./iterations/neb0_image02_iter31_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 05:52:58
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 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.345 0.536- 43 1.64 39 1.64 35 1.65 41 1.67
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.335 0.589 0.620- 39 1.62 99 1.63 51 1.65 94 1.68
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 0.346 0.838 0.539- 55 1.63 57 1.63 51 1.63 59 1.63
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.839 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.819 0.656 0.650- 92 1.62 97 1.63 82 1.66 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
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 1.68 86 1.71
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.68
30 0.543 0.215 0.648- 95 1.61 78 1.62 96 1.65 76 1.66
31 0.570 0.511 0.695- 94 1.63 92 1.64 95 1.64 100 1.66
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 0.300 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 0.360 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 0.638- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.659- 17 1.65 29 1.68
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 0.382 0.688 0.566- 14 1.63 10 1.65
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 1.63
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 26 1.62 14 1.63
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.862 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 0.920 0.536 0.680- 29 1.66 24 1.68
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 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 0.924 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 0.098 0.650- 17 1.65 30 1.66
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.662- 30 1.62 3 1.64
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 0.841 0.718 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 0.887 0.978 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 1.68
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 0.671 0.579 0.647- 24 1.62 31 1.64
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.424 0.585 0.681- 31 1.63 10 1.68
95 0.568 0.344 0.690- 30 1.61 31 1.64
96 0.540 0.264 0.581- 110 0.98 30 1.65
97 0.828 0.777 0.698- 112 0.97 24 1.63
98 0.122 0.366 0.674- 113 0.98 29 1.62
99 0.179 0.643 0.631- 114 0.97 10 1.63
100 0.627 0.536 0.761- 115 0.98 31 1.66
101 0.380 0.681 0.796- 116 0.96 117 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 0.615 0.225 0.558- 96 0.98
111 0.081 0.012 0.619- 45 0.98
112 0.767 0.856 0.695- 97 0.97
113 0.150 0.270 0.676- 98 0.98
114 0.126 0.611 0.664- 99 0.97
115 0.726 0.533 0.767- 100 0.98
116 0.465 0.632 0.798- 101 0.96
117 0.366 0.684 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
0.302268940 0.087573720 0.608560090
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345269430 0.345184970 0.536185740
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334744630 0.588596060 0.619539780
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.346459560 0.837937010 0.539347080
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814010180 0.121287010 0.616768220
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.838988170 0.352709980 0.535867140
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.818824380 0.655983930 0.650044290
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842072240 0.855592440 0.544461800
0.965464100 0.386379510 0.651043560
0.542915090 0.214776770 0.648184880
0.569988860 0.511130120 0.694982430
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299519320 0.186082780 0.551853310
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.359812090 0.435323570 0.595092760
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198931870 0.406960620 0.513315970
0.267386660 0.070075480 0.356091680
0.151300320 0.069582940 0.637539660
0.014060210 0.144516440 0.335923740
0.896581860 0.229837410 0.658532100
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.381994160 0.687890820 0.566131410
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376822640 0.944639200 0.591154650
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187534110 0.862166220 0.519483010
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.919894380 0.535808230 0.679705060
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785464440 0.200684540 0.556074940
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.923998940 0.427704260 0.585804890
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706329410 0.435319730 0.514347010
0.758857240 0.097326340 0.359627710
0.667505510 0.098180970 0.650441070
0.508313220 0.185781620 0.337721450
0.393214390 0.150184710 0.661643670
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.841280000 0.718192860 0.584946790
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887293130 0.978089650 0.593538450
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693522500 0.905897480 0.519101750
0.776272950 0.621851440 0.359577360
0.671284220 0.579027210 0.647024410
0.520238550 0.681272050 0.334016810
0.424283770 0.585482300 0.680605470
0.567926870 0.343627950 0.689987490
0.540067000 0.263672400 0.580768180
0.827594500 0.776799740 0.698129550
0.121554840 0.366416100 0.673779700
0.179034020 0.643233180 0.631331190
0.626581690 0.536318960 0.761034780
0.380173090 0.681473460 0.795583510
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
0.615464530 0.225063050 0.558066410
0.081244650 0.012435300 0.619439040
0.767492460 0.855757700 0.694571360
0.150087990 0.270185490 0.675861430
0.126259380 0.610787920 0.663966790
0.726123830 0.533350070 0.767101700
0.464757810 0.632012920 0.797544590
0.365907710 0.684314580 0.753667740
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
0.30226894 0.08757372 0.60856009
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34526943 0.34518497 0.53618574
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33474463 0.58859606 0.61953978
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34645956 0.83793701 0.53934708
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81401018 0.12128701 0.61676822
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83898817 0.35270998 0.53586714
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81882438 0.65598393 0.65004429
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84207224 0.85559244 0.54446180
0.96546410 0.38637951 0.65104356
0.54291509 0.21477677 0.64818488
0.56998886 0.51113012 0.69498243
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29951932 0.18608278 0.55185331
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35981209 0.43532357 0.59509276
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19893187 0.40696062 0.51331597
0.26738666 0.07007548 0.35609168
0.15130032 0.06958294 0.63753966
0.01406021 0.14451644 0.33592374
0.89658186 0.22983741 0.65853210
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38199416 0.68789082 0.56613141
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37682264 0.94463920 0.59115465
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18753411 0.86216622 0.51948301
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.91989438 0.53580823 0.67970506
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78546444 0.20068454 0.55607494
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92399894 0.42770426 0.58580489
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70632941 0.43531973 0.51434701
0.75885724 0.09732634 0.35962771
0.66750551 0.09818097 0.65044107
0.50831322 0.18578162 0.33772145
0.39321439 0.15018471 0.66164367
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84128000 0.71819286 0.58494679
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88729313 0.97808965 0.59353845
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69352250 0.90589748 0.51910175
0.77627295 0.62185144 0.35957736
0.67128422 0.57902721 0.64702441
0.52023855 0.68127205 0.33401681
0.42428377 0.58548230 0.68060547
0.56792687 0.34362795 0.68998749
0.54006700 0.26367240 0.58076818
0.82759450 0.77679974 0.69812955
0.12155484 0.36641610 0.67377970
0.17903402 0.64323318 0.63133119
0.62658169 0.53631896 0.76103478
0.38017309 0.68147346 0.79558351
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
0.61546453 0.22506305 0.55806641
0.08124465 0.01243530 0.61943904
0.76749246 0.85575770 0.69457136
0.15008799 0.27018549 0.67586143
0.12625938 0.61078792 0.66396679
0.72612383 0.53335007 0.76710170
0.46475781 0.63201292 0.79754459
0.36590771 0.68431458 0.75366774
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94540528 0.85334635 14.25715105
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36441581 3.36359281 12.56158794
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26185879 5.73546836 14.51437971
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37601282 8.16512637 12.63565080
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93197568 1.18185944 14.44944849
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17536920 3.43691891 12.55412388
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.97888678 6.39211733 15.22902961
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20542137 8.33716652 12.75547682
9.40779114 3.76500559 15.25244019
5.29033837 2.09285358 15.18546795
5.55415385 4.98061545 16.28182598
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91861210 1.81325015 12.92864275
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50612414 4.24193217 13.94164275
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93845580 3.96555451 12.02580228
2.60550118 0.68283790 8.34240193
1.47431873 0.67803843 14.93607514
0.13700719 1.40821444 7.86991389
8.73658055 2.23960927 15.42787931
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.72227333 6.70302828 13.26314551
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67188039 9.20486665 13.84938197
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82739238 8.40122354 12.17028172
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.96374520 5.22108685 15.92391264
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65381685 1.95553438 13.02754575
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00374135 4.16768717 13.72404951
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88269980 4.24189475 12.04995716
7.39454778 0.94837900 8.42524291
6.50438729 0.95670679 15.23832525
4.95316668 1.81031556 7.91203006
3.83160684 1.46344787 15.50077617
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.19770153 6.99830105 13.70394621
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64606819 9.53081854 13.90522887
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75790517 8.82735493 12.16134969
7.56425203 6.05951942 8.42406333
6.54120825 5.64222642 15.15828083
5.06937091 6.63853286 7.82523894
4.13435683 5.70512689 15.94500716
5.53406116 3.34842071 16.16480612
5.26258567 2.56930824 13.60605108
8.06434564 7.56938524 16.35555570
1.18446926 3.57047573 15.78509520
1.74456478 6.26786994 14.79062509
6.10561249 5.22606357 17.82927929
3.70452824 6.64049547 18.63867589
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
5.99728333 2.19308638 13.07420127
0.79167387 0.12117354 14.51201961
7.47869213 8.33877687 16.27219556
1.46250540 2.63277387 15.83386531
1.23031180 5.95171294 15.55520149
7.07558296 5.19713375 17.97141316
4.52874882 6.15853614 18.68461944
3.56552182 6.66818025 17.65668664
--------------------------------------------------------------------------------------------------------
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 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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 1347
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) : 0.4232540E+04 (-0.2386475E+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 = 45870.06062919
-Hartree energ DENC = -75975.15625598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89275044
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00481917
eigenvalues EBANDS = -1935.31224491
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.53997596 eV
energy without entropy = 4232.54479514 energy(sigma->0) = 4232.54158236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4664826E+04 (-0.4564291E+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 = 45870.06062919
-Hartree energ DENC = -75975.15625598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89275044
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01823459
eigenvalues EBANDS = -6600.16158932
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.28631468 eV
energy without entropy = -432.30454927 energy(sigma->0) = -432.29239287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5110977E+03 (-0.5089210E+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 = 45870.06062919
-Hartree energ DENC = -75975.15625598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89275044
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01269552
eigenvalues EBANDS = -7111.25370703
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.38397146 eV
energy without entropy = -943.39666698 energy(sigma->0) = -943.38820330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1212480E+02 (-0.1207989E+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 = 45870.06062919
-Hartree energ DENC = -75975.15625598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89275044
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01255564
eigenvalues EBANDS = -7123.37836368
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.50876799 eV
energy without entropy = -955.52132363 energy(sigma->0) = -955.51295320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3978551E+00 (-0.3973228E+00)
number of electron 559.9999542 magnetization
augmentation part 51.8913132 magnetization
Broyden mixing:
rms(total) = 0.81255E+01 rms(broyden)= 0.81199E+01
rms(prec ) = 0.84372E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45870.06062919
-Hartree energ DENC = -75975.15625598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89275044
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01252244
eigenvalues EBANDS = -7123.77618561
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.90662312 eV
energy without entropy = -955.91914556 energy(sigma->0) = -955.91079727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081071E+03 (-0.4710056E+02)
number of electron 559.9999618 magnetization
augmentation part 42.2474207 magnetization
Broyden mixing:
rms(total) = 0.37644E+01 rms(broyden)= 0.37621E+01
rms(prec ) = 0.37970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
1.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45870.06062919
-Hartree energ DENC = -77279.05873987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.86773642
PAW double counting = 45913.82525526 -45517.19587200
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5772.02734660
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.79957079 eV
energy without entropy = -847.81116662 energy(sigma->0) = -847.80343607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4655419E+00 (-0.1439317E+01)
number of electron 559.9999621 magnetization
augmentation part 41.5689829 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= 1.2786
1.2786 1.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45870.06062919
-Hartree energ DENC = -77486.02960979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.01495602
PAW double counting = 65577.94085437 -65180.98125818
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5576.06836736
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.33402893 eV
energy without entropy = -847.34562477 energy(sigma->0) = -847.33789421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3313875E+00 (-0.9596352E-01)
number of electron 559.9999620 magnetization
augmentation part 41.7808442 magnetization
Broyden mixing:
rms(total) = 0.59347E+00 rms(broyden)= 0.59345E+00
rms(prec ) = 0.61065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5581
1.0864 1.0864 2.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45870.06062919
-Hartree energ DENC = -77581.96402408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.98578321
PAW double counting = 75615.90947162 -75219.01093578
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5483.71233246
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00264148 eV
energy without entropy = -847.01423732 energy(sigma->0) = -847.00650676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4294790E-01 (-0.4090604E-01)
number of electron 559.9999620 magnetization
augmentation part 41.7067788 magnetization
Broyden mixing:
rms(total) = 0.85748E-01 rms(broyden)= 0.85703E-01
rms(prec ) = 0.96005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
2.5206 1.0377 1.0377 1.4091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45870.06062919
-Hartree energ DENC = -77704.86949254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.89111151
PAW double counting = 83461.47436602 -83065.14857872
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5366.09649587
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95969358 eV
energy without entropy = -846.97128942 energy(sigma->0) = -846.96355886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.7324898E-02 (-0.7201563E-02)
number of electron 559.9999621 magnetization
augmentation part 41.6631950 magnetization
Broyden mixing:
rms(total) = 0.59259E-01 rms(broyden)= 0.59229E-01
rms(prec ) = 0.67202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3849
2.5544 1.6654 1.0267 1.0267 0.6512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45870.06062919
-Hartree energ DENC = -77727.55356885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44255724
PAW double counting = 83019.42980453 -82623.06827011
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5344.00693730
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96701848 eV
energy without entropy = -846.97861432 energy(sigma->0) = -846.97088376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2816921E-03 (-0.6613186E-03)
number of electron 559.9999621 magnetization
augmentation part 41.6769248 magnetization
Broyden mixing:
rms(total) = 0.33665E-01 rms(broyden)= 0.33662E-01
rms(prec ) = 0.42190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.5038 2.2366 1.0324 1.0324 1.0153 1.0153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45870.06062919
-Hartree energ DENC = -77737.85727999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54462750
PAW double counting = 82810.59929565 -82414.15685191
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5333.88648744
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96730017 eV
energy without entropy = -846.97889601 energy(sigma->0) = -846.97116545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1761646E-02 (-0.6896959E-03)
number of electron 559.9999621 magnetization
augmentation part 41.6773418 magnetization
Broyden mixing:
rms(total) = 0.11716E-01 rms(broyden)= 0.11704E-01
rms(prec ) = 0.20566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
2.9461 2.5210 1.1453 1.1453 0.9005 0.9254 0.9254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45870.06062919
-Hartree energ DENC = -77754.16050775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68324285
PAW double counting = 82492.33486153 -82095.82797699
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5317.78807749
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96906182 eV
energy without entropy = -846.98065766 energy(sigma->0) = -846.97292710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3496720E-02 (-0.4268848E-03)
number of electron 559.9999621 magnetization
augmentation part 41.6824647 magnetization
Broyden mixing:
rms(total) = 0.13302E-01 rms(broyden)= 0.13296E-01
rms(prec ) = 0.17345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
3.1142 2.5426 1.1438 1.1438 1.1428 1.1428 0.8898 0.8898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45870.06062919
-Hartree energ DENC = -77766.32791790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75302257
PAW double counting = 82391.25366234 -81994.69793652
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5305.74278504
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97255854 eV
energy without entropy = -846.98415438 energy(sigma->0) = -846.97642382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3983764E-02 (-0.2806407E-03)
number of electron 559.9999621 magnetization
augmentation part 41.6821877 magnetization
Broyden mixing:
rms(total) = 0.93538E-02 rms(broyden)= 0.93457E-02
rms(prec ) = 0.12172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5833
3.4575 2.4735 2.0909 1.1284 1.1284 0.8984 1.0385 1.0172 1.0172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45870.06062919
-Hartree energ DENC = -77773.28698362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77732243
PAW double counting = 82438.39147558 -82041.83414673
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5298.81360599
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97654230 eV
energy without entropy = -846.98813815 energy(sigma->0) = -846.98040758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4621719E-02 (-0.1113308E-03)
number of electron 559.9999621 magnetization
augmentation part 41.6799687 magnetization
Broyden mixing:
rms(total) = 0.34037E-02 rms(broyden)= 0.33976E-02
rms(prec ) = 0.53558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7016
4.7365 2.7635 2.4892 1.0786 1.0786 1.0777 1.0777 0.9163 0.9163 0.8816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45870.06062919
-Hartree energ DENC = -77781.29243637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81269430
PAW double counting = 82530.26971936 -82133.72014567
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5290.84039166
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98116402 eV
energy without entropy = -846.99275986 energy(sigma->0) = -846.98502930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2364271E-02 (-0.4299389E-04)
number of electron 559.9999621 magnetization
augmentation part 41.6788326 magnetization
Broyden mixing:
rms(total) = 0.36474E-02 rms(broyden)= 0.36460E-02
rms(prec ) = 0.43236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7173
5.3221 2.8318 2.4705 1.0319 1.0319 1.2311 1.0265 1.0265 1.1105 0.9421
0.8657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45870.06062919
-Hartree energ DENC = -77785.61010847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81740068
PAW double counting = 82553.01794982 -82156.47250202
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5286.52566433
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98352829 eV
energy without entropy = -846.99512414 energy(sigma->0) = -846.98739357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1080927E-02 (-0.2054974E-04)
number of electron 559.9999621 magnetization
augmentation part 41.6789407 magnetization
Broyden mixing:
rms(total) = 0.24692E-02 rms(broyden)= 0.24674E-02
rms(prec ) = 0.29317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7157
5.6202 2.8287 2.4551 1.3708 1.2444 1.2444 0.9989 0.9989 1.0515 1.0515
0.8618 0.8618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45870.06062919
-Hartree energ DENC = -77786.81205424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81239082
PAW double counting = 82536.93720189 -82140.39266167
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5285.31888205
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98460922 eV
energy without entropy = -846.99620506 energy(sigma->0) = -846.98847450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.6701595E-03 (-0.2823558E-05)
number of electron 559.9999621 magnetization
augmentation part 41.6791908 magnetization
Broyden mixing:
rms(total) = 0.13450E-02 rms(broyden)= 0.13447E-02
rms(prec ) = 0.17153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8603
6.8038 3.1777 2.5234 2.4877 0.9733 0.9733 1.1840 1.1840 1.0415 1.0415
0.8753 0.9592 0.9592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45870.06062919
-Hartree energ DENC = -77787.46704974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80941195
PAW double counting = 82526.43897399 -82129.89505522
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5284.66095638
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98527938 eV
energy without entropy = -846.99687522 energy(sigma->0) = -846.98914466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5480729E-03 (-0.4092086E-05)
number of electron 559.9999621 magnetization
augmentation part 41.6795583 magnetization
Broyden mixing:
rms(total) = 0.68819E-03 rms(broyden)= 0.68738E-03
rms(prec ) = 0.84012E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8529
7.0740 3.4165 2.6066 2.4880 0.9894 0.9894 1.2019 1.2019 1.0257 1.0257
0.8712 0.8712 1.0897 1.0897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45870.06062919
-Hartree energ DENC = -77788.18281705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80685611
PAW double counting = 82519.74820620 -82123.20505993
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5283.94240880
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98582745 eV
energy without entropy = -846.99742330 energy(sigma->0) = -846.98969273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.9760675E-04 (-0.2857511E-05)
number of electron 559.9999621 magnetization
augmentation part 41.6792862 magnetization
Broyden mixing:
rms(total) = 0.63147E-03 rms(broyden)= 0.63046E-03
rms(prec ) = 0.70962E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8220
7.3402 3.5727 2.8165 2.4770 1.2540 1.2540 0.9836 0.9836 1.2322 0.9230
0.9230 1.0155 1.0155 0.8184 0.7213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45870.06062919
-Hartree energ DENC = -77788.33510130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80943770
PAW double counting = 82521.09672923 -82124.55362531
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5283.79276140
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98592506 eV
energy without entropy = -846.99752090 energy(sigma->0) = -846.98979034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3929768E-04 (-0.3499013E-06)
number of electron 559.9999621 magnetization
augmentation part 41.6794057 magnetization
Broyden mixing:
rms(total) = 0.56167E-03 rms(broyden)= 0.56163E-03
rms(prec ) = 0.60883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8362
7.4604 3.8304 2.8325 2.4502 1.7860 1.2103 1.2103 1.0540 1.0540 0.8621
0.8845 0.8845 0.9657 0.9657 0.9644 0.9644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45870.06062919
-Hartree energ DENC = -77788.39476249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80952156
PAW double counting = 82520.64026487 -82124.09604398
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5283.73434033
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98596436 eV
energy without entropy = -846.99756020 energy(sigma->0) = -846.98982964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2000956E-04 (-0.2087273E-06)
number of electron 559.9999621 magnetization
augmentation part 41.6794508 magnetization
Broyden mixing:
rms(total) = 0.26983E-03 rms(broyden)= 0.26975E-03
rms(prec ) = 0.30250E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8982
7.7504 4.6350 2.9283 2.5002 2.2305 0.9869 0.9869 1.2007 1.2007 0.9948
0.9948 1.0358 1.0358 1.0400 1.0400 0.8543 0.8543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45870.06062919
-Hartree energ DENC = -77788.44212405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81000753
PAW double counting = 82522.96853495 -82126.42370732
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5283.68809150
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98598436 eV
energy without entropy = -846.99758021 energy(sigma->0) = -846.98984965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7802424E-05 (-0.1757497E-06)
number of electron 559.9999621 magnetization
augmentation part 41.6794508 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45870.06062919
-Hartree energ DENC = -77788.49697767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81072767
PAW double counting = 82523.43736912 -82126.89234579
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5283.63416151
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98599217 eV
energy without entropy = -846.99758801 energy(sigma->0) = -846.98985745
--------------------------------------------------------------------------------------------------------
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 -90.3229 2 -90.3081 3 -90.2597 4 -89.9480 5 -90.0926
6 -90.2221 7 -90.4509 8 -90.1991 9 -90.2503 10 -90.3379
11 -89.9194 12 -90.4621 13 -90.2092 14 -90.3953 15 -90.4705
16 -90.2891 17 -91.2261 18 -89.9622 19 -90.4188 20 -90.1936
21 -90.4933 22 -90.2574 23 -90.1808 24 -90.6752 25 -89.9403
26 -90.6007 27 -90.1870 28 -91.2160 29 -90.8354 30 -90.6553
31 -90.5943 32 -75.4314 33 -76.3318 34 -76.1564 35 -76.0335
36 -76.4458 37 -76.1420 38 -76.1484 39 -75.9514 40 -76.0585
41 -76.2733 42 -76.0675 43 -75.7478 44 -76.2077 45 -76.3387
46 -76.2076 47 -76.7694 48 -75.4604 49 -75.9974 50 -76.1079
51 -76.1705 52 -76.4112 53 -76.2318 54 -76.1641 55 -76.2354
56 -76.0458 57 -76.3650 58 -76.0467 59 -76.3911 60 -76.1335
61 -76.0844 62 -76.5744 63 -75.4610 64 -76.5284 65 -76.1377
66 -76.9551 67 -76.4986 68 -76.4484 69 -76.1226 70 -76.6382
71 -76.0694 72 -76.3967 73 -76.0541 74 -76.5665 75 -76.2847
76 -76.8316 77 -76.3012 78 -76.4111 79 -75.4866 80 -76.1303
81 -76.0926 82 -76.5669 83 -76.4794 84 -76.2613 85 -76.1652
86 -76.9690 87 -76.0446 88 -76.5595 89 -76.0358 90 -76.5086
91 -76.1915 92 -76.3181 93 -76.2005 94 -76.4878 95 -76.5926
96 -76.5732 97 -76.3615 98 -76.4085 99 -76.0851 100 -76.3521
101 -74.6728 102 -38.9191 103 -40.6533 104 -38.9544 105 -40.6034
106 -38.9338 107 -40.7020 108 -38.9616 109 -40.6793 110 -40.5170
111 -40.3416 112 -40.6344 113 -40.2870 114 -40.1712 115 -40.5266
116 -38.8812 117 -38.5139
E-fermi : -1.1995 XC(G=0): -6.1473 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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258 -3.1378 2.00000
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263 -3.0390 2.00000
264 -3.0174 2.00000
265 -3.0006 2.00000
266 -2.9797 2.00000
267 -2.9724 2.00000
268 -2.9491 2.00000
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271 -2.8177 2.00000
272 -2.7593 2.00000
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276 -2.5543 2.00000
277 -2.4981 2.00000
278 -2.4873 2.00000
279 -2.4197 2.00000
280 -1.3679 2.00005
281 2.5143 -0.00000
282 3.1384 -0.00000
283 3.6182 -0.00000
284 3.9787 -0.00000
285 4.3352 0.00000
286 4.4765 0.00000
287 4.5081 0.00000
288 4.5488 0.00000
289 4.6004 0.00000
290 4.8148 0.00000
291 4.8310 0.00000
292 5.0683 0.00000
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294 5.1899 0.00000
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296 5.2852 0.00000
297 5.3289 0.00000
298 5.3834 0.00000
299 5.4426 0.00000
300 5.4734 0.00000
301 5.5930 0.00000
302 5.6106 0.00000
303 5.7075 0.00000
304 5.7205 0.00000
305 5.8513 0.00000
306 5.9032 0.00000
307 5.9504 0.00000
308 6.0020 0.00000
309 6.0732 0.00000
310 6.1003 0.00000
311 6.1901 0.00000
312 6.2213 0.00000
313 6.2404 0.00000
314 6.2419 0.00000
315 6.3261 0.00000
316 6.3498 0.00000
317 6.3562 0.00000
318 6.4117 0.00000
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320 6.5135 0.00000
321 6.5182 0.00000
322 6.5514 0.00000
323 6.5790 0.00000
324 6.5865 0.00000
325 6.6278 0.00000
326 6.6489 0.00000
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331 6.8067 0.00000
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335 6.9020 0.00000
336 6.9251 0.00000
337 6.9583 0.00000
338 7.0055 0.00000
339 7.0369 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.212 26.809 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.809 37.416 -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
13.356 -7.077 0.200 0.017 0.075 -0.082 -0.008 -0.033
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0.017 -0.012 0.058 6.440 0.023 -0.015 -2.147 -0.009
0.075 -0.042 -0.119 0.023 5.975 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.015 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.666
------------------------ 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 57497.10312 57448.06797-69075.29904 -90.07232 430.20802 -170.39002
Hartree 67426.01886 67139.35997-56776.76394 -2.68258 462.38208 -111.09246
E(xc) -2610.96114 -2609.48440 -2611.02512 0.58245 -0.13045 -0.43993
Local ************************117947.04899 96.47430 -911.46364 248.32649
n-local -800.20984 -795.25377 -781.44978 -10.82116 -4.76926 0.81956
augment 335.31321 332.17959 329.77528 0.99127 1.66837 1.99550
Kinetic 10530.03916 10479.41404 10440.79396 12.91455 25.23926 28.38084
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.8761052 -23.6433322 -43.3224494 7.3865239 3.1343792 -2.4000088
in kB -12.1548736 -17.0289123 -31.2026318 5.3200820 2.2575104 -1.7285862
external PRESSURE = -20.1288059 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
-----------------------------------------------------------------------------------------------
0.474E+01 0.110E+02 0.733E+02 -.428E+01 -.102E+02 -.732E+02 -.445E+00 -.738E+00 -.376E-01 -.320E-04 -.115E-03 -.246E-03
0.234E+01 0.781E+01 0.231E+03 -.250E+01 -.761E+01 -.231E+03 0.829E-01 -.257E+00 -.302E+00 -.149E-04 -.567E-04 0.159E-03
0.453E+02 0.566E+02 -.456E+03 -.452E+02 -.576E+02 0.456E+03 -.193E+00 0.104E+01 -.549E-01 0.533E-04 -.263E-03 0.434E-03
0.244E+01 -.907E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.271E+01 0.147E+01 0.191E-04 0.408E-04 0.110E-03
0.177E+02 -.515E+00 -.774E+02 -.149E+02 0.184E+01 0.780E+02 -.285E+01 -.796E+00 -.113E+01 -.820E-04 -.335E-04 -.407E-03
0.816E+01 0.273E+00 0.375E+03 -.798E+01 -.928E-01 -.375E+03 -.184E+00 -.166E+00 0.297E+00 -.439E-04 -.495E-04 0.355E-03
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0.901E+02 -.465E+02 0.891E+03 -.116E+03 0.421E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.195E-03 -.359E-03 -.107E-04
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.151E-04 -.840E-04 -.356E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.167E-04 -.370E-04 -.750E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.382E-04 -.515E-04 -.106E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.179E-04 0.789E-04 -.155E-03
-.341E+02 0.380E+02 -.267E+02 0.399E+02 -.410E+02 0.222E+02 -.580E+01 0.293E+01 0.443E+01 0.929E-05 -.531E-04 0.105E-04
0.454E+02 0.546E+02 -.965E+02 -.512E+02 -.592E+02 0.932E+02 0.579E+01 0.463E+01 0.333E+01 -.793E-05 -.993E-04 0.687E-04
0.468E+02 -.766E+02 -.146E+03 -.517E+02 0.833E+02 0.146E+03 0.495E+01 -.670E+01 0.450E+00 -.618E-04 -.624E-04 0.145E-03
-.251E+02 0.750E+02 -.163E+03 0.276E+02 -.828E+02 0.164E+03 -.249E+01 0.775E+01 -.526E+00 0.354E-04 -.131E-04 0.259E-03
0.350E+02 -.303E+01 -.198E+03 -.394E+02 0.468E+00 0.205E+03 0.453E+01 0.254E+01 -.643E+01 0.941E-06 0.583E-04 0.319E-03
-.898E+02 0.263E+01 -.159E+03 0.973E+02 -.273E+01 0.160E+03 -.791E+01 0.184E+00 -.143E+01 -.447E-04 0.664E-04 0.143E-03
-.549E+02 0.256E+02 -.127E+03 0.635E+02 -.305E+02 0.128E+03 -.762E+01 0.442E+01 -.649E+00 -.145E-03 0.764E-04 0.137E-03
0.317E+02 -.286E+02 -.615E+02 -.330E+02 0.289E+02 0.547E+02 0.125E+01 -.302E+00 0.761E+01 -.569E-04 0.638E-04 0.286E-03
-----------------------------------------------------------------------------------------------
-.141E+03 -.270E+02 0.100E+03 0.746E-12 0.643E-12 0.357E-11 0.141E+03 0.271E+02 -.100E+03 -.662E-03 0.116E-02 0.240E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.016407 0.073820 0.053838
3.64319 1.18663 7.19093 -0.077702 -0.052682 -0.089806
2.94541 0.85335 14.25715 -0.062355 -0.027428 -0.075904
0.98016 3.85214 3.50165 -0.002869 -0.024473 -0.042280
0.91191 3.70066 10.83196 -0.052864 0.523191 -0.581979
3.42637 3.59238 5.35134 -0.006175 0.013563 -0.096460
3.36442 3.36359 12.56159 0.032488 0.054611 0.114507
1.25716 6.12920 8.94385 -0.105967 -0.229724 0.214713
3.70061 6.06168 7.17946 -0.039326 -0.001113 0.026592
3.26186 5.73547 14.51438 -0.101413 0.030949 -0.151249
1.10768 8.70983 3.42919 -0.002354 -0.006734 -0.053126
0.86185 8.51466 10.85531 0.388331 -0.186800 -0.032743
3.50580 8.47334 5.34819 -0.024555 -0.026674 -0.099952
3.37601 8.16513 12.63565 0.079543 -0.165551 0.084707
6.08976 1.66641 9.05526 0.029285 -0.054340 -0.236328
8.47391 0.94253 7.21552 0.073137 -0.037237 -0.124240
7.93198 1.18186 14.44945 0.098035 0.016529 -0.057972
5.81565 3.57445 3.47499 0.049960 -0.007628 -0.028566
5.84833 4.11701 10.79491 -0.245570 0.863066 -0.199228
8.25403 3.36542 5.37144 0.011137 0.062777 -0.103339
8.17537 3.43692 12.55412 -0.022139 0.009119 -0.015029
6.16166 6.59339 9.01815 -0.054788 -0.083311 0.093685
8.53625 5.87040 7.14229 0.058965 0.019643 0.007219
7.97889 6.39212 15.22903 0.014365 -0.081788 -0.097476
5.88685 8.45173 3.45303 0.041537 0.001129 -0.016180
5.75108 8.99104 10.84739 0.375607 -0.646659 0.571076
8.35242 8.26439 5.29994 0.008731 0.013500 -0.125993
8.20542 8.33717 12.75548 0.000348 0.072037 -0.061957
9.40779 3.76501 15.25244 0.000725 -0.069832 0.021691
5.29034 2.09285 15.18547 -0.049559 -0.006906 -0.048640
5.55415 4.98062 16.28183 0.711410 -0.135162 0.311312
0.69799 0.14651 2.41642 -0.012403 -0.017842 0.025342
0.79461 0.27824 10.26788 -0.111918 -0.010205 -0.034822
2.93808 2.34424 6.28344 0.006433 0.004113 0.041954
2.91861 1.81325 12.92864 -0.029772 -0.060329 0.013885
1.50512 2.61629 2.51596 0.002305 0.039263 0.015762
1.52236 2.69321 9.71735 -0.026243 -0.159664 -0.061310
4.07524 4.76882 6.27120 0.021247 -0.066610 -0.000652
3.50612 4.24193 13.94164 0.061020 -0.039284 -0.021197
4.53334 3.00847 4.30796 0.029673 -0.021611 0.017817
4.37021 3.65170 11.25589 -0.504540 -0.667918 1.204376
2.17067 4.24195 4.54961 -0.035306 0.020032 0.025890
1.93846 3.96555 12.02580 -0.006157 0.015724 -0.019443
2.60550 0.68284 8.34240 0.021738 -0.005031 -0.008301
1.47432 0.67804 14.93608 -0.016452 -0.013987 -0.039185
0.13701 1.40821 7.86991 -0.032165 0.026723 -0.016860
8.73658 2.23961 15.42788 -0.008823 0.036641 0.006454
0.49536 5.06854 2.56549 -0.005759 -0.019029 0.028675
0.69133 5.13438 10.09884 -0.284267 0.167383 -0.470131
3.00486 7.23003 6.27931 -0.013266 0.046348 -0.000429
3.72227 6.70303 13.26315 0.140750 0.098219 0.099096
1.61609 7.42942 2.49391 0.003989 0.005812 0.027486
1.40408 7.58213 9.65039 -0.035148 0.135485 0.045430
4.11017 9.66701 6.28089 0.020310 -0.021764 0.030879
3.67188 9.20487 13.84938 0.001996 0.033322 0.005277
4.64460 7.88531 4.34328 0.009716 0.003306 0.039919
4.28641 8.47814 11.32577 0.101410 -0.089699 0.035358
2.27596 9.10900 4.49739 -0.010281 0.024064 0.041294
1.82739 8.40122 12.17028 0.027915 -0.089844 -0.015772
2.70045 5.62431 8.39224 0.062277 0.019669 -0.061788
0.28041 6.25708 7.65577 -0.009951 0.063940 -0.072041
8.96375 5.22109 15.92391 0.101772 -0.037105 0.024298
5.43753 9.62382 2.44379 0.010919 -0.013162 0.019060
5.60880 0.78033 10.33861 0.066553 -0.057286 0.253422
7.96584 1.89758 6.00423 -0.025649 0.020953 0.046936
7.65382 1.95553 13.02755 0.012011 -0.008613 0.029590
6.33914 2.30596 2.53196 -0.011820 0.025599 0.012234
6.42018 3.16217 9.60558 0.081397 -0.050166 0.205344
8.56655 4.33340 6.63840 -0.010818 -0.084744 -0.025544
9.00374 4.16769 13.72405 0.058728 0.017783 0.003726
9.50238 3.20729 4.35038 0.047489 -0.033502 0.009216
9.22310 3.17975 11.40751 1.095382 -0.326267 -1.727185
6.98005 3.94776 4.55312 -0.039390 0.011610 0.021656
6.88270 4.24189 12.04996 0.002601 -0.004759 -0.020465
7.39455 0.94838 8.42524 -0.095449 0.026150 0.089248
6.50439 0.95671 15.23833 0.062931 -0.114901 -0.007999
4.95317 1.81032 7.91203 0.080566 0.017495 0.097904
3.83161 1.46345 15.50078 -0.009515 -0.000523 0.014837
5.40081 4.76328 2.47208 -0.007143 -0.004765 -0.001942
5.72889 5.64051 10.25825 -0.196051 0.055936 -0.327286
8.05086 6.77733 5.88571 -0.032776 0.037194 0.013281
8.19770 6.99830 13.70395 0.125811 -0.026580 -0.014689
6.37924 7.16884 2.51406 0.010851 0.019680 0.020266
6.31915 8.09314 9.62248 -0.010576 0.126629 -0.042472
8.66875 9.20291 6.59193 0.011760 -0.020319 0.028118
8.64607 9.53082 13.90523 -0.016494 0.073445 0.040795
9.59971 8.13111 4.27945 0.058808 -0.028641 0.027111
9.12757 8.07245 11.38136 -0.684876 0.433328 1.625890
7.08244 8.86113 4.48485 -0.048249 0.037443 0.007712
6.75791 8.82735 12.16135 0.013554 -0.008232 -0.008668
7.56425 6.05952 8.42406 -0.025101 -0.006251 0.004333
6.54121 5.64223 15.15828 -0.180684 -0.196586 -0.072992
5.06937 6.63853 7.82524 0.013640 0.021185 -0.037704
4.13436 5.70513 15.94501 -0.583378 0.234218 -0.264615
5.53406 3.34842 16.16481 0.125580 0.036660 -0.041096
5.26259 2.56931 13.60605 -0.043182 -0.048437 -0.126241
8.06435 7.56939 16.35556 0.048613 0.038143 0.084193
1.18447 3.57048 15.78510 -0.015267 -0.007378 -0.018028
1.74456 6.26787 14.79063 0.067158 0.047411 0.249720
6.10561 5.22606 17.82928 -0.200452 0.271079 -0.426277
3.70453 6.64050 18.63868 -1.032722 0.597001 -0.805431
1.00570 1.09031 2.51267 0.003300 -0.016376 -0.014669
1.94674 2.90037 1.69924 0.007618 -0.015853 -0.006850
0.93543 5.96285 2.56643 0.010477 0.011434 -0.013143
2.04724 7.67811 1.65985 0.000470 -0.017060 0.000286
5.77267 0.81621 2.53088 0.002987 -0.015431 -0.029255
6.71537 2.57148 1.67677 0.000038 -0.012475 0.000982
5.77530 5.68547 2.53725 0.013477 0.018499 -0.012946
6.76885 7.42156 1.66092 0.003564 -0.020139 0.001836
5.99728 2.19309 13.07420 0.045899 -0.038062 -0.070913
0.79167 0.12117 14.51202 -0.007956 0.009599 0.008934
7.47869 8.33878 16.27220 -0.020876 0.030498 0.001028
1.46251 2.63277 15.83387 0.000274 -0.000236 0.000913
1.23031 5.95171 15.55520 0.152945 -0.028007 0.081511
7.07558 5.19713 17.97141 -0.458646 0.085784 -0.095418
4.52875 6.15854 18.68462 0.989337 -0.483401 0.330165
3.56552 6.66818 17.65669 -0.080141 0.053383 0.813430
-----------------------------------------------------------------------------------
total drift: 0.068162 0.108681 0.024990
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.9859921671 eV
energy without entropy= -846.9975880118 energy(sigma->0) = -846.98985745
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.502 2.119
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.471 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.619 0.956 0.482 2.057
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.114
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 0.620 0.951 0.475 2.046
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.951 0.475 2.046
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 1.944
29 0.623 0.957 0.475 2.055
30 0.629 0.984 0.501 2.114
31 0.623 0.964 0.486 2.073
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.220
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 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
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 2.984 0.005 4.223
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 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.950 0.006 4.197
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 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 2.957 0.007 4.204
77 1.231 3.005 0.005 4.241
78 1.244 2.971 0.008 4.223
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 2.949 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
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 2.988 0.006 4.234
93 1.231 3.007 0.005 4.242
94 1.237 2.970 0.006 4.213
95 1.233 2.996 0.005 4.234
96 1.245 2.987 0.010 4.242
97 1.243 2.959 0.011 4.212
98 1.245 2.958 0.011 4.214
99 1.242 2.962 0.010 4.215
100 1.238 2.953 0.010 4.201
101 1.251 2.936 0.016 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 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.148 0.006 0.000 0.154
116 0.162 0.006 0.000 0.169
117 0.151 0.005 0.000 0.157
--------------------------------------------------
tot 108.13 239.32 16.12 363.56
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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): 1044.145
User time (sec): 864.351
System time (sec): 179.793
Elapsed time (sec): 1045.700
Maximum memory used (kb): 945284.
Average memory used (kb): N/A
Minor page faults: 297851
Major page faults: 0
Voluntary context switches: 23141