iterations/neb0_image02_iter76_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 01:13:30
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 1.59 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 1.63 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 0.840 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 1.63 100 1.64 94 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 1.59 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 1.63
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- 17 1.64 21 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- 31 1.63 24 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 0.574 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 0.773 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 0.635- 114 0.97 10 1.63
100 0.620 0.551 0.757- 115 0.97 31 1.64
101 0.384 0.679 0.797- 117 0.97 116 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 0.541 0.766- 100 0.97
116 0.474 0.635 0.802- 101 0.98
117 0.372 0.676 0.756- 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
0.300592790 0.087734360 0.607957140
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345205160 0.344563430 0.535942560
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.335255190 0.589071560 0.618806470
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347318500 0.836817440 0.539376180
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.815101600 0.121977490 0.616719760
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839651780 0.354032800 0.535981770
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.821069700 0.653804060 0.648868010
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.843018120 0.856778580 0.544312690
0.966834840 0.386106450 0.651024540
0.543385910 0.212820200 0.646914980
0.572343830 0.510766920 0.691658530
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.296684420 0.185743620 0.551233160
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360152830 0.435426600 0.594437440
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199113670 0.407657830 0.513090520
0.267386660 0.070075480 0.356091680
0.149611870 0.069802810 0.636824710
0.014060210 0.144516440 0.335923740
0.895672000 0.230925840 0.658917950
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.386392080 0.689004980 0.566732440
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.375664530 0.945083470 0.590800130
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187949160 0.856597390 0.519212190
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.922283120 0.535336800 0.679879120
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.786169430 0.202204380 0.556382540
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.926488900 0.428165840 0.585664760
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706524440 0.435707130 0.514321540
0.758857240 0.097326340 0.359627710
0.668004790 0.095759230 0.649696410
0.508313220 0.185781620 0.337721450
0.392580450 0.151169450 0.660932000
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.846852710 0.718714550 0.584535700
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.888661640 0.979359360 0.593339150
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693863160 0.905841500 0.519109140
0.776272950 0.621851440 0.359577360
0.674992680 0.572704000 0.642945100
0.520238550 0.681272050 0.334016810
0.424829950 0.585422910 0.678857650
0.573622210 0.342700000 0.688103370
0.538057710 0.257918500 0.578881810
0.825756130 0.773393560 0.697906980
0.123190900 0.365176100 0.673071950
0.182853880 0.646697960 0.634505080
0.619920770 0.550768690 0.756604630
0.384359580 0.679000140 0.797496160
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
0.616317780 0.223321050 0.556615000
0.079106410 0.012267000 0.619202290
0.767996470 0.854172490 0.694264320
0.150836560 0.268812070 0.675419890
0.136484300 0.608991600 0.667813390
0.716743510 0.540593760 0.765529630
0.473798600 0.634845750 0.801825910
0.371788990 0.676051490 0.756314790
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
0.30059279 0.08773436 0.60795714
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34520516 0.34456343 0.53594256
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33525519 0.58907156 0.61880647
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34731850 0.83681744 0.53937618
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81510160 0.12197749 0.61671976
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83965178 0.35403280 0.53598177
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.82106970 0.65380406 0.64886801
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84301812 0.85677858 0.54431269
0.96683484 0.38610645 0.65102454
0.54338591 0.21282020 0.64691498
0.57234383 0.51076692 0.69165853
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29668442 0.18574362 0.55123316
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36015283 0.43542660 0.59443744
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19911367 0.40765783 0.51309052
0.26738666 0.07007548 0.35609168
0.14961187 0.06980281 0.63682471
0.01406021 0.14451644 0.33592374
0.89567200 0.23092584 0.65891795
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38639208 0.68900498 0.56673244
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37566453 0.94508347 0.59080013
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18794916 0.85659739 0.51921219
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92228312 0.53533680 0.67987912
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78616943 0.20220438 0.55638254
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92648890 0.42816584 0.58566476
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70652444 0.43570713 0.51432154
0.75885724 0.09732634 0.35962771
0.66800479 0.09575923 0.64969641
0.50831322 0.18578162 0.33772145
0.39258045 0.15116945 0.66093200
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84685271 0.71871455 0.58453570
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88866164 0.97935936 0.59333915
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69386316 0.90584150 0.51910914
0.77627295 0.62185144 0.35957736
0.67499268 0.57270400 0.64294510
0.52023855 0.68127205 0.33401681
0.42482995 0.58542291 0.67885765
0.57362221 0.34270000 0.68810337
0.53805771 0.25791850 0.57888181
0.82575613 0.77339356 0.69790698
0.12319090 0.36517610 0.67307195
0.18285388 0.64669796 0.63450508
0.61992077 0.55076869 0.75660463
0.38435958 0.67900014 0.79749616
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
0.61631778 0.22332105 0.55661500
0.07910641 0.01226700 0.61920229
0.76799647 0.85417249 0.69426432
0.15083656 0.26881207 0.67541989
0.13648430 0.60899160 0.66781339
0.71674351 0.54059376 0.76552963
0.47379860 0.63484575 0.80182591
0.37178899 0.67605149 0.75631479
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.92907234 0.85491168 14.24302533
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36378954 3.35753632 12.55589079
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26683385 5.74010178 14.49719996
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38438261 8.15421692 12.63633254
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.94261082 1.18858770 14.44831319
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.18183563 3.44980889 12.55680939
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
8.00076590 6.37087598 15.20147210
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.21463833 8.34872465 12.75198352
9.42114807 3.76234480 15.25199460
5.29492619 2.07378813 15.15571714
5.57710143 4.97707631 16.20395471
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.89098793 1.80994527 12.91411408
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50944442 4.24293613 13.92629012
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94022732 3.97234835 12.02052051
2.60550118 0.68283790 8.34240193
1.45786594 0.68018092 14.91932552
0.13700719 1.40821444 7.86991389
8.72771458 2.25021528 15.43691888
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76512807 6.71388501 13.27722625
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.66059539 9.20919576 13.84107639
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83143676 8.34695908 12.16393704
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98702185 5.21649309 15.92799046
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.66068650 1.97034418 13.03475210
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.02800432 4.17218496 13.72076658
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88460023 4.24566970 12.04936046
7.39454778 0.94837900 8.42524291
6.50925244 0.93310858 15.22087959
4.95316668 1.81031556 7.91203006
3.82542953 1.47304350 15.48410340
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.25200380 7.00338456 13.69431533
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.65940339 9.54319100 13.90055974
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76122467 8.82680945 12.16152282
7.56425203 6.05951942 8.42406333
6.57734467 5.58061104 15.06271206
5.06937091 6.63853286 7.82523894
4.13967898 5.70454817 15.90405979
5.58955837 3.33937846 16.12066556
5.24300650 2.51324040 13.56185780
8.04643197 7.53619433 16.35034140
1.20041155 3.55839277 15.76851426
1.78178672 6.30163187 14.86498197
6.04070636 5.36686636 17.72549116
3.74532274 6.61639464 18.68348484
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
6.00559767 2.17611177 13.04019810
0.77083817 0.11953357 14.50647311
7.48360336 8.32333008 16.26500232
1.46979971 2.61939083 15.82352105
1.32994669 5.93420903 15.64531840
6.98417812 5.26771859 17.93458320
4.61684517 6.18614014 18.78492084
3.62283089 6.58766206 17.71870088
--------------------------------------------------------------------------------------------------------
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 426146. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12080. 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 1349
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) : 0.4234837E+04 (-0.2386631E+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 = 46191.99879492
-Hartree energ DENC = -76295.29761945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03905959
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01327403
eigenvalues EBANDS = -1934.97624284
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.83718265 eV
energy without entropy = 4234.82390862 energy(sigma->0) = 4234.83275797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4665146E+04 (-0.4563396E+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 = 46191.99879492
-Hartree energ DENC = -76295.29761945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03905959
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01407162
eigenvalues EBANDS = -6600.12291873
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.30869565 eV
energy without entropy = -430.32276727 energy(sigma->0) = -430.31338619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5130761E+03 (-0.5108699E+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 = 46191.99879492
-Hartree energ DENC = -76295.29761945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03905959
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01239717
eigenvalues EBANDS = -7113.19736251
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.38481388 eV
energy without entropy = -943.39721105 energy(sigma->0) = -943.38894627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221299E+02 (-0.1216729E+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 = 46191.99879492
-Hartree energ DENC = -76295.29761945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03905959
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01229463
eigenvalues EBANDS = -7125.41024881
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.59780271 eV
energy without entropy = -955.61009734 energy(sigma->0) = -955.60190092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4011909E+00 (-0.4006477E+00)
number of electron 559.9999867 magnetization
augmentation part 51.8857710 magnetization
Broyden mixing:
rms(total) = 0.81266E+01 rms(broyden)= 0.81210E+01
rms(prec ) = 0.84380E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.99879492
-Hartree energ DENC = -76295.29761945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03905959
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01226921
eigenvalues EBANDS = -7125.81141429
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.99899361 eV
energy without entropy = -956.01126282 energy(sigma->0) = -956.00308335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080218E+03 (-0.4704686E+02)
number of electron 559.9999891 magnetization
augmentation part 42.2475856 magnetization
Broyden mixing:
rms(total) = 0.37649E+01 rms(broyden)= 0.37626E+01
rms(prec ) = 0.37976E+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 = 46191.99879492
-Hartree energ DENC = -77598.97722050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.98386193
PAW double counting = 45928.42061043 -45531.78969784
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5774.34227406
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.97715831 eV
energy without entropy = -847.98875413 energy(sigma->0) = -847.98102359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4702575E+00 (-0.1440686E+01)
number of electron 559.9999891 magnetization
augmentation part 41.5672453 magnetization
Broyden mixing:
rms(total) = 0.14618E+01 rms(broyden)= 0.14615E+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 = 46191.99879492
-Hartree energ DENC = -77806.81812217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.16379331
PAW double counting = 65623.40028229 -65226.44751083
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5577.53290522
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.50690086 eV
energy without entropy = -847.51849670 energy(sigma->0) = -847.51076614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3376023E+00 (-0.9577764E-01)
number of electron 559.9999891 magnetization
augmentation part 41.7801103 magnetization
Broyden mixing:
rms(total) = 0.59276E+00 rms(broyden)= 0.59274E+00
rms(prec ) = 0.61004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
1.0867 1.0867 2.5014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.99879492
-Hartree energ DENC = -77903.08644883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.13692596
PAW double counting = 75683.92739407 -75287.03373485
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.84099668
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16929857 eV
energy without entropy = -847.18089441 energy(sigma->0) = -847.17316385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4722133E-01 (-0.4082208E-01)
number of electron 559.9999891 magnetization
augmentation part 41.7058342 magnetization
Broyden mixing:
rms(total) = 0.85540E-01 rms(broyden)= 0.85494E-01
rms(prec ) = 0.96157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
2.5209 1.0378 1.0378 1.4061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.99879492
-Hartree energ DENC = -78026.39337056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04559101
PAW double counting = 83532.48571372 -83136.16530957
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.82226359
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12207724 eV
energy without entropy = -847.13367309 energy(sigma->0) = -847.12594252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.6482093E-02 (-0.7190878E-02)
number of electron 559.9999891 magnetization
augmentation part 41.6623302 magnetization
Broyden mixing:
rms(total) = 0.59257E-01 rms(broyden)= 0.59227E-01
rms(prec ) = 0.67519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3849
2.5540 1.6664 1.0276 1.0276 0.6491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.99879492
-Hartree energ DENC = -78049.26363122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59731530
PAW double counting = 83092.52290625 -82696.16638535
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.54632606
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12855933 eV
energy without entropy = -847.14015518 energy(sigma->0) = -847.13242462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.8100927E-04 (-0.6685127E-03)
number of electron 559.9999891 magnetization
augmentation part 41.6759098 magnetization
Broyden mixing:
rms(total) = 0.33546E-01 rms(broyden)= 0.33542E-01
rms(prec ) = 0.42434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
2.5007 2.2521 1.0327 1.0327 1.0126 1.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.99879492
-Hartree energ DENC = -78059.80443540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70081562
PAW double counting = 82881.09693754 -82484.65884338
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5334.19051446
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12847832 eV
energy without entropy = -847.14007417 energy(sigma->0) = -847.13234361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.1472463E-02 (-0.7002941E-03)
number of electron 559.9999891 magnetization
augmentation part 41.6762612 magnetization
Broyden mixing:
rms(total) = 0.11835E-01 rms(broyden)= 0.11823E-01
rms(prec ) = 0.20942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5028
2.9536 2.5216 1.1468 1.1468 0.8987 0.9261 0.9261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.99879492
-Hartree energ DENC = -78076.47751856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84043227
PAW double counting = 82561.08833023 -82164.58460001
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5317.72415648
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12995079 eV
energy without entropy = -847.14154664 energy(sigma->0) = -847.13381607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3638589E-02 (-0.4428726E-03)
number of electron 559.9999891 magnetization
augmentation part 41.6815107 magnetization
Broyden mixing:
rms(total) = 0.13521E-01 rms(broyden)= 0.13515E-01
rms(prec ) = 0.17650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5044
3.1313 2.5413 1.1444 1.1444 1.1474 1.1474 0.8897 0.8897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.99879492
-Hartree energ DENC = -78088.92706229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90994705
PAW double counting = 82462.85243011 -82066.29963498
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5305.39683102
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13358938 eV
energy without entropy = -847.14518523 energy(sigma->0) = -847.13745466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4304374E-02 (-0.2918064E-03)
number of electron 559.9999891 magnetization
augmentation part 41.6810470 magnetization
Broyden mixing:
rms(total) = 0.93691E-02 rms(broyden)= 0.93606E-02
rms(prec ) = 0.12214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5951
3.4921 2.4555 2.1728 1.1335 1.1335 0.8985 1.0338 1.0181 1.0181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.99879492
-Hartree energ DENC = -78096.20109627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93504028
PAW double counting = 82513.66579440 -82117.11232039
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.15287352
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13789375 eV
energy without entropy = -847.14948960 energy(sigma->0) = -847.14175903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4858501E-02 (-0.1169914E-03)
number of electron 559.9999891 magnetization
augmentation part 41.6788201 magnetization
Broyden mixing:
rms(total) = 0.34421E-02 rms(broyden)= 0.34359E-02
rms(prec ) = 0.53365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7110
4.8197 2.7670 2.4891 1.0840 1.0840 1.0805 1.0805 0.9115 0.9115 0.8827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.99879492
-Hartree energ DENC = -78104.35635018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96868803
PAW double counting = 82608.65602920 -82212.11087236
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5290.02780869
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14275225 eV
energy without entropy = -847.15434810 energy(sigma->0) = -847.14661753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2344264E-02 (-0.4162124E-04)
number of electron 559.9999891 magnetization
augmentation part 41.6776032 magnetization
Broyden mixing:
rms(total) = 0.36415E-02 rms(broyden)= 0.36402E-02
rms(prec ) = 0.43188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7165
5.3382 2.8249 2.4705 1.0311 1.0311 1.2185 1.0216 1.0216 1.1056 0.9580
0.8601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.99879492
-Hartree energ DENC = -78108.53917183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97302830
PAW double counting = 82627.31448352 -82230.77338102
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.84761724
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14509652 eV
energy without entropy = -847.15669236 energy(sigma->0) = -847.14896180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1088623E-02 (-0.1953674E-04)
number of electron 559.9999891 magnetization
augmentation part 41.6777251 magnetization
Broyden mixing:
rms(total) = 0.24769E-02 rms(broyden)= 0.24753E-02
rms(prec ) = 0.29503E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7240
5.6524 2.8191 2.4554 1.2949 1.2949 1.3353 0.9989 0.9989 1.0552 1.0552
0.8638 0.8638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.99879492
-Hartree energ DENC = -78109.65230358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96789401
PAW double counting = 82611.33078170 -82214.79029713
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.72982191
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14618514 eV
energy without entropy = -847.15778099 energy(sigma->0) = -847.15005042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.7308126E-03 (-0.2968970E-05)
number of electron 559.9999891 magnetization
augmentation part 41.6780122 magnetization
Broyden mixing:
rms(total) = 0.13095E-02 rms(broyden)= 0.13092E-02
rms(prec ) = 0.16850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8632
6.8363 3.2076 2.5127 2.4844 0.9715 0.9715 1.1779 1.1779 0.8718 1.0249
1.0249 0.9800 0.9800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.99879492
-Hartree energ DENC = -78110.33733855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96453801
PAW double counting = 82600.66892215 -82204.12886608
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.04173324
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14691595 eV
energy without entropy = -847.15851180 energy(sigma->0) = -847.15078123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.5419716E-03 (-0.3793089E-05)
number of electron 559.9999891 magnetization
augmentation part 41.6783197 magnetization
Broyden mixing:
rms(total) = 0.68955E-03 rms(broyden)= 0.68885E-03
rms(prec ) = 0.84822E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8613
7.0773 3.4284 2.6194 2.4847 0.9916 0.9916 1.2395 1.2395 1.0282 1.0282
0.8717 0.8717 1.0931 1.0931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.99879492
-Hartree energ DENC = -78111.03587609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96212095
PAW double counting = 82594.65128408 -82198.11197331
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.34057531
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14745792 eV
energy without entropy = -847.15905377 energy(sigma->0) = -847.15132321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2607
total energy-change (2. order) :-0.1068204E-03 (-0.3022135E-05)
number of electron 559.9999891 magnetization
augmentation part 41.6780445 magnetization
Broyden mixing:
rms(total) = 0.64576E-03 rms(broyden)= 0.64469E-03
rms(prec ) = 0.72227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8234
7.3317 3.5698 2.8149 2.4783 1.2585 1.2585 0.9867 0.9867 1.1758 1.0812
0.9072 0.9072 0.9834 0.8054 0.8054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.99879492
-Hartree energ DENC = -78111.19870742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96490630
PAW double counting = 82595.78286110 -82199.24343653
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.18074996
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14756474 eV
energy without entropy = -847.15916059 energy(sigma->0) = -847.15143003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3491609E-04 (-0.3572897E-06)
number of electron 559.9999891 magnetization
augmentation part 41.6781979 magnetization
Broyden mixing:
rms(total) = 0.57477E-03 rms(broyden)= 0.57473E-03
rms(prec ) = 0.62196E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8264
7.3735 3.7585 2.8231 2.4527 1.6945 1.2341 1.2341 1.0542 1.0542 0.8626
0.8942 0.8942 0.9665 0.9665 0.9798 0.9798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.99879492
-Hartree energ DENC = -78111.25401390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96460997
PAW double counting = 82595.15731778 -82198.61679089
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.12628438
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14759966 eV
energy without entropy = -847.15919551 energy(sigma->0) = -847.15146494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1929611E-04 (-0.2005201E-06)
number of electron 559.9999891 magnetization
augmentation part 41.6782322 magnetization
Broyden mixing:
rms(total) = 0.26793E-03 rms(broyden)= 0.26783E-03
rms(prec ) = 0.30276E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9089
7.8214 4.7065 2.9440 2.4941 2.2428 0.9988 0.9988 1.2292 1.2292 0.9807
0.9807 0.8623 0.8623 1.0683 0.9958 1.0179 1.0179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.99879492
-Hartree energ DENC = -78111.30022208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96519487
PAW double counting = 82597.39086729 -82200.84982211
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.08119869
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14761896 eV
energy without entropy = -847.15921480 energy(sigma->0) = -847.15148424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8149473E-05 (-0.1612295E-06)
number of electron 559.9999891 magnetization
augmentation part 41.6782322 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.99879492
-Hartree energ DENC = -78111.36739903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96592179
PAW double counting = 82597.93269872 -82201.39142070
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.01498964
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14762710 eV
energy without entropy = -847.15922295 energy(sigma->0) = -847.15149239
--------------------------------------------------------------------------------------------------------
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 -90.3351 2 -90.3129 3 -90.2580 4 -89.9532 5 -90.0706
6 -90.2258 7 -90.4356 8 -90.1797 9 -90.2485 10 -90.2171
11 -89.9244 12 -90.4644 13 -90.2124 14 -90.3804 15 -90.4774
16 -90.2949 17 -91.2220 18 -89.9687 19 -90.4262 20 -90.1974
21 -90.5015 22 -90.2582 23 -90.1787 24 -90.6763 25 -89.9465
26 -90.6153 27 -90.1906 28 -91.2103 29 -90.7993 30 -90.7034
31 -90.5046 32 -75.4373 33 -76.3671 34 -76.1603 35 -76.0167
36 -76.4518 37 -76.1409 38 -76.1497 39 -75.9685 40 -76.0636
41 -76.2668 42 -76.0716 43 -75.7191 44 -76.2136 45 -76.3332
46 -76.2162 47 -76.7876 48 -75.4663 49 -75.9744 50 -76.1080
51 -76.2262 52 -76.4168 53 -76.1919 54 -76.1679 55 -76.2187
56 -76.0504 57 -76.3701 58 -76.0509 59 -76.3688 60 -76.1249
61 -76.0747 62 -76.5091 63 -75.4682 64 -76.5401 65 -76.1426
66 -76.9740 67 -76.5065 68 -76.4528 69 -76.1236 70 -76.6360
71 -76.0741 72 -76.3882 73 -76.0591 74 -76.5757 75 -76.2910
76 -76.8108 77 -76.3066 78 -76.4137 79 -75.4944 80 -76.1301
81 -76.0939 82 -76.5384 83 -76.4872 84 -76.2659 85 -76.1690
86 -76.9987 87 -76.0488 88 -76.5539 89 -76.0408 90 -76.5248
91 -76.1903 92 -76.3069 93 -76.2002 94 -76.3420 95 -76.6207
96 -76.6044 97 -76.3164 98 -76.4081 99 -76.0495 100 -76.4558
101 -74.5389 102 -38.9250 103 -40.6596 104 -38.9602 105 -40.6091
106 -38.9412 107 -40.7110 108 -38.9696 109 -40.6882 110 -40.5100
111 -40.3304 112 -40.5706 113 -40.2985 114 -40.1464 115 -40.6948
116 -38.4773 117 -38.6092
E-fermi : -1.0852 XC(G=0): -6.1444 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8965 2.00000
3 -21.8860 2.00000
4 -21.7621 2.00000
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160 -5.4076 2.00000
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203 -4.3606 2.00000
204 -4.3497 2.00000
205 -4.3292 2.00000
206 -4.3082 2.00000
207 -4.2947 2.00000
208 -4.2703 2.00000
209 -4.2577 2.00000
210 -4.2242 2.00000
211 -4.2039 2.00000
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215 -4.0844 2.00000
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244 -3.4394 2.00000
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249 -3.3169 2.00000
250 -3.2939 2.00000
251 -3.2680 2.00000
252 -3.2509 2.00000
253 -3.2357 2.00000
254 -3.2050 2.00000
255 -3.1890 2.00000
256 -3.1698 2.00000
257 -3.1450 2.00000
258 -3.1250 2.00000
259 -3.0992 2.00000
260 -3.0886 2.00000
261 -3.0784 2.00000
262 -3.0636 2.00000
263 -3.0383 2.00000
264 -3.0117 2.00000
265 -3.0017 2.00000
266 -2.9749 2.00000
267 -2.9733 2.00000
268 -2.9492 2.00000
269 -2.8819 2.00000
270 -2.8525 2.00000
271 -2.8158 2.00000
272 -2.7537 2.00000
273 -2.7250 2.00000
274 -2.6994 2.00000
275 -2.6626 2.00000
276 -2.5605 2.00000
277 -2.5032 2.00000
278 -2.4643 2.00000
279 -2.4252 2.00000
280 -1.2535 1.99990
281 2.5426 -0.00000
282 3.1342 -0.00000
283 3.6265 -0.00000
284 4.0463 -0.00000
285 4.3658 0.00000
286 4.4680 0.00000
287 4.4997 0.00000
288 4.5642 0.00000
289 4.6226 0.00000
290 4.8319 0.00000
291 4.8390 0.00000
292 5.1434 0.00000
293 5.1527 0.00000
294 5.1823 0.00000
295 5.2336 0.00000
296 5.2797 0.00000
297 5.3584 0.00000
298 5.3853 0.00000
299 5.4589 0.00000
300 5.4898 0.00000
301 5.5980 0.00000
302 5.6341 0.00000
303 5.7153 0.00000
304 5.7275 0.00000
305 5.8510 0.00000
306 5.9066 0.00000
307 5.9991 0.00000
308 6.0148 0.00000
309 6.0804 0.00000
310 6.1361 0.00000
311 6.1893 0.00000
312 6.2150 0.00000
313 6.2398 0.00000
314 6.2664 0.00000
315 6.3250 0.00000
316 6.3460 0.00000
317 6.3588 0.00000
318 6.4054 0.00000
319 6.4544 0.00000
320 6.5052 0.00000
321 6.5475 0.00000
322 6.5596 0.00000
323 6.5824 0.00000
324 6.5956 0.00000
325 6.6218 0.00000
326 6.6522 0.00000
327 6.6699 0.00000
328 6.7355 0.00000
329 6.7614 0.00000
330 6.7976 0.00000
331 6.8138 0.00000
332 6.8332 0.00000
333 6.8486 0.00000
334 6.8751 0.00000
335 6.8837 0.00000
336 6.9268 0.00000
337 6.9797 0.00000
338 7.0111 0.00000
339 7.0323 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4649 2.00000
2 -21.9710 2.00000
3 -21.8212 2.00000
4 -21.7273 2.00000
5 -21.7110 2.00000
6 -21.6223 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 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
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0.074 -0.040 -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 57859.61546 57763.35581-69431.16097 -91.46797 460.46984 -188.59863
Hartree 67782.27633 67456.77477-57127.56353 -5.53851 481.99296 -126.96580
E(xc) -2611.10034 -2609.64441 -2611.23913 0.58485 -0.12327 -0.39089
Local ************************118655.47868 102.33525 -961.80462 285.16429
n-local -799.90571 -794.95198 -780.78987 -10.87608 -4.24392 0.15381
augment 335.28069 332.07222 329.68685 0.91292 1.60343 1.89252
Kinetic 10531.27236 10479.29644 10441.98172 11.63154 24.12012 26.76931
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.2088798 -24.2838208 -40.0090699 7.5820053 2.0145335 -1.9754038
in kB -12.3945517 -17.4902189 -28.8161980 5.4608759 1.4509509 -1.4227681
external PRESSURE = -19.5669895 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 -.739E+02 -.465E+00 -.781E+00 -.202E-01 -.355E-04 -.120E-03 -.218E-03
0.235E+01 0.785E+01 0.232E+03 -.251E+01 -.765E+01 -.232E+03 0.808E-01 -.258E+00 -.298E+00 -.637E-05 -.487E-04 0.195E-03
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0.245E+01 -.906E+01 0.508E+03 -.278E+01 0.117E+02 -.510E+03 0.324E+00 -.271E+01 0.147E+01 0.597E-04 -.318E-04 0.117E-03
0.182E+02 0.148E-01 -.766E+02 -.154E+02 0.142E+01 0.772E+02 -.295E+01 -.879E+00 -.124E+01 -.100E-03 -.676E-04 -.442E-03
0.815E+01 0.291E+00 0.376E+03 -.798E+01 -.104E+00 -.376E+03 -.185E+00 -.169E+00 0.295E+00 -.494E-04 -.496E-04 0.384E-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 0.725E-05 -.298E-04 -.292E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.220E+03 -.327E+01 -.211E+01 0.739E+01 0.688E-06 -.595E-04 -.289E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.203E-04 -.878E-05 -.333E-05
-.419E+02 -.147E+02 0.212E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.323E-05 0.653E-04 -.121E-03
-.357E+02 0.356E+02 -.267E+02 0.416E+02 -.382E+02 0.223E+02 -.596E+01 0.261E+01 0.431E+01 -.466E-05 -.518E-04 0.106E-04
0.445E+02 0.548E+02 -.980E+02 -.503E+02 -.595E+02 0.948E+02 0.580E+01 0.465E+01 0.322E+01 -.218E-04 -.111E-03 0.604E-04
0.447E+02 -.780E+02 -.146E+03 -.494E+02 0.848E+02 0.146E+03 0.474E+01 -.682E+01 0.458E+00 -.922E-04 -.152E-04 0.140E-03
-.246E+02 0.752E+02 -.164E+03 0.271E+02 -.830E+02 0.165E+03 -.243E+01 0.779E+01 -.576E+00 0.466E-04 -.489E-04 0.271E-03
0.328E+02 0.180E+01 -.203E+03 -.368E+02 -.477E+01 0.210E+03 0.402E+01 0.298E+01 -.661E+01 -.712E-05 0.394E-04 0.371E-03
-.891E+02 0.789E+01 -.165E+03 0.972E+02 -.859E+01 0.167E+03 -.804E+01 0.737E+00 -.204E+01 -.337E-04 0.686E-04 0.146E-03
-.559E+02 0.199E+02 -.130E+03 0.631E+02 -.234E+02 0.131E+03 -.729E+01 0.357E+01 -.104E+01 -.170E-03 0.808E-04 0.124E-03
0.318E+02 -.224E+02 -.588E+02 -.331E+02 0.222E+02 0.505E+02 0.124E+01 0.151E+00 0.819E+01 -.785E-04 0.732E-04 0.296E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.223E+02 0.995E+02 0.462E-12 -.203E-12 0.145E-11 0.138E+03 0.224E+02 -.995E+02 -.585E-03 0.662E-03 0.251E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.035947 0.105634 0.034063
3.64319 1.18663 7.19093 -0.078218 -0.052497 -0.091910
2.92907 0.85491 14.24303 0.012717 -0.029969 0.013823
0.98016 3.85214 3.50165 -0.002489 -0.023902 -0.039095
0.91191 3.70066 10.83196 -0.070156 0.550696 -0.621206
3.42637 3.59238 5.35134 -0.006249 0.017224 -0.092384
3.36379 3.35754 12.55589 -0.054357 -0.027151 0.027987
1.25716 6.12920 8.94385 -0.110436 -0.201322 0.244767
3.70061 6.06168 7.17946 -0.047687 -0.001886 0.037233
3.26683 5.74010 14.49720 -0.029359 -0.029879 -0.007099
1.10768 8.70983 3.42919 -0.002262 -0.007041 -0.050165
0.86185 8.51466 10.85531 0.461822 -0.366013 -0.026971
3.50580 8.47334 5.34819 -0.026629 -0.030266 -0.095583
3.38438 8.15422 12.63633 -0.031296 0.061699 0.006006
6.08976 1.66641 9.05526 0.031109 -0.047132 -0.242472
8.47391 0.94253 7.21552 0.069685 -0.039700 -0.128295
7.94261 1.18859 14.44831 -0.030376 0.001628 0.031890
5.81565 3.57445 3.47499 0.049538 -0.007411 -0.023511
5.84833 4.11701 10.79491 -0.245113 0.871884 -0.188996
8.25403 3.36542 5.37144 0.012321 0.066609 -0.099042
8.18184 3.44981 12.55681 -0.003502 0.009697 -0.006653
6.16166 6.59339 9.01815 -0.054064 -0.089649 0.091728
8.53625 5.87040 7.14229 0.070913 0.022756 0.015472
8.00077 6.37088 15.20147 -0.026483 -0.016108 0.023511
5.88685 8.45173 3.45303 0.040801 0.001626 -0.011356
5.75108 8.99104 10.84739 0.393843 -0.657423 0.585501
8.35242 8.26439 5.29994 0.009391 0.009777 -0.122490
8.21464 8.34872 12.75198 0.013497 -0.076063 0.038727
9.42115 3.76234 15.25199 -0.019277 0.026269 0.016823
5.29493 2.07379 15.15572 0.024484 0.023187 -0.000365
5.57710 4.97708 16.20395 -0.082098 0.044780 -0.072549
0.69799 0.14651 2.41642 -0.012792 -0.017122 0.024558
0.79461 0.27824 10.26788 -0.083408 -0.047812 0.051929
2.93808 2.34424 6.28344 0.006535 0.002978 0.042091
2.89099 1.80995 12.91411 -0.017356 0.041264 -0.016602
1.50512 2.61629 2.51596 0.002250 0.039154 0.014909
1.52236 2.69321 9.71735 -0.027826 -0.183430 -0.070333
4.07524 4.76882 6.27120 0.022245 -0.069419 -0.004486
3.50944 4.24294 13.92629 0.048939 -0.040627 -0.006675
4.53334 3.00847 4.30796 0.030858 -0.021757 0.015748
4.37021 3.65170 11.25589 -0.446672 -0.655467 1.096203
2.17067 4.24195 4.54961 -0.036169 0.019651 0.024099
1.94023 3.97235 12.02052 0.046065 0.007038 0.019161
2.60550 0.68284 8.34240 0.017330 -0.005941 -0.004106
1.45787 0.68018 14.91933 0.007839 -0.000788 0.022045
0.13701 1.40821 7.86991 -0.029887 0.021668 -0.008133
8.72771 2.25022 15.43692 0.027350 -0.014072 -0.010833
0.49536 5.06854 2.56549 -0.006261 -0.018690 0.027687
0.69133 5.13438 10.09884 -0.301030 0.174147 -0.497507
3.00486 7.23003 6.27931 -0.011840 0.049725 -0.004772
3.76513 6.71389 13.27723 -0.016938 -0.022153 -0.058617
1.61609 7.42942 2.49391 0.003932 0.005801 0.026825
1.40408 7.58213 9.65039 -0.059965 0.130149 -0.041388
4.11017 9.66701 6.28089 0.020489 -0.020062 0.031226
3.66060 9.20920 13.84108 -0.009248 0.019154 -0.000806
4.64460 7.88531 4.34328 0.011405 0.004149 0.037584
4.28641 8.47814 11.32577 0.181779 -0.062802 -0.024001
2.27596 9.10900 4.49739 -0.010907 0.025014 0.039805
1.83144 8.34696 12.16394 -0.000228 0.052631 0.001138
2.70045 5.62431 8.39224 0.071978 0.016701 -0.071276
0.28041 6.25708 7.65577 -0.021104 0.059749 -0.086672
8.98702 5.21649 15.92799 -0.028083 -0.037088 -0.014760
5.43753 9.62382 2.44379 0.011067 -0.012379 0.017515
5.60880 0.78033 10.33861 0.069844 -0.060685 0.262285
7.96584 1.89758 6.00423 -0.025341 0.020055 0.047826
7.66069 1.97034 13.03475 -0.004589 -0.002831 -0.004167
6.33914 2.30596 2.53196 -0.011704 0.025395 0.010504
6.42018 3.16217 9.60558 0.083943 -0.052495 0.210229
8.56655 4.33340 6.63840 -0.013115 -0.089065 -0.029435
9.02800 4.17218 13.72077 0.010837 -0.004126 -0.010150
9.50238 3.20729 4.35038 0.047660 -0.033737 0.007867
9.22310 3.17975 11.40751 1.103821 -0.323846 -1.761224
6.98005 3.94776 4.55312 -0.040954 0.011393 0.019113
6.88460 4.24567 12.04936 0.003615 -0.009164 0.001545
7.39455 0.94838 8.42524 -0.095645 0.025899 0.091106
6.50925 0.93311 15.22088 0.004249 0.020101 -0.023520
4.95317 1.81032 7.91203 0.081530 0.016479 0.100134
3.82543 1.47304 15.48410 -0.027078 0.000082 -0.033436
5.40081 4.76328 2.47208 -0.007027 -0.004035 -0.004435
5.72889 5.64051 10.25825 -0.200405 0.058137 -0.330228
8.05086 6.77733 5.88571 -0.034620 0.039953 0.009747
8.25200 7.00338 13.69432 0.009858 0.042148 -0.029173
6.37924 7.16884 2.51406 0.011014 0.018950 0.018309
6.31915 8.09314 9.62248 -0.010482 0.134167 -0.036417
8.66875 9.20291 6.59193 0.011377 -0.017622 0.028582
8.65940 9.54319 13.90056 -0.004649 0.000195 -0.016462
9.59971 8.13111 4.27945 0.059176 -0.027657 0.025619
9.12757 8.07245 11.38136 -0.594170 0.535521 1.467911
7.08244 8.86113 4.48485 -0.049494 0.038244 0.005818
6.76122 8.82681 12.16152 0.012058 0.008046 0.017151
7.56425 6.05952 8.42406 -0.029008 -0.005289 0.004572
6.57734 5.58061 15.06271 0.012975 0.034201 -0.023412
5.06937 6.63853 7.82524 0.016033 0.023048 -0.037857
4.13968 5.70455 15.90406 0.111854 -0.011472 0.034872
5.58956 3.33938 16.12067 0.013315 0.025483 -0.027579
5.24301 2.51324 13.56186 -0.029409 -0.028804 0.002825
8.04643 7.53619 16.35034 -0.033310 -0.030681 -0.031901
1.20041 3.55839 15.76851 0.011512 0.013337 0.007893
1.78179 6.30163 14.86498 -0.043709 -0.035025 -0.030320
6.04071 5.36687 17.72549 0.024503 -0.000234 0.006984
3.74532 6.61639 18.68348 -0.097707 0.089446 0.269988
1.00570 1.09031 2.51267 0.003253 -0.016313 -0.014352
1.94674 2.90037 1.69924 0.007449 -0.015591 -0.006515
0.93543 5.96285 2.56643 0.010498 0.011745 -0.012743
2.04724 7.67811 1.65985 0.000291 -0.016846 0.000362
5.77267 0.81621 2.53088 0.002734 -0.015642 -0.028705
6.71537 2.57148 1.67677 0.000081 -0.012420 0.002218
5.77530 5.68547 2.53725 0.013220 0.018695 -0.012017
6.76885 7.42156 1.66092 0.003611 -0.019501 0.003177
6.00560 2.17611 13.04020 0.005873 -0.013156 -0.040179
0.77084 0.11953 14.50647 0.018513 0.001785 0.000058
7.48360 8.32333 16.26500 -0.012489 -0.042055 -0.031934
1.46980 2.61939 15.82352 0.024079 -0.029749 0.008111
1.32995 5.93421 15.64532 0.043099 0.010956 0.066610
6.98418 5.26772 17.93458 0.011800 0.036752 0.061830
4.61685 6.18614 18.78492 -0.071217 0.072252 0.020698
3.62283 6.58766 17.71870 -0.103914 0.036157 -0.056732
-----------------------------------------------------------------------------------
total drift: 0.079940 0.082820 0.009681
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1476271046 eV
energy without entropy= -847.1592229540 energy(sigma->0) = -847.15149239
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.531 2.153
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 0.624 0.971 0.494 2.089
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 0.467 2.029
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 0.493 2.097
31 0.626 0.973 0.493 2.091
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.977 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 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 2.960 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 2.989 0.006 4.229
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 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 4.243
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 4.229
93 1.231 3.007 0.005 4.242
94 1.238 2.972 0.006 4.217
95 1.233 2.990 0.005 4.229
96 1.243 2.986 0.010 4.240
97 1.243 2.956 0.011 4.209
98 1.245 2.960 0.011 4.216
99 1.243 2.963 0.011 4.216
100 1.241 2.967 0.010 4.218
101 1.249 2.938 0.015 4.203
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 0.153
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 0.152 0.006 0.000 0.158
116 0.155 0.006 0.000 0.161
117 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 108.14 239.35 16.13 363.61
total amount of memory used by VASP MPI-rank0 426146. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12080. 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): 1085.951
User time (sec): 894.516
System time (sec): 191.436
Elapsed time (sec): 1087.178
Maximum memory used (kb): 943688.
Average memory used (kb): N/A
Minor page faults: 304067
Major page faults: 0
Voluntary context switches: 22880