.069672
4.07524 4.76882 6.27120 0.022302 -0.069338 -0.004400
3.50923 4.24360 13.92724 0.046694 -0.061698 -0.019066
4.53334 3.00847 4.30796 0.030882 -0.021794 0.015804
4.37021 3.65170 11.25589 -0.451358 -0.657067 1.103886
2.17067 4.24195 4.54961 -0.035958 0.019619 0.024128
1.94031 3.97172 12.02084 0.035406 0.009207 0.014084
2.60550 0.68284 8.34240 0.017351 -0.005914 -0.004018
1.45874 0.68011 14.91976 0.003897 -0.002084 0.019256
0.13701 1.40821 7.86991 -0.029471 0.021831 -0.008149
8.72781 2.24990 15.43645 0.027634 -0.013065 -0.005680
0.49536 5.06854 2.56549 -0.006095 -0.018761 0.027648
0.69133 5.13438 10.09884 -0.299226 0.172528 -0.494609
3.00486 7.23003 6.27931 -0.011788 0.049522 -0.004651
3.76490 6.71338 13.27766 -0.022289 0.001621 -0.055728
1.61609 7.42942 2.49391 0.004070 0.005792 0.026771
1.40408 7.58213 9.65039 -0.059247 0.130046 -0.039171
4.11017 9.66701 6.28089 0.020567 -0.020089 0.031206
3.66144 9.20885 13.84155 -0.008440 0.023453 0.001259
4.64460 7.88531 4.34328 0.011413 0.004083 0.037643
4.28641 8.47814 11.32577 0.183256 -0.062277 -0.026275
2.27596 9.10900 4.49739 -0.010705 0.024947 0.039823
1.83192 8.34838 12.16396 -0.009799 0.051114 -0.002732
2.70045 5.62431 8.39224 0.071531 0.016651 -0.070822
0.28041 6.25708 7.65577 -0.020406 0.059684 -0.086002
8.98663 5.21691 15.92745 -0.029232 -0.025553 -0.008397
5.43753 9.62382 2.44379 0.011190 -0.012461 0.017516
5.60880 0.78033 10.33861 0.069109 -0.060493 0.261428
7.96584 1.89758 6.00423 -0.025147 0.020016 0.047744
7.66039 1.96945 13.03420 -0.001724 -0.003348 0.002468
6.33914 2.30596 2.53196 -0.011581 0.025398 0.010509
6.42018 3.16217 9.60558 0.083970 -0.052468 0.209817
8.56655 4.33340 6.63840 -0.012834 -0.088934 -0.029355
9.02653 4.17192 13.72112 0.014856 -0.002895 -0.013881
9.50238 3.20729 4.35038 0.047767 -0.033777 0.007869
9.22310 3.17975 11.40751 1.104018 -0.322802 -1.757455
6.98005 3.94776 4.55312 -0.040701 0.011354 0.019175
6.88460 4.24558 12.04943 0.001344 -0.009221 -0.002211
7.39455 0.94838 8.42524 -0.095373 0.025899 0.090801
6.50927 0.93387 15.22158 -0.002250 0.015800 -0.018598
4.95317 1.81032 7.91203 0.081466 0.016471 0.099828
3.82557 1.47201 15.48505 -0.005085 0.011025 -0.030106
5.40081 4.76328 2.47208 -0.006908 -0.004137 -0.004405
5.72889 5.64051 10.25825 -0.200249 0.057929 -0.330367
8.05086 6.77733 5.88571 -0.034364 0.039793 0.009805
8.24947 7.00328 13.69466 0.011106 0.026651 -0.009894
6.37924 7.16884 2.51406 0.011133 0.018981 0.018337
6.31915 8.09314 9.62248 -0.010902 0.133623 -0.037192
8.66875 9.20291 6.59193 0.011598 -0.017669 0.028527
8.65863 9.54250 13.90086 -0.001934 0.010977 -0.009112
9.59971 8.13111 4.27945 0.059279 -0.027732 0.025620
9.12757 8.07245 11.38136 -0.594977 0.532584 1.476488
7.08244 8.86113 4.48485 -0.049255 0.038180 0.005853
6.76114 8.82688 12.16151 0.012827 0.007164 0.015075
7.56425 6.05952 8.42406 -0.028565 -0.005413 0.004291
6.57588 5.58336 15.06827 -0.024660 0.014236 -0.021417
5.06937 6.63853 7.82524 0.015906 0.022902 -0.038094
4.13916 5.70405 15.90637 0.018374 0.026641 0.007198
5.58745 3.33921 16.12385 0.010187 0.035922 -0.036931
5.24432 2.51652 13.56409 -0.027584 -0.033617 0.005707
8.04795 7.53838 16.35043 -0.031108 -0.020169 -0.019177
1.19947 3.55911 15.76941 0.006623 0.009942 0.004658
1.77933 6.30169 14.86174 -0.018945 -0.041525 -0.018634
6.04311 5.36021 17.73088 0.005338 0.003541 -0.036630
3.74487 6.61752 18.67963 -0.198705 0.128914 0.147347
1.00570 1.09031 2.51267 0.003391 -0.016348 -0.014511
1.94674 2.90037 1.69924 0.007591 -0.015639 -0.006673
0.93543 5.96285 2.56643 0.010633 0.011706 -0.012906
2.04724 7.67811 1.65985 0.000435 -0.016887 0.000216
5.77267 0.81621 2.53088 0.002886 -0.015662 -0.028878
6.71537 2.57148 1.67677 0.000216 -0.012457 0.002005
5.77530 5.68547 2.53725 0.013376 0.018669 -0.012208
6.76885 7.42156 1.66092 0.003745 -0.019569 0.002946
6.00567 2.17695 13.04204 0.004037 -0.012236 -0.039542
0.77166 0.11958 14.50687 0.018191 0.001811 -0.000189
7.48373 8.32460 16.26597 -0.011548 -0.041102 -0.030311
1.46921 2.62011 15.82414 0.023298 -0.026517 0.007190
1.32398 5.93433 15.64015 0.044279 0.011022 0.067252
6.98825 5.26333 17.93644 -0.022452 0.037435 0.044881
4.61267 6.18345 18.78031 0.003976 0.037088 0.017166
3.61897 6.59281 17.71257 -0.072026 0.031841 0.075556
-----------------------------------------------------------------------------------
total drift: 0.063263 0.087771 0.025591
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1462240725 eV
energy without entropy= -847.1578199219 energy(sigma->0) = -847.15008936
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.502 2.118
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.530 2.153
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.472 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.970 0.493 2.087
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 0.982 0.513 2.117
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.032 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 0.943 0.468 2.030
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.602 0.903 0.442 1.947
29 0.624 0.960 0.477 2.061
30 0.628 0.976 0.492 2.096
31 0.626 0.972 0.492 2.090
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.002 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
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 4.220
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 2.988 0.006 4.228
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 4.237
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 2.991 0.005 4.228
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 2.994 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.219
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 2.976 0.005 4.210
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 2.962 0.006 4.207
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.241 2.982 0.007 4.230
93 1.231 3.007 0.005 4.242
94 1.238 2.973 0.006 4.218
95 1.233 2.990 0.005 4.229
96 1.244 2.986 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.960 0.011 4.215
99 1.243 2.962 0.011 4.216
100 1.240 2.966 0.010 4.216
101 1.249 2.938 0.015 4.202
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 0.151 0.006 0.000 0.157
115 0.151 0.006 0.000 0.158
116 0.155 0.006 0.000 0.161
117 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 108.14 239.34 16.13 363.61
total amount of memory used by VASP MPI-rank0 426144. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12078. 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): 1038.273
User time (sec): 849.209
System time (sec): 189.063
Elapsed time (sec): 1039.458
Maximum memory used (kb): 944228.
Average memory used (kb): N/A
Minor page faults: 281793
Major page faults: 0
Voluntary context switches: 22098