iterations/neb0_image02_iter49_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 12:17:02
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.345 0.536- 43 1.64 39 1.64 35 1.65 41 1.67
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.335 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.539- 57 1.62 55 1.62 51 1.63 59 1.64
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.839 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.820 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.69
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.71
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.214 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.570 0.511 0.694- 94 1.63 92 1.64 95 1.64 100 1.65
32 0.072 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.029 0.438- 12 1.62 1 1.63
34 0.302 0.241 0.268- 2 1.63 6 1.63
35 0.299 0.186 0.552- 3 1.64 7 1.65
36 0.154 0.268 0.107- 103 0.97 4 1.67
37 0.156 0.276 0.415- 1 1.62 5 1.62
38 0.418 0.489 0.268- 9 1.62 6 1.63
39 0.361 0.435 0.595- 10 1.62 7 1.64
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.67
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.407 0.513- 5 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.151 0.070 0.637- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.230 0.659- 17 1.65 29 1.67
48 0.051 0.520 0.110- 104 1.00 4 1.61
49 0.071 0.527 0.431- 5 1.63 8 1.63
50 0.308 0.742 0.268- 9 1.63 13 1.63
51 0.386 0.689 0.567- 14 1.63 10 1.64
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.377 0.945 0.591- 3 1.62 14 1.62
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 26 1.62 14 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.860 0.519- 14 1.64 12 1.64
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.922 0.536 0.680- 29 1.66 24 1.69
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.925 0.428 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.716 0.405 0.194- 20 1.62 18 1.63
74 0.706 0.435 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.650- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.661- 30 1.62 3 1.65
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.844 0.719 0.585- 28 1.64 24 1.66
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.888 0.979 0.594- 17 1.66 28 1.71
87 0.985 0.834 0.183- 27 1.62 11 1.62
88 0.937 0.828 0.486- 12 1.63 28 1.67
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.906 0.519- 28 1.64 26 1.66
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.673 0.576 0.646- 24 1.63 31 1.64
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.424 0.585 0.680- 31 1.63 10 1.66
95 0.570 0.343 0.690- 30 1.62 31 1.64
96 0.540 0.262 0.580- 110 0.98 30 1.65
97 0.828 0.776 0.698- 112 0.97 24 1.64
98 0.122 0.366 0.674- 113 0.98 29 1.62
99 0.181 0.646 0.633- 114 0.97 10 1.63
100 0.623 0.542 0.759- 115 0.97 31 1.65
101 0.383 0.680 0.796- 116 0.97 117 0.99
102 0.103 0.112 0.107- 32 1.00
103 0.200 0.298 0.073- 36 0.97
104 0.096 0.612 0.110- 48 1.00
105 0.210 0.788 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.264 0.072- 67 0.97
108 0.593 0.583 0.108- 79 1.00
109 0.695 0.762 0.071- 83 0.97
110 0.616 0.224 0.558- 96 0.98
111 0.080 0.012 0.619- 45 0.98
112 0.768 0.856 0.695- 97 0.97
113 0.150 0.270 0.676- 98 0.98
114 0.129 0.610 0.665- 99 0.97
115 0.722 0.535 0.766- 100 0.97
116 0.469 0.631 0.799- 101 0.97
117 0.368 0.682 0.754- 101 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.128209070 0.127878220 0.385805960
0.373878220 0.121776770 0.306941700
0.301628940 0.087194330 0.608291550
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345580530 0.344905980 0.536237580
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334840120 0.588561270 0.619432950
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347447100 0.837044320 0.539490040
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814426670 0.121731560 0.616761840
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839165600 0.353249600 0.535879730
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.819517350 0.655348930 0.649750570
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842465880 0.856305520 0.544442770
0.965715170 0.386259290 0.651024760
0.543028930 0.213761680 0.647729470
0.570085140 0.510600720 0.693859540
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299025240 0.185932940 0.551688800
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360776860 0.435196200 0.595134890
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199213200 0.407143180 0.513352300
0.267386660 0.070075480 0.356091680
0.150591430 0.069833550 0.637201290
0.014060210 0.144516440 0.335923740
0.896015290 0.230368720 0.658683540
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.385893130 0.688554520 0.567077490
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376723430 0.944633390 0.591058250
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188365270 0.859615870 0.519329950
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.921534470 0.535804370 0.679756440
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785761460 0.201149340 0.556102370
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924671640 0.427932630 0.585759130
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706445470 0.435427720 0.514277920
0.758857240 0.097326340 0.359627710
0.667896540 0.096992490 0.650160750
0.508313220 0.185781620 0.337721450
0.392801190 0.149787300 0.661432630
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.843864220 0.718517810 0.584721340
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887605970 0.978660250 0.593533940
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693648170 0.905991390 0.519062270
0.776272950 0.621851440 0.359577360
0.672604550 0.576261140 0.645684540
0.520238550 0.681272050 0.334016810
0.423740260 0.585242250 0.679966940
0.570356470 0.342725850 0.689549400
0.539640170 0.262100770 0.580023240
0.827541540 0.776159300 0.698087800
0.121949180 0.365944310 0.673531370
0.181156940 0.645757450 0.633070820
0.623044200 0.542385990 0.759294950
0.382973840 0.680239090 0.795612270
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
0.616192300 0.224488350 0.557533100
0.080368160 0.012445710 0.619371250
0.767932140 0.855630900 0.694636080
0.150267450 0.269662790 0.675725040
0.129016750 0.609684100 0.665231060
0.721583890 0.535394840 0.765868490
0.469216110 0.631482800 0.799187030
0.368070220 0.681687020 0.753829010
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
0.30162894 0.08719433 0.60829155
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34558053 0.34490598 0.53623758
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33484012 0.58856127 0.61943295
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34744710 0.83704432 0.53949004
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81442667 0.12173156 0.61676184
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83916560 0.35324960 0.53587973
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81951735 0.65534893 0.64975057
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84246588 0.85630552 0.54444277
0.96571517 0.38625929 0.65102476
0.54302893 0.21376168 0.64772947
0.57008514 0.51060072 0.69385954
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29902524 0.18593294 0.55168880
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36077686 0.43519620 0.59513489
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19921320 0.40714318 0.51335230
0.26738666 0.07007548 0.35609168
0.15059143 0.06983355 0.63720129
0.01406021 0.14451644 0.33592374
0.89601529 0.23036872 0.65868354
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38589313 0.68855452 0.56707749
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37672343 0.94463339 0.59105825
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18836527 0.85961587 0.51932995
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92153447 0.53580437 0.67975644
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78576146 0.20114934 0.55610237
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92467164 0.42793263 0.58575913
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70644547 0.43542772 0.51427792
0.75885724 0.09732634 0.35962771
0.66789654 0.09699249 0.65016075
0.50831322 0.18578162 0.33772145
0.39280119 0.14978730 0.66143263
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84386422 0.71851781 0.58472134
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88760597 0.97866025 0.59353394
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69364817 0.90599139 0.51906227
0.77627295 0.62185144 0.35957736
0.67260455 0.57626114 0.64568454
0.52023855 0.68127205 0.33401681
0.42374026 0.58524225 0.67996694
0.57035647 0.34272585 0.68954940
0.53964017 0.26210077 0.58002324
0.82754154 0.77615930 0.69808780
0.12194918 0.36594431 0.67353137
0.18115694 0.64575745 0.63307082
0.62304420 0.54238599 0.75929495
0.38297384 0.68023909 0.79561227
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
0.61619230 0.22448835 0.55753310
0.08036816 0.01244571 0.61937125
0.76793214 0.85563090 0.69463608
0.15026745 0.26966279 0.67572504
0.12901675 0.60968410 0.66523106
0.72158389 0.53539484 0.76586849
0.46921611 0.63148280 0.79918703
0.36807022 0.68168702 0.75382901
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.93916891 0.84964945 14.25085978
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36744727 3.36087424 12.56280243
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26278928 5.73512935 14.51187693
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38563573 8.15642771 12.63900002
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93603409 1.18619127 14.44929902
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17709814 3.44217714 12.55441883
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.98563930 6.38592969 15.22214843
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20925712 8.34411500 12.75503099
9.41023765 3.76383412 15.25199975
5.29144766 2.08296221 15.17479875
5.55509203 4.97545681 16.25551927
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91379763 1.81179007 12.92478867
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51552517 4.24069104 13.94262976
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94119717 3.96733343 12.02665341
2.60550118 0.68283790 8.34240193
1.46741108 0.68048046 14.92814792
0.13700719 1.40821444 7.86991389
8.73105971 2.24478653 15.43142720
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76026614 6.70949558 13.28530997
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67091365 9.20481003 13.84712354
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83549147 8.37637211 12.16669588
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.97972677 5.22104924 15.92511635
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65671111 1.96006354 13.02818837
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.01029636 4.16991249 13.72297745
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88383072 4.24294704 12.04833854
7.39454778 0.94837900 8.42524291
6.50819761 0.94512586 15.23175800
4.95316668 1.81031556 7.91203006
3.82758049 1.45957538 15.49583200
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.22288300 7.00146747 13.69866444
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64911661 9.53637865 13.90512322
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75912974 8.82827002 12.16042476
7.56425203 6.05951942 8.42406333
6.55407397 5.61527295 15.12689078
5.06937091 6.63853286 7.82523894
4.12906069 5.70278776 15.93004788
5.55773596 3.33963035 16.15454269
5.25842650 2.55399378 13.58859886
8.06382958 7.56314459 16.35457759
1.18831183 3.56587846 15.77927741
1.76525119 6.29246724 14.83138059
6.07114206 5.28518265 17.78851911
3.73181965 6.62846737 18.63934967
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
6.00437495 2.18748632 13.06170706
0.78313307 0.12127498 14.51043145
7.48297651 8.33754129 16.27371180
1.46425412 2.62768052 15.83067001
1.25718050 5.94095697 15.58482040
7.03134433 5.21705865 17.94252191
4.57219192 6.15337048 18.72309800
3.58659401 6.64257646 17.66046482
--------------------------------------------------------------------------------------------------------
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 426133. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12067. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4233101E+04 (-0.2386471E+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 = 45966.03687229
-Hartree energ DENC = -76071.64282482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91689670
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00736489
eigenvalues EBANDS = -1934.27710902
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.10111644 eV
energy without entropy = 4233.09375156 energy(sigma->0) = 4233.09866148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663581E+04 (-0.4562375E+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 = 45966.03687229
-Hartree energ DENC = -76071.64282482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91689670
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02218403
eigenvalues EBANDS = -6597.87257914
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.47953454 eV
energy without entropy = -430.50171857 energy(sigma->0) = -430.48692921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128364E+03 (-0.5106303E+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 = 45966.03687229
-Hartree energ DENC = -76071.64282482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91689670
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01197687
eigenvalues EBANDS = -7110.69881034
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.31597290 eV
energy without entropy = -943.32794977 energy(sigma->0) = -943.31996519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1219854E+02 (-0.1215324E+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 = 45966.03687229
-Hartree energ DENC = -76071.64282482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91689670
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01191841
eigenvalues EBANDS = -7122.89729396
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.51451498 eV
energy without entropy = -955.52643339 energy(sigma->0) = -955.51848778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4005815E+00 (-0.4000360E+00)
number of electron 559.9999815 magnetization
augmentation part 51.8841520 magnetization
Broyden mixing:
rms(total) = 0.81229E+01 rms(broyden)= 0.81173E+01
rms(prec ) = 0.84345E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.03687229
-Hartree energ DENC = -76071.64282482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91689670
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01190605
eigenvalues EBANDS = -7123.29786312
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.91509649 eV
energy without entropy = -955.92700255 energy(sigma->0) = -955.91906518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080194E+03 (-0.4706748E+02)
number of electron 559.9999848 magnetization
augmentation part 42.2424535 magnetization
Broyden mixing:
rms(total) = 0.37628E+01 rms(broyden)= 0.37605E+01
rms(prec ) = 0.37955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.03687229
-Hartree energ DENC = -77374.77106335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.85917366
PAW double counting = 45907.25435890 -45510.61474836
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5772.38904830
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.89568835 eV
energy without entropy = -847.90728416 energy(sigma->0) = -847.89955362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4610450E+00 (-0.1440155E+01)
number of electron 559.9999848 magnetization
augmentation part 41.5642798 magnetization
Broyden mixing:
rms(total) = 0.14614E+01 rms(broyden)= 0.14612E+01
rms(prec ) = 0.14894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.2789 1.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.03687229
-Hartree energ DENC = -77581.72562257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.00392390
PAW double counting = 65563.19628376 -65166.22501205
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5576.44985549
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.43464333 eV
energy without entropy = -847.44623917 energy(sigma->0) = -847.43850861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3332342E+00 (-0.9564153E-01)
number of electron 559.9999847 magnetization
augmentation part 41.7764885 magnetization
Broyden mixing:
rms(total) = 0.59276E+00 rms(broyden)= 0.59274E+00
rms(prec ) = 0.60998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
1.0864 1.0864 2.4998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.03687229
-Hartree energ DENC = -77677.66023111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.97293831
PAW double counting = 75606.27127928 -75209.35896876
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5484.09206597
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10140914 eV
energy without entropy = -847.11300499 energy(sigma->0) = -847.10527442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4496662E-01 (-0.4077460E-01)
number of electron 559.9999848 magnetization
augmentation part 41.7024660 magnetization
Broyden mixing:
rms(total) = 0.85614E-01 rms(broyden)= 0.85569E-01
rms(prec ) = 0.96063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5011
2.5214 1.0376 1.0376 1.4076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.03687229
-Hartree energ DENC = -77800.45077091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.87034222
PAW double counting = 83437.10358225 -83040.76358097
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.58165425
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05644252 eV
energy without entropy = -847.06803837 energy(sigma->0) = -847.06030781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.7210828E-02 (-0.7255569E-02)
number of electron 559.9999847 magnetization
augmentation part 41.6587575 magnetization
Broyden mixing:
rms(total) = 0.59380E-01 rms(broyden)= 0.59350E-01
rms(prec ) = 0.67460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3840
2.5546 1.6629 1.0267 1.0267 0.6489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.03687229
-Hartree energ DENC = -77823.32634844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42962640
PAW double counting = 83004.01840550 -82607.64300027
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.30797567
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06365335 eV
energy without entropy = -847.07524920 energy(sigma->0) = -847.06751863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1985613E-03 (-0.6660207E-03)
number of electron 559.9999847 magnetization
augmentation part 41.6724500 magnetization
Broyden mixing:
rms(total) = 0.33764E-01 rms(broyden)= 0.33761E-01
rms(prec ) = 0.42449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.5041 2.2373 1.0327 1.0327 1.0143 1.0143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.03687229
-Hartree energ DENC = -77833.63861616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53054993
PAW double counting = 82793.87868755 -82397.42234536
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5334.17776700
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06385191 eV
energy without entropy = -847.07544776 energy(sigma->0) = -847.06771719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1709266E-02 (-0.6980853E-03)
number of electron 559.9999847 magnetization
augmentation part 41.6728181 magnetization
Broyden mixing:
rms(total) = 0.11805E-01 rms(broyden)= 0.11794E-01
rms(prec ) = 0.20786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
2.9495 2.5216 1.1459 1.1459 0.9006 0.9245 0.9245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.03687229
-Hartree energ DENC = -77850.07395244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66957749
PAW double counting = 82473.80341858 -82077.28208980
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5317.94815413
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06556118 eV
energy without entropy = -847.07715703 energy(sigma->0) = -847.06942646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.3571105E-02 (-0.4369866E-03)
number of electron 559.9999847 magnetization
augmentation part 41.6780278 magnetization
Broyden mixing:
rms(total) = 0.13459E-01 rms(broyden)= 0.13453E-01
rms(prec ) = 0.17532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5030
3.1241 2.5415 1.1408 1.1408 1.1459 1.1459 0.8925 0.8925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.03687229
-Hartree energ DENC = -77862.37722495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73903607
PAW double counting = 82372.09863402 -81975.52789425
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5305.76732230
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06913228 eV
energy without entropy = -847.08072813 energy(sigma->0) = -847.07299757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4138229E-02 (-0.2881770E-03)
number of electron 559.9999847 magnetization
augmentation part 41.6777932 magnetization
Broyden mixing:
rms(total) = 0.94070E-02 rms(broyden)= 0.93987E-02
rms(prec ) = 0.12225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5878
3.4682 2.4714 2.1123 1.1321 1.1321 0.8976 1.0387 1.0187 1.0187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.03687229
-Hartree energ DENC = -77869.45768352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76324195
PAW double counting = 82421.31406738 -82024.74207929
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.71645616
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07327051 eV
energy without entropy = -847.08486636 energy(sigma->0) = -847.07713579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4724572E-02 (-0.1152188E-03)
number of electron 559.9999847 magnetization
augmentation part 41.6753692 magnetization
Broyden mixing:
rms(total) = 0.34207E-02 rms(broyden)= 0.34144E-02
rms(prec ) = 0.53502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7067
4.7855 2.7634 2.4913 1.0847 1.0847 1.0762 1.0762 0.9143 0.9143 0.8765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.03687229
-Hartree energ DENC = -77877.49121162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79840731
PAW double counting = 82514.50984431 -82117.94639319
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5290.71428102
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07799508 eV
energy without entropy = -847.08959093 energy(sigma->0) = -847.08186037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2367642E-02 (-0.4246840E-04)
number of electron 559.9999847 magnetization
augmentation part 41.6742752 magnetization
Broyden mixing:
rms(total) = 0.36874E-02 rms(broyden)= 0.36860E-02
rms(prec ) = 0.43566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7166
5.3282 2.8318 2.4696 1.0360 1.0360 1.2290 1.0181 1.0181 1.1079 0.8573
0.9500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.03687229
-Hartree energ DENC = -77881.75705718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80267457
PAW double counting = 82536.41856763 -82139.85905437
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5286.45113251
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08036273 eV
energy without entropy = -847.09195857 energy(sigma->0) = -847.08422801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1070213E-02 (-0.2072092E-04)
number of electron 559.9999847 magnetization
augmentation part 41.6743930 magnetization
Broyden mixing:
rms(total) = 0.25182E-02 rms(broyden)= 0.25164E-02
rms(prec ) = 0.29844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7146
5.6292 2.8229 2.4583 1.0009 1.0009 1.3552 1.2444 1.2444 1.0516 1.0516
0.8579 0.8579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.03687229
-Hartree energ DENC = -77882.88301906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79733545
PAW double counting = 82520.14839887 -82123.58967107
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.32011626
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08143294 eV
energy without entropy = -847.09302879 energy(sigma->0) = -847.08529822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.6921827E-03 (-0.2969725E-05)
number of electron 559.9999847 magnetization
augmentation part 41.6746735 magnetization
Broyden mixing:
rms(total) = 0.13447E-02 rms(broyden)= 0.13445E-02
rms(prec ) = 0.17213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8587
6.8072 3.1911 2.4991 2.4991 0.9707 0.9707 1.1753 1.1753 0.8681 1.0279
1.0279 0.9754 0.9754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.03687229
-Hartree energ DENC = -77883.55247553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79430087
PAW double counting = 82509.67925870 -82113.12100408
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.64784421
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08212512 eV
energy without entropy = -847.09372097 energy(sigma->0) = -847.08599041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5581198E-03 (-0.4007005E-05)
number of electron 559.9999847 magnetization
augmentation part 41.6750068 magnetization
Broyden mixing:
rms(total) = 0.69388E-03 rms(broyden)= 0.69312E-03
rms(prec ) = 0.85041E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8539
7.0625 3.4140 2.6121 2.4848 0.9888 0.9888 1.2156 1.2156 1.0251 1.0251
0.8695 0.8695 1.0920 1.0920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.03687229
-Hartree energ DENC = -77884.26737211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79168352
PAW double counting = 82502.95836082 -82106.40089557
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.93009902
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08268324 eV
energy without entropy = -847.09427909 energy(sigma->0) = -847.08654852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.1048880E-03 (-0.3001766E-05)
number of electron 559.9999847 magnetization
augmentation part 41.6747286 magnetization
Broyden mixing:
rms(total) = 0.64055E-03 rms(broyden)= 0.63948E-03
rms(prec ) = 0.71886E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8183
7.3230 3.5655 2.8130 2.4799 1.2432 1.2432 0.9837 0.9837 1.1947 1.0612
0.9191 0.9191 0.9807 0.8038 0.7607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.03687229
-Hartree energ DENC = -77884.43022203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79447364
PAW double counting = 82504.33716733 -82107.77965697
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.77018923
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08278813 eV
energy without entropy = -847.09438398 energy(sigma->0) = -847.08665341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3770721E-04 (-0.3389754E-06)
number of electron 559.9999847 magnetization
augmentation part 41.6748704 magnetization
Broyden mixing:
rms(total) = 0.56789E-03 rms(broyden)= 0.56785E-03
rms(prec ) = 0.61572E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8253
7.3922 3.7771 2.8195 2.4512 1.7155 1.2123 1.2123 1.0517 1.0517 0.8607
0.8874 0.8874 0.9664 0.9664 0.9766 0.9766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.03687229
-Hartree energ DENC = -77884.48666295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79428070
PAW double counting = 82503.62988935 -82107.07127708
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.71469498
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08282584 eV
energy without entropy = -847.09442168 energy(sigma->0) = -847.08669112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2031752E-04 (-0.2008504E-06)
number of electron 559.9999847 magnetization
augmentation part 41.6749124 magnetization
Broyden mixing:
rms(total) = 0.26562E-03 rms(broyden)= 0.26552E-03
rms(prec ) = 0.30051E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9022
7.7907 4.6742 2.9403 2.4984 2.2530 0.9903 0.9903 1.1983 1.1983 0.9867
0.9867 1.0217 1.0217 1.0662 1.0100 0.8557 0.8557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.03687229
-Hartree energ DENC = -77884.53390360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79481636
PAW double counting = 82505.98281206 -82109.42363293
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.66857717
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08284616 eV
energy without entropy = -847.09444200 energy(sigma->0) = -847.08671144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8584888E-05 (-0.1645591E-06)
number of electron 559.9999847 magnetization
augmentation part 41.6749124 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45966.03687229
-Hartree energ DENC = -77884.59882367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79561641
PAW double counting = 82506.56397476 -82110.00455085
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.60471052
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08285474 eV
energy without entropy = -847.09445059 energy(sigma->0) = -847.08672002
--------------------------------------------------------------------------------------------------------
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 -90.3318 2 -90.3107 3 -90.2557 4 -89.9505 5 -90.0988
6 -90.2242 7 -90.4513 8 -90.1942 9 -90.2505 10 -90.2666
11 -89.9217 12 -90.4701 13 -90.2110 14 -90.3957 15 -90.4723
16 -90.2925 17 -91.2243 18 -89.9653 19 -90.4193 20 -90.1958
21 -90.5007 22 -90.2571 23 -90.1809 24 -90.7024 25 -89.9431
26 -90.6013 27 -90.1891 28 -91.2089 29 -90.8259 30 -90.6975
31 -90.5646 32 -75.4340 33 -76.3516 34 -76.1587 35 -76.0288
36 -76.4485 37 -76.1472 38 -76.1496 39 -75.9671 40 -76.0611
41 -76.2671 42 -76.0698 43 -75.7367 44 -76.2115 45 -76.3450
46 -76.2135 47 -76.7979 48 -75.4631 49 -75.9968 50 -76.1086
51 -76.1877 52 -76.4137 53 -76.2150 54 -76.1661 55 -76.2281
56 -76.0481 57 -76.3664 58 -76.0488 59 -76.3713 60 -76.1318
61 -76.0823 62 -76.5586 63 -75.4640 64 -76.5302 65 -76.1405
66 -76.9681 67 -76.5020 68 -76.4489 69 -76.1240 70 -76.6471
71 -76.0719 72 -76.4010 73 -76.0566 74 -76.5763 75 -76.2875
76 -76.8285 77 -76.3031 78 -76.4100 79 -75.4900 80 -76.1296
81 -76.0939 82 -76.5408 83 -76.4826 84 -76.2607 85 -76.1675
86 -76.9815 87 -76.0467 88 -76.5578 89 -76.0382 90 -76.5126
91 -76.1915 92 -76.3164 93 -76.2005 94 -76.4265 95 -76.6135
96 -76.5882 97 -76.3536 98 -76.4077 99 -76.0656 100 -76.4241
101 -74.5667 102 -38.9217 103 -40.6561 104 -38.9570 105 -40.6058
106 -38.9369 107 -40.7058 108 -38.9651 109 -40.6828 110 -40.4984
111 -40.3480 112 -40.6083 113 -40.2860 114 -40.1481 115 -40.6465
116 -38.6146 117 -38.4529
E-fermi : -1.1085 XC(G=0): -6.1462 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8989 2.00000
3 -21.8847 2.00000
4 -21.7642 2.00000
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160 -5.4036 2.00000
161 -5.3959 2.00000
162 -5.3769 2.00000
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184 -4.8094 2.00000
185 -4.7564 2.00000
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202 -4.4075 2.00000
203 -4.3594 2.00000
204 -4.3506 2.00000
205 -4.3304 2.00000
206 -4.3070 2.00000
207 -4.2942 2.00000
208 -4.2712 2.00000
209 -4.2555 2.00000
210 -4.2296 2.00000
211 -4.2075 2.00000
212 -4.1712 2.00000
213 -4.1407 2.00000
214 -4.1152 2.00000
215 -4.0859 2.00000
216 -4.0679 2.00000
217 -4.0357 2.00000
218 -3.9905 2.00000
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232 -3.7045 2.00000
233 -3.6857 2.00000
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247 -3.3571 2.00000
248 -3.3345 2.00000
249 -3.3141 2.00000
250 -3.3012 2.00000
251 -3.2668 2.00000
252 -3.2485 2.00000
253 -3.2345 2.00000
254 -3.2054 2.00000
255 -3.1946 2.00000
256 -3.1711 2.00000
257 -3.1498 2.00000
258 -3.1230 2.00000
259 -3.1002 2.00000
260 -3.0901 2.00000
261 -3.0827 2.00000
262 -3.0617 2.00000
263 -3.0384 2.00000
264 -3.0192 2.00000
265 -3.0033 2.00000
266 -2.9765 2.00000
267 -2.9673 2.00000
268 -2.9429 2.00000
269 -2.8804 2.00000
270 -2.8515 2.00000
271 -2.8181 2.00000
272 -2.7562 2.00000
273 -2.7265 2.00000
274 -2.6995 2.00000
275 -2.6653 2.00000
276 -2.5571 2.00000
277 -2.5005 2.00000
278 -2.4790 2.00000
279 -2.4223 2.00000
280 -1.2769 1.99999
281 2.5242 -0.00000
282 3.1363 -0.00000
283 3.6205 -0.00000
284 4.0228 -0.00000
285 4.3416 0.00000
286 4.4731 0.00000
287 4.5049 0.00000
288 4.5531 0.00000
289 4.6078 0.00000
290 4.8289 0.00000
291 4.8332 0.00000
292 5.1108 0.00000
293 5.1529 0.00000
294 5.1852 0.00000
295 5.2342 0.00000
296 5.2812 0.00000
297 5.3381 0.00000
298 5.3864 0.00000
299 5.4552 0.00000
300 5.4816 0.00000
301 5.5962 0.00000
302 5.6176 0.00000
303 5.7065 0.00000
304 5.7153 0.00000
305 5.8474 0.00000
306 5.9044 0.00000
307 5.9761 0.00000
308 6.0068 0.00000
309 6.0771 0.00000
310 6.1155 0.00000
311 6.1891 0.00000
312 6.2168 0.00000
313 6.2384 0.00000
314 6.2473 0.00000
315 6.3218 0.00000
316 6.3447 0.00000
317 6.3534 0.00000
318 6.4070 0.00000
319 6.4420 0.00000
320 6.5083 0.00000
321 6.5354 0.00000
322 6.5521 0.00000
323 6.5766 0.00000
324 6.5900 0.00000
325 6.6233 0.00000
326 6.6530 0.00000
327 6.6635 0.00000
328 6.7341 0.00000
329 6.7633 0.00000
330 6.7957 0.00000
331 6.8074 0.00000
332 6.8323 0.00000
333 6.8371 0.00000
334 6.8743 0.00000
335 6.8926 0.00000
336 6.9262 0.00000
337 6.9708 0.00000
338 7.0185 0.00000
339 7.0364 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4653 2.00000
2 -21.9721 2.00000
3 -21.8189 2.00000
4 -21.7295 2.00000
5 -21.7101 2.00000
6 -21.6208 2.00000
7 -21.5580 2.00000
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10 -21.3977 2.00000
11 -21.3679 2.00000
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15 -21.2629 2.00000
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19 -20.9961 2.00000
20 -20.9853 2.00000
21 -20.8735 2.00000
22 -20.8289 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 37.418 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
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-0.082 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.015 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57606.73014 57547.20911-69188.09086 -97.35726 442.43286 -174.47209
Hartree 67532.29268 67236.65482-56884.22998 -8.12751 470.52120 -115.06170
E(xc) -2610.90502 -2609.44507 -2611.03147 0.56976 -0.13735 -0.42282
Local ************************118166.57069 109.69354 -932.37905 257.58201
n-local -800.10547 -795.00845 -781.15405 -10.88152 -4.48289 0.53921
augment 335.24918 332.06428 329.81711 0.97491 1.66906 1.95511
Kinetic 10529.43884 10478.23864 10442.03560 12.71305 25.47198 27.65939
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.5871642 -24.1818583 -42.4857717 7.5849673 3.0958111 -2.2208903
in kB -12.6670079 -17.4167812 -30.6000217 5.4630092 2.2297320 -1.5995777
external PRESSURE = -20.2279370 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
-----------------------------------------------------------------------------------------------
0.476E+01 0.111E+02 0.734E+02 -.427E+01 -.103E+02 -.733E+02 -.455E+00 -.754E+00 -.245E-01 -.389E-04 -.116E-03 -.243E-03
0.238E+01 0.782E+01 0.231E+03 -.254E+01 -.761E+01 -.231E+03 0.805E-01 -.258E+00 -.300E+00 -.939E-05 -.447E-04 0.177E-03
0.459E+02 0.564E+02 -.456E+03 -.457E+02 -.575E+02 0.456E+03 -.218E+00 0.109E+01 0.651E-01 0.471E-04 -.269E-03 0.425E-03
0.244E+01 -.907E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.271E+01 0.147E+01 0.376E-04 -.211E-04 0.124E-03
0.172E+02 -.634E+00 -.779E+02 -.145E+02 0.197E+01 0.784E+02 -.273E+01 -.786E+00 -.101E+01 -.918E-04 -.469E-04 -.436E-03
0.817E+01 0.276E+00 0.375E+03 -.799E+01 -.924E-01 -.375E+03 -.184E+00 -.167E+00 0.297E+00 -.448E-04 -.535E-04 0.386E-03
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-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.633E-05 -.538E-04 -.414E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.212E-04 -.180E-04 -.453E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.867E-05 0.692E-04 -.130E-03
-.343E+02 0.373E+02 -.269E+02 0.401E+02 -.401E+02 0.226E+02 -.582E+01 0.282E+01 0.435E+01 0.564E-05 -.514E-04 0.709E-05
0.451E+02 0.547E+02 -.970E+02 -.509E+02 -.594E+02 0.937E+02 0.580E+01 0.465E+01 0.328E+01 -.174E-04 -.108E-03 0.605E-04
0.461E+02 -.767E+02 -.146E+03 -.510E+02 0.834E+02 0.146E+03 0.489E+01 -.671E+01 0.425E+00 -.893E-04 -.297E-04 0.144E-03
-.250E+02 0.750E+02 -.163E+03 0.275E+02 -.828E+02 0.164E+03 -.248E+01 0.775E+01 -.547E+00 0.435E-04 -.335E-04 0.266E-03
0.352E+02 -.393E-01 -.198E+03 -.395E+02 -.279E+01 0.205E+03 0.447E+01 0.283E+01 -.634E+01 -.945E-05 0.461E-04 0.347E-03
-.903E+02 0.564E+01 -.161E+03 0.982E+02 -.606E+01 0.162E+03 -.806E+01 0.492E+00 -.156E+01 -.454E-04 0.707E-04 0.148E-03
-.537E+02 0.238E+02 -.131E+03 0.613E+02 -.280E+02 0.132E+03 -.731E+01 0.410E+01 -.962E+00 -.155E-03 0.813E-04 0.136E-03
0.326E+02 -.274E+02 -.620E+02 -.339E+02 0.276E+02 0.551E+02 0.134E+01 -.214E+00 0.767E+01 -.650E-04 0.709E-04 0.299E-03
-----------------------------------------------------------------------------------------------
-.136E+03 -.230E+02 0.102E+03 0.113E-11 0.426E-13 0.264E-11 0.136E+03 0.230E+02 -.102E+03 -.526E-03 0.855E-03 0.244E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.027499 0.084790 0.041506
3.64319 1.18663 7.19093 -0.075912 -0.052245 -0.090866
2.93917 0.84965 14.25086 -0.026566 0.010821 -0.038916
0.98016 3.85214 3.50165 -0.002624 -0.024104 -0.041598
0.91191 3.70066 10.83196 0.013411 0.544517 -0.520814
3.42637 3.59238 5.35134 -0.005930 0.015093 -0.095302
3.36745 3.36087 12.56280 0.008251 0.059567 0.078574
1.25716 6.12920 8.94385 -0.104291 -0.208562 0.221538
3.70061 6.06168 7.17946 -0.041044 -0.000756 0.030040
3.26279 5.73513 14.51188 -0.060769 0.058279 -0.120431
1.10768 8.70983 3.42919 -0.002204 -0.006780 -0.052536
0.86185 8.51466 10.85531 0.482136 -0.280033 0.026747
3.50580 8.47334 5.34819 -0.025131 -0.027955 -0.098577
3.38564 8.15643 12.63900 0.011062 -0.105116 0.061750
6.08976 1.66641 9.05526 0.027971 -0.051974 -0.235620
8.47391 0.94253 7.21552 0.069172 -0.038870 -0.126370
7.93603 1.18619 14.44930 0.035588 -0.025974 -0.062829
5.81565 3.57445 3.47499 0.049853 -0.007495 -0.026981
5.84833 4.11701 10.79491 -0.261451 0.864556 -0.215499
8.25403 3.36542 5.37144 0.011474 0.064394 -0.102325
8.17710 3.44218 12.55442 -0.002288 -0.013196 -0.009531
6.16166 6.59339 9.01815 -0.054342 -0.082821 0.094920
8.53625 5.87040 7.14229 0.062016 0.021143 0.010039
7.98564 6.38593 15.22215 0.028291 -0.047118 -0.121032
5.88685 8.45173 3.45303 0.041309 0.001364 -0.014837
5.75108 8.99104 10.84739 0.384117 -0.646290 0.562449
8.35242 8.26439 5.29994 0.008921 0.012151 -0.125220
8.20926 8.34412 12.75503 -0.008377 -0.010945 -0.041726
9.41024 3.76383 15.25200 0.061121 -0.026100 0.031556
5.29145 2.08296 15.17480 -0.059696 -0.007373 -0.048063
5.55509 4.97546 16.25552 0.366404 -0.022376 0.002724
0.69799 0.14651 2.41642 -0.012465 -0.017488 0.025122
0.79461 0.27824 10.26788 -0.098823 -0.028125 0.010836
2.93808 2.34424 6.28344 0.006172 0.003703 0.042109
2.91380 1.81179 12.92479 -0.047005 -0.055904 0.007703
1.50512 2.61629 2.51596 0.002369 0.039367 0.015476
1.52236 2.69321 9.71735 -0.027505 -0.162514 -0.057756
4.07524 4.76882 6.27120 0.021445 -0.067643 -0.002108
3.51553 4.24069 13.94263 -0.028305 -0.071083 -0.110956
4.53334 3.00847 4.30796 0.030104 -0.021591 0.017068
4.37021 3.65170 11.25589 -0.481326 -0.658421 1.176255
2.17067 4.24195 4.54961 -0.035509 0.019965 0.025328
1.94120 3.96733 12.02665 -0.036099 0.004826 -0.051562
2.60550 0.68284 8.34240 0.017915 -0.004705 -0.005497
1.46741 0.68048 14.92815 -0.011446 -0.016804 -0.022467
0.13701 1.40821 7.86991 -0.029326 0.025068 -0.010995
8.73106 2.24479 15.43143 0.012087 0.023953 0.017341
0.49536 5.06854 2.56549 -0.005859 -0.018923 0.028365
0.69133 5.13438 10.09884 -0.285403 0.159988 -0.466576
3.00486 7.23003 6.27931 -0.012832 0.047476 -0.001980
3.76027 6.70950 13.28531 -0.028605 0.095288 -0.067259
1.61609 7.42942 2.49391 0.004046 0.005920 0.027311
1.40408 7.58213 9.65039 -0.049525 0.128874 0.003655
4.11017 9.66701 6.28089 0.020171 -0.021000 0.030993
3.67091 9.20481 13.84712 -0.012936 0.037455 0.000709
4.64460 7.88531 4.34328 0.010321 0.003664 0.039079
4.28641 8.47814 11.32577 0.157715 -0.097702 0.013678
2.27596 9.10900 4.49739 -0.010418 0.024525 0.040800
1.83549 8.37637 12.16670 -0.034665 -0.050147 -0.032596
2.70045 5.62431 8.39224 0.064607 0.017678 -0.064143
0.28041 6.25708 7.65577 -0.013800 0.060796 -0.076546
8.97973 5.22105 15.92512 -0.036813 0.046040 0.001228
5.43753 9.62382 2.44379 0.011053 -0.012766 0.018542
5.60880 0.78033 10.33861 0.065348 -0.056863 0.252738
7.96584 1.89758 6.00423 -0.025048 0.020618 0.047387
7.65671 1.96006 13.02819 0.012645 0.004288 0.035014
6.33914 2.30596 2.53196 -0.011730 0.025685 0.011591
6.42018 3.16217 9.60558 0.082726 -0.052372 0.204077
8.56655 4.33340 6.63840 -0.011347 -0.086390 -0.026897
9.01030 4.16991 13.72298 0.041920 0.007682 0.002855
9.50238 3.20729 4.35038 0.047541 -0.033557 0.008848
9.22310 3.17975 11.40751 1.113154 -0.320198 -1.738124
6.98005 3.94776 4.55312 -0.039756 0.011597 0.020755
6.88383 4.24295 12.04834 -0.003789 0.012181 -0.002403
7.39455 0.94838 8.42524 -0.093838 0.026113 0.088937
6.50820 0.94513 15.23176 -0.036936 -0.022759 -0.014742
4.95317 1.81032 7.91203 0.080036 0.017068 0.097362
3.82758 1.45958 15.49583 0.105549 0.079058 -0.016083
5.40081 4.76328 2.47208 -0.007058 -0.004505 -0.002940
5.72889 5.64051 10.25825 -0.198785 0.058322 -0.329260
8.05086 6.77733 5.88571 -0.033168 0.038219 0.011995
8.22288 7.00147 13.69866 0.028431 -0.066792 0.113336
6.37924 7.16884 2.51406 0.010949 0.019487 0.019603
6.31915 8.09314 9.62248 -0.010269 0.126955 -0.044340
8.66875 9.20291 6.59193 0.012072 -0.018813 0.028540
8.64912 9.53638 13.90512 0.016909 0.052354 0.012258
9.59971 8.13111 4.27945 0.058928 -0.028217 0.026674
9.12757 8.07245 11.38136 -0.631934 0.493821 1.576056
7.08244 8.86113 4.48485 -0.048471 0.037827 0.007118
6.75913 8.82827 12.16042 0.037874 -0.005498 0.024905
7.56425 6.05952 8.42406 -0.025380 -0.006504 0.003659
6.55407 5.61527 15.12689 -0.074933 -0.091127 -0.023381
5.06937 6.63853 7.82524 0.013700 0.021422 -0.038624
4.12906 5.70279 15.93005 -0.150983 0.080075 -0.009746
5.55774 3.33963 16.15454 0.053952 0.031498 -0.069791
5.25843 2.55399 13.58860 -0.003217 -0.109127 -0.000969
8.06383 7.56314 16.35458 -0.017448 -0.034684 0.000773
1.18831 3.56588 15.77928 -0.004111 -0.019136 -0.019400
1.76525 6.29247 14.83138 -0.021620 -0.004099 0.072260
6.07114 5.28518 17.78852 -0.132889 0.148497 -0.179688
3.73182 6.62847 18.63935 -0.592926 0.325378 -0.475822
1.00570 1.09031 2.51267 0.003347 -0.016328 -0.014683
1.94674 2.90037 1.69924 0.007605 -0.015691 -0.006853
0.93543 5.96285 2.56643 0.010559 0.011686 -0.013134
2.04724 7.67811 1.65985 0.000456 -0.016883 0.000143
5.77267 0.81621 2.53088 0.002951 -0.015507 -0.029173
6.71537 2.57148 1.67677 0.000162 -0.012396 0.001335
5.77530 5.68547 2.53725 0.013486 0.018766 -0.012715
6.76885 7.42156 1.66092 0.003679 -0.019807 0.002112
6.00437 2.18749 13.06171 -0.011549 -0.012868 -0.032782
0.78313 0.12127 14.51043 -0.013828 -0.006617 0.001164
7.48298 8.33754 16.27371 -0.007061 -0.017854 -0.011845
1.46425 2.62768 15.83067 0.005921 0.004415 -0.002614
1.25718 5.94096 15.58482 0.129055 -0.007725 0.067102
7.03134 5.21706 17.94252 -0.159074 0.063731 0.031651
4.57219 6.15337 18.72310 0.313354 -0.102483 0.056247
3.58659 6.64258 17.66046 0.077530 -0.022307 0.745589
-----------------------------------------------------------------------------------
total drift: 0.063711 0.089835 0.029562
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0828547401 eV
energy without entropy= -847.0944505874 energy(sigma->0) = -847.08672002
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.120
4 0.627 0.982 0.503 2.113
5 0.624 0.995 0.528 2.147
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.996
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.966 0.490 2.077
11 0.627 0.983 0.505 2.115
12 0.619 0.978 0.513 2.110
13 0.619 0.975 0.508 2.102
14 0.621 0.978 0.509 2.108
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.519 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.467 2.028
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.441 1.946
29 0.624 0.959 0.476 2.059
30 0.628 0.976 0.493 2.097
31 0.624 0.968 0.489 2.081
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.221
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.000 0.006 4.241
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.985 0.005 4.224
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.989 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.990 0.005 4.227
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.948 0.006 4.196
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.974 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.951 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.960 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.984 0.006 4.230
93 1.231 3.007 0.005 4.242
94 1.237 2.973 0.006 4.217
95 1.233 2.992 0.005 4.231
96 1.244 2.984 0.010 4.239
97 1.243 2.956 0.011 4.210
98 1.245 2.958 0.011 4.214
99 1.242 2.964 0.010 4.216
100 1.240 2.962 0.010 4.211
101 1.249 2.934 0.015 4.198
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.152 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.150 0.006 0.000 0.156
116 0.157 0.006 0.000 0.163
117 0.152 0.005 0.000 0.157
--------------------------------------------------
tot 108.12 239.31 16.11 363.55
total amount of memory used by VASP MPI-rank0 426133. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12067. 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): 1052.789
User time (sec): 866.336
System time (sec): 186.453
Elapsed time (sec): 1054.399
Maximum memory used (kb): 943284.
Average memory used (kb): N/A
Minor page faults: 313294
Major page faults: 0
Voluntary context switches: 23494