iterations/neb0_image02_iter30_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 05:30:50
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 1.65
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.345 0.536- 43 1.64 39 1.64 35 1.65 41 1.67
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.334 0.589 0.619- 39 1.62 99 1.63 51 1.65 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 1.62 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 1.67 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 1.62 92 1.64 95 1.64 100 1.67
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 1.62
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 26 1.62 14 1.63
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.862 0.520- 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 1.67 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 1.65
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 0.841 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 0.693 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 0.425 0.585 0.681- 31 1.62 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 0.121 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 1.67
101 0.380 0.682 0.795- 116 0.95 117 0.98
102 0.103 0.112 0.107- 32 1.00
103 0.200 0.298 0.073- 36 0.97
104 0.096 0.612 0.110- 48 1.00
105 0.210 0.788 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.264 0.072- 67 0.97
108 0.593 0.583 0.108- 79 1.00
109 0.695 0.762 0.071- 83 0.97
110 0.615 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 0.727 0.533 0.767- 100 0.98
116 0.464 0.632 0.797- 101 0.95
117 0.366 0.684 0.754- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.128209070 0.127878220 0.385805960
0.373878220 0.121776770 0.306941700
0.302291890 0.087586940 0.608562850
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345241150 0.345233000 0.536209270
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334485260 0.588670070 0.619437120
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.346357030 0.838070750 0.539321800
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814051490 0.121259440 0.616765320
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.838954710 0.352672100 0.535848480
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.818641320 0.655948840 0.650078670
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842014140 0.855593520 0.544449560
0.965485440 0.386314950 0.651027000
0.542916930 0.214842050 0.648224000
0.569575530 0.511463990 0.695080810
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299536910 0.186117310 0.551855560
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.359639610 0.435443690 0.595049880
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198893310 0.406970510 0.513320090
0.267386660 0.070075480 0.356091680
0.151344500 0.069562120 0.637578500
0.014060210 0.144516440 0.335923740
0.896648210 0.229794270 0.658528470
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.381560390 0.687837430 0.565973730
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376827960 0.944615730 0.591154570
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187472290 0.862311550 0.519503710
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.919901170 0.535842800 0.679731000
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785422370 0.200671340 0.556068590
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.923963610 0.427653970 0.585799940
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706288410 0.435313680 0.514354240
0.758857240 0.097326340 0.359627710
0.667545120 0.098143320 0.650462740
0.508313220 0.185781620 0.337721450
0.393226770 0.150275100 0.661677030
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.841043080 0.718108870 0.584977140
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887250090 0.978029050 0.593542810
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693483510 0.905896090 0.519105600
0.776272950 0.621851440 0.359577360
0.671048430 0.579193180 0.647065710
0.520238550 0.681272050 0.334016810
0.424594180 0.585427490 0.680608980
0.567814800 0.343765030 0.690056280
0.540084510 0.263782510 0.580808510
0.827665900 0.776900100 0.698158040
0.121489410 0.366429640 0.673797650
0.178540010 0.643103850 0.631101740
0.627150600 0.535621620 0.761280000
0.379713890 0.681692700 0.795493890
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
0.615418870 0.225087910 0.558103650
0.081317160 0.012431900 0.619440520
0.767421570 0.855772000 0.694556030
0.150053560 0.270261270 0.675868070
0.126127420 0.610833350 0.663886690
0.726920840 0.533180060 0.767336340
0.464061350 0.632233530 0.797185050
0.366266120 0.684246030 0.754003530
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
0.30229189 0.08758694 0.60856285
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34524115 0.34523300 0.53620927
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33448526 0.58867007 0.61943712
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34635703 0.83807075 0.53932180
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81405149 0.12125944 0.61676532
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83895471 0.35267210 0.53584848
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81864132 0.65594884 0.65007867
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84201414 0.85559352 0.54444956
0.96548544 0.38631495 0.65102700
0.54291693 0.21484205 0.64822400
0.56957553 0.51146399 0.69508081
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29953691 0.18611731 0.55185556
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35963961 0.43544369 0.59504988
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19889331 0.40697051 0.51332009
0.26738666 0.07007548 0.35609168
0.15134450 0.06956212 0.63757850
0.01406021 0.14451644 0.33592374
0.89664821 0.22979427 0.65852847
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38156039 0.68783743 0.56597373
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37682796 0.94461573 0.59115457
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18747229 0.86231155 0.51950371
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.91990117 0.53584280 0.67973100
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78542237 0.20067134 0.55606859
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92396361 0.42765397 0.58579994
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70628841 0.43531368 0.51435424
0.75885724 0.09732634 0.35962771
0.66754512 0.09814332 0.65046274
0.50831322 0.18578162 0.33772145
0.39322677 0.15027510 0.66167703
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84104308 0.71810887 0.58497714
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88725009 0.97802905 0.59354281
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69348351 0.90589609 0.51910560
0.77627295 0.62185144 0.35957736
0.67104843 0.57919318 0.64706571
0.52023855 0.68127205 0.33401681
0.42459418 0.58542749 0.68060898
0.56781480 0.34376503 0.69005628
0.54008451 0.26378251 0.58080851
0.82766590 0.77690010 0.69815804
0.12148941 0.36642964 0.67379765
0.17854001 0.64310385 0.63110174
0.62715060 0.53562162 0.76128000
0.37971389 0.68169270 0.79549389
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
0.61541887 0.22508791 0.55810365
0.08131716 0.01243190 0.61944052
0.76742157 0.85577200 0.69455603
0.15005356 0.27026127 0.67586807
0.12612742 0.61083335 0.66388669
0.72692084 0.53318006 0.76733634
0.46406135 0.63223353 0.79718505
0.36626612 0.68424603 0.75400353
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94562891 0.85347517 14.25721571
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36414024 3.36406083 12.56213919
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.25933141 5.73618954 14.51197463
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37501373 8.16642957 12.63505855
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93237822 1.18159079 14.44938055
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17504316 3.43654980 12.55368672
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.97710299 6.39177540 15.22983506
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20485522 8.33717705 12.75519007
9.40799908 3.76437649 15.25205223
5.29035630 2.09348968 15.18638444
5.55012623 4.98386879 16.28413079
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91878350 1.81358663 12.92869547
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50444344 4.24310266 13.94063817
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93808006 3.96565088 12.02589881
2.60550118 0.68283790 8.34240193
1.47474924 0.67783556 14.93698507
0.13700719 1.40821444 7.86991389
8.73722709 2.23918890 15.42779427
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.71804654 6.70250803 13.25945143
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67193223 9.20463795 13.84938010
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82678998 8.40263968 12.17076668
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.96381137 5.22142371 15.92452035
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65340691 1.95540575 13.02739698
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00339708 4.16719713 13.72393354
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88230028 4.24183580 12.05012654
7.39454778 0.94837900 8.42524291
6.50477326 0.95633992 15.23883292
4.95316668 1.81031556 7.91203006
3.83172748 1.46432866 15.50155772
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.19539291 6.99748262 13.70465724
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64564880 9.53022803 13.90533102
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75752524 8.82734139 12.16143988
7.56425203 6.05951942 8.42406333
6.53891064 5.64384369 15.15924839
5.06937091 6.63853286 7.82523894
4.13738156 5.70459280 15.94508939
5.53296911 3.34975646 16.16641771
5.26275629 2.57038119 13.60699591
8.06504138 7.57036318 16.35622315
1.18383169 3.57060767 15.78551573
1.73975099 6.26660971 14.78524961
6.11115613 5.21926846 17.83502423
3.70005365 6.64263181 18.63657630
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
5.99683840 2.19332862 13.07507372
0.79238043 0.12114041 14.51205428
7.47800135 8.33891622 16.27183641
1.46216991 2.63351230 15.83402087
1.22902594 5.95215563 15.55332493
7.08334928 5.19547712 17.97691023
4.52196229 6.16068583 18.67619625
3.56901428 6.66751228 17.66455342
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4232476E+04 (-0.2386487E+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 = 45863.90427953
-Hartree energ DENC = -75968.82560836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89200876
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00625427
eigenvalues EBANDS = -1935.54845893
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.47588313 eV
energy without entropy = 4232.48213740 energy(sigma->0) = 4232.47796789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663004E+04 (-0.4562203E+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 = 45863.90427953
-Hartree energ DENC = -75968.82560836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89200876
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01811690
eigenvalues EBANDS = -6598.57662810
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.52791487 eV
energy without entropy = -430.54603176 energy(sigma->0) = -430.53395383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5127670E+03 (-0.5105740E+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 = 45863.90427953
-Hartree energ DENC = -75968.82560836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89200876
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01536101
eigenvalues EBANDS = -7111.34082793
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.29487058 eV
energy without entropy = -943.31023159 energy(sigma->0) = -943.29999092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220493E+02 (-0.1215950E+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 = 45863.90427953
-Hartree energ DENC = -75968.82560836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89200876
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01498850
eigenvalues EBANDS = -7123.54538730
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.49980246 eV
energy without entropy = -955.51479096 energy(sigma->0) = -955.50479863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4015205E+00 (-0.4009782E+00)
number of electron 559.9999540 magnetization
augmentation part 51.8928221 magnetization
Broyden mixing:
rms(total) = 0.81252E+01 rms(broyden)= 0.81196E+01
rms(prec ) = 0.84370E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.90427953
-Hartree energ DENC = -75968.82560836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89200876
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01488241
eigenvalues EBANDS = -7123.94680172
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.90132298 eV
energy without entropy = -955.91620539 energy(sigma->0) = -955.90628378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081224E+03 (-0.4710226E+02)
number of electron 559.9999616 magnetization
augmentation part 42.2485069 magnetization
Broyden mixing:
rms(total) = 0.37648E+01 rms(broyden)= 0.37625E+01
rms(prec ) = 0.37974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
1.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.90427953
-Hartree energ DENC = -77273.07264078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.87338066
PAW double counting = 45910.39344244 -45513.76376866
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5771.84237528
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.77891522 eV
energy without entropy = -847.79051110 energy(sigma->0) = -847.78278051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4664980E+00 (-0.1441871E+01)
number of electron 559.9999620 magnetization
augmentation part 41.5696184 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= 1.2783
1.2783 1.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.90427953
-Hartree energ DENC = -77479.91658261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.02300714
PAW double counting = 65571.32279933 -65174.36276537
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5576.01192207
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.31241723 eV
energy without entropy = -847.32401307 energy(sigma->0) = -847.31628251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3307602E+00 (-0.9624481E-01)
number of electron 559.9999618 magnetization
augmentation part 41.7816900 magnetization
Broyden mixing:
rms(total) = 0.59398E+00 rms(broyden)= 0.59396E+00
rms(prec ) = 0.61114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
1.0864 1.0864 2.5023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.90427953
-Hartree energ DENC = -77575.62326100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.98992554
PAW double counting = 75599.11282565 -75202.21300790
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5483.88118568
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98165703 eV
energy without entropy = -846.99325287 energy(sigma->0) = -846.98552231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4272628E-01 (-0.4091138E-01)
number of electron 559.9999619 magnetization
augmentation part 41.7074983 magnetization
Broyden mixing:
rms(total) = 0.85755E-01 rms(broyden)= 0.85710E-01
rms(prec ) = 0.95954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5014
2.5200 1.0377 1.0377 1.4103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.90427953
-Hartree energ DENC = -77698.51672691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.90330159
PAW double counting = 83451.81659388 -83055.48910738
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5366.28603830
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93893075 eV
energy without entropy = -846.95052659 energy(sigma->0) = -846.94279603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.7360640E-02 (-0.7180632E-02)
number of electron 559.9999619 magnetization
augmentation part 41.6638801 magnetization
Broyden mixing:
rms(total) = 0.59246E-01 rms(broyden)= 0.59217E-01
rms(prec ) = 0.67150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3848
2.5539 1.6657 1.0266 1.0266 0.6512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.90427953
-Hartree energ DENC = -77721.07827803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45063753
PAW double counting = 83004.91816605 -82608.55494120
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5344.31492211
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94629139 eV
energy without entropy = -846.95788723 energy(sigma->0) = -846.95015667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3168626E-03 (-0.6584899E-03)
number of electron 559.9999619 magnetization
augmentation part 41.6776201 magnetization
Broyden mixing:
rms(total) = 0.33675E-01 rms(broyden)= 0.33672E-01
rms(prec ) = 0.42156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.5020 2.2392 1.0327 1.0327 1.0148 1.0148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.90427953
-Hartree energ DENC = -77731.34060326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55282927
PAW double counting = 82796.46086368 -82400.01664540
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5334.23609891
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94660825 eV
energy without entropy = -846.95820409 energy(sigma->0) = -846.95047353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1801600E-02 (-0.6873154E-03)
number of electron 559.9999619 magnetization
augmentation part 41.6780009 magnetization
Broyden mixing:
rms(total) = 0.11705E-01 rms(broyden)= 0.11693E-01
rms(prec ) = 0.20518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
2.9415 2.5219 1.1444 1.1444 0.9000 0.9240 0.9240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.90427953
-Hartree energ DENC = -77747.60277958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69183791
PAW double counting = 82477.44131279 -82080.93236324
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5318.17946409
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94840985 eV
energy without entropy = -846.96000569 energy(sigma->0) = -846.95227513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.3477725E-02 (-0.4190474E-03)
number of electron 559.9999619 magnetization
augmentation part 41.6831473 magnetization
Broyden mixing:
rms(total) = 0.13273E-01 rms(broyden)= 0.13267E-01
rms(prec ) = 0.17328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4997
3.1058 2.5431 1.1433 1.1433 1.1410 1.1410 0.8898 0.8898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.90427953
-Hartree energ DENC = -77759.64385456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76114526
PAW double counting = 82376.87461697 -81980.31688521
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5306.25995641
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95188757 eV
energy without entropy = -846.96348342 energy(sigma->0) = -846.95575286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3975542E-02 (-0.2794673E-03)
number of electron 559.9999619 magnetization
augmentation part 41.6828031 magnetization
Broyden mixing:
rms(total) = 0.93086E-02 rms(broyden)= 0.93004E-02
rms(prec ) = 0.12143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5825
3.4612 2.4700 2.0973 1.1232 1.1232 0.9035 1.0361 1.0142 1.0142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.90427953
-Hartree energ DENC = -77766.60098337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78584053
PAW double counting = 82424.12294840 -82027.56363880
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5299.33307624
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95586312 eV
energy without entropy = -846.96745896 energy(sigma->0) = -846.95972840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4602398E-02 (-0.1099631E-03)
number of electron 559.9999619 magnetization
augmentation part 41.6807726 magnetization
Broyden mixing:
rms(total) = 0.33739E-02 rms(broyden)= 0.33679E-02
rms(prec ) = 0.53395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7003
4.7296 2.7614 2.4909 1.0751 1.0751 1.0786 1.0786 0.9159 0.9159 0.8822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.90427953
-Hartree energ DENC = -77774.60797259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82070413
PAW double counting = 82514.97009444 -82118.41779771
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5291.35854016
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96046551 eV
energy without entropy = -846.97206136 energy(sigma->0) = -846.96433080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2373044E-02 (-0.4364666E-04)
number of electron 559.9999619 magnetization
augmentation part 41.6795541 magnetization
Broyden mixing:
rms(total) = 0.36001E-02 rms(broyden)= 0.35987E-02
rms(prec ) = 0.42810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7163
5.3204 2.8278 2.4711 1.0288 1.0288 1.2361 1.0243 1.0243 1.1024 0.9488
0.8663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.90427953
-Hartree energ DENC = -77778.94069495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82588477
PAW double counting = 82537.94335103 -82141.39549288
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5287.02893289
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96283856 eV
energy without entropy = -846.97443440 energy(sigma->0) = -846.96670384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1086064E-02 (-0.1967631E-04)
number of electron 559.9999619 magnetization
augmentation part 41.6796054 magnetization
Broyden mixing:
rms(total) = 0.24261E-02 rms(broyden)= 0.24244E-02
rms(prec ) = 0.28893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7174
5.6184 2.8258 2.4547 1.3682 1.2569 1.2569 0.9977 0.9977 1.0514 1.0514
0.8651 0.8651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.90427953
-Hartree energ DENC = -77780.16246515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82118432
PAW double counting = 82521.75945181 -82125.21265223
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5285.80248974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96392462 eV
energy without entropy = -846.97552047 energy(sigma->0) = -846.96778990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.6708251E-03 (-0.2841429E-05)
number of electron 559.9999619 magnetization
augmentation part 41.6798821 magnetization
Broyden mixing:
rms(total) = 0.13215E-02 rms(broyden)= 0.13212E-02
rms(prec ) = 0.16903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8594
6.8037 3.1703 2.5377 2.4637 0.9741 0.9741 1.1863 1.1863 1.0410 1.0410
0.9587 0.9587 0.8761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.90427953
-Hartree energ DENC = -77780.81300910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81791652
PAW double counting = 82511.35102690 -82114.80480738
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5285.14876875
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96459545 eV
energy without entropy = -846.97619129 energy(sigma->0) = -846.96846073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.5361322E-03 (-0.3860932E-05)
number of electron 559.9999619 magnetization
augmentation part 41.6802411 magnetization
Broyden mixing:
rms(total) = 0.67176E-03 rms(broyden)= 0.67099E-03
rms(prec ) = 0.82727E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8548
7.0716 3.4183 2.6084 2.4872 0.9901 0.9901 1.2055 1.2055 1.0273 1.0273
0.8748 0.8748 1.1227 1.0640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.90427953
-Hartree energ DENC = -77781.51901851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81545468
PAW double counting = 82505.12232369 -82108.57692784
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5284.44000997
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96513158 eV
energy without entropy = -846.97672742 energy(sigma->0) = -846.96899686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.9984259E-04 (-0.2806689E-05)
number of electron 559.9999619 magnetization
augmentation part 41.6799860 magnetization
Broyden mixing:
rms(total) = 0.62079E-03 rms(broyden)= 0.61981E-03
rms(prec ) = 0.69834E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8251
7.3460 3.5821 2.8188 2.4766 1.2599 1.2599 0.9839 0.9839 1.2450 1.0164
1.0164 0.9202 0.9202 0.8006 0.7469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.90427953
-Hartree energ DENC = -77781.67328831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81796454
PAW double counting = 82506.19217573 -82109.64680582
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5284.28832393
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96523142 eV
energy without entropy = -846.97682727 energy(sigma->0) = -846.96909670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3903818E-04 (-0.3655907E-06)
number of electron 559.9999619 magnetization
augmentation part 41.6800976 magnetization
Broyden mixing:
rms(total) = 0.56190E-03 rms(broyden)= 0.56186E-03
rms(prec ) = 0.60804E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8385
7.4542 3.8295 2.8336 2.4519 1.8035 1.2160 1.2160 1.0551 1.0551 0.8626
0.8865 0.8865 0.9681 0.9681 0.9646 0.9646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.90427953
-Hartree energ DENC = -77781.73509677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81810637
PAW double counting = 82505.75355010 -82109.20707709
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5284.22779944
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96527046 eV
energy without entropy = -846.97686630 energy(sigma->0) = -846.96913574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1927290E-04 (-0.2099072E-06)
number of electron 559.9999619 magnetization
augmentation part 41.6801372 magnetization
Broyden mixing:
rms(total) = 0.26905E-03 rms(broyden)= 0.26897E-03
rms(prec ) = 0.30105E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9015
7.7526 4.6474 2.9298 2.4987 2.2439 0.9887 0.9887 1.2069 1.2069 0.9998
0.9998 1.0316 1.0316 1.0409 1.0409 0.8585 0.8585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.90427953
-Hartree energ DENC = -77781.78178314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81860690
PAW double counting = 82508.05736161 -82111.51028019
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5284.18224128
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96528973 eV
energy without entropy = -846.97688558 energy(sigma->0) = -846.96915501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7505521E-05 (-0.1800628E-06)
number of electron 559.9999619 magnetization
augmentation part 41.6801372 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.90427953
-Hartree energ DENC = -77781.83547946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81929163
PAW double counting = 82508.51799230 -82111.97071164
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5284.12943644
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96529724 eV
energy without entropy = -846.97689308 energy(sigma->0) = -846.96916252
--------------------------------------------------------------------------------------------------------
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 -90.3244 2 -90.3092 3 -90.2665 4 -89.9484 5 -90.0937
6 -90.2229 7 -90.4550 8 -90.2011 9 -90.2516 10 -90.3672
11 -89.9198 12 -90.4653 13 -90.2100 14 -90.3984 15 -90.4718
16 -90.2902 17 -91.2240 18 -89.9626 19 -90.4186 20 -90.1943
21 -90.4923 22 -90.2587 23 -90.1820 24 -90.6631 25 -89.9407
26 -90.6028 27 -90.1878 28 -91.2170 29 -90.8318 30 -90.6499
31 -90.5899 32 -75.4317 33 -76.3335 34 -76.1573 35 -76.0396
36 -76.4461 37 -76.1434 38 -76.1494 39 -75.9651 40 -76.0591
41 -76.2727 42 -76.0682 43 -75.7495 44 -76.2092 45 -76.3417
46 -76.2088 47 -76.7673 48 -75.4607 49 -75.9989 50 -76.1089
51 -76.1815 52 -76.4116 53 -76.2356 54 -76.1651 55 -76.2446
56 -76.0464 57 -76.3685 58 -76.0474 59 -76.3976 60 -76.1351
61 -76.0860 62 -76.5616 63 -75.4612 64 -76.5298 65 -76.1387
66 -76.9538 67 -76.4986 68 -76.4495 69 -76.1236 70 -76.6348
71 -76.0700 72 -76.3981 73 -76.0546 74 -76.5665 75 -76.2860
76 -76.8250 77 -76.3023 78 -76.4096 79 -75.4867 80 -76.1311
81 -76.0936 82 -76.5563 83 -76.4796 84 -76.2633 85 -76.1662
86 -76.9683 87 -76.0452 88 -76.5619 89 -76.0364 90 -76.5116
91 -76.1928 92 -76.3054 93 -76.2018 94 -76.5120 95 -76.5671
96 -76.5728 97 -76.3496 98 -76.4118 99 -76.0997 100 -76.3229
101 -74.7050 102 -38.9194 103 -40.6534 104 -38.9547 105 -40.6036
106 -38.9339 107 -40.7019 108 -38.9618 109 -40.6793 110 -40.5175
111 -40.3430 112 -40.6206 113 -40.2957 114 -40.1752 115 -40.4796
116 -38.9403 117 -38.6654
E-fermi : -1.2336 XC(G=0): -6.1473 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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250 -3.3117 2.00000
251 -3.2904 2.00000
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253 -3.2352 2.00000
254 -3.2049 2.00000
255 -3.1953 2.00000
256 -3.1812 2.00000
257 -3.1689 2.00000
258 -3.1400 2.00000
259 -3.1117 2.00000
260 -3.0882 2.00000
261 -3.0825 2.00000
262 -3.0621 2.00000
263 -3.0409 2.00000
264 -3.0181 2.00000
265 -3.0004 2.00000
266 -2.9799 2.00000
267 -2.9737 2.00000
268 -2.9511 2.00000
269 -2.8796 2.00000
270 -2.8515 2.00000
271 -2.8198 2.00000
272 -2.7647 2.00000
273 -2.7277 2.00000
274 -2.6990 2.00000
275 -2.6667 2.00000
276 -2.5546 2.00000
277 -2.4986 2.00000
278 -2.4910 2.00000
279 -2.4201 2.00000
280 -1.4020 2.00007
281 2.5150 -0.00000
282 3.1383 -0.00000
283 3.6180 -0.00000
284 3.9710 -0.00000
285 4.3369 0.00000
286 4.4766 0.00000
287 4.5085 0.00000
288 4.5506 0.00000
289 4.5990 0.00000
290 4.8132 0.00000
291 4.8314 0.00000
292 5.0609 0.00000
293 5.1552 0.00000
294 5.1894 0.00000
295 5.2348 0.00000
296 5.2846 0.00000
297 5.3273 0.00000
298 5.3837 0.00000
299 5.4411 0.00000
300 5.4741 0.00000
301 5.5920 0.00000
302 5.6098 0.00000
303 5.7081 0.00000
304 5.7221 0.00000
305 5.8517 0.00000
306 5.9030 0.00000
307 5.9492 0.00000
308 6.0016 0.00000
309 6.0715 0.00000
310 6.1006 0.00000
311 6.1897 0.00000
312 6.2212 0.00000
313 6.2397 0.00000
314 6.2428 0.00000
315 6.3247 0.00000
316 6.3494 0.00000
317 6.3566 0.00000
318 6.4118 0.00000
319 6.4349 0.00000
320 6.5112 0.00000
321 6.5174 0.00000
322 6.5508 0.00000
323 6.5800 0.00000
324 6.5859 0.00000
325 6.6265 0.00000
326 6.6471 0.00000
327 6.6558 0.00000
328 6.7491 0.00000
329 6.7645 0.00000
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331 6.8030 0.00000
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333 6.8455 0.00000
334 6.8711 0.00000
335 6.9033 0.00000
336 6.9248 0.00000
337 6.9546 0.00000
338 7.0023 0.00000
339 7.0360 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9734 2.00000
3 -21.8179 2.00000
4 -21.7241 2.00000
5 -21.7108 2.00000
6 -21.6137 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
19.212 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 57492.09200 57442.17543-69070.55172 -90.17817 428.02584 -169.69090
Hartree 67419.73160 67133.90717-56771.68528 -2.20805 460.76326 -110.66625
E(xc) -2610.97886 -2609.49227 -2611.02011 0.58846 -0.12891 -0.44034
Local ************************117937.74707 95.93578 -907.60641 247.14492
n-local -800.09142 -795.37852 -781.82014 -10.89715 -4.82514 0.84563
augment 335.31194 332.19648 329.76693 1.00305 1.66708 1.99432
Kinetic 10530.08293 10479.66261 10440.72511 13.02243 25.13810 28.41797
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.7610802 -23.7053594 -43.2409553 7.2663557 3.0338253 -2.3946502
in kB -12.0720279 -17.0735868 -31.1439364 5.2335319 2.1850873 -1.7247268
external PRESSURE = -20.0965170 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 -.375E-01 -.335E-04 -.112E-03 -.239E-03
0.234E+01 0.781E+01 0.231E+03 -.250E+01 -.760E+01 -.231E+03 0.826E-01 -.257E+00 -.301E+00 -.140E-04 -.567E-04 0.160E-03
0.451E+02 0.565E+02 -.456E+03 -.450E+02 -.576E+02 0.456E+03 -.167E+00 0.104E+01 -.468E-01 0.518E-04 -.258E-03 0.439E-03
0.244E+01 -.907E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.271E+01 0.147E+01 0.102E-04 0.541E-04 0.975E-04
0.178E+02 -.456E+00 -.773E+02 -.150E+02 0.178E+01 0.779E+02 -.286E+01 -.798E+00 -.114E+01 -.874E-04 -.412E-04 -.399E-03
0.815E+01 0.274E+00 0.375E+03 -.798E+01 -.938E-01 -.375E+03 -.184E+00 -.166E+00 0.298E+00 -.410E-04 -.513E-04 0.350E-03
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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 -.196E-04 -.923E-04 -.394E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.174E-04 -.339E-04 -.820E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.432E-04 -.606E-04 -.157E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.190E-04 0.791E-04 -.162E-03
-.340E+02 0.381E+02 -.267E+02 0.399E+02 -.410E+02 0.222E+02 -.580E+01 0.293E+01 0.444E+01 0.114E-04 -.557E-04 0.946E-05
0.454E+02 0.545E+02 -.964E+02 -.512E+02 -.591E+02 0.931E+02 0.578E+01 0.463E+01 0.333E+01 -.813E-05 -.986E-04 0.703E-04
0.469E+02 -.764E+02 -.146E+03 -.518E+02 0.832E+02 0.146E+03 0.495E+01 -.668E+01 0.459E+00 -.524E-04 -.699E-04 0.148E-03
-.252E+02 0.751E+02 -.163E+03 0.277E+02 -.829E+02 0.164E+03 -.250E+01 0.776E+01 -.525E+00 0.329E-04 -.130E-04 0.258E-03
0.346E+02 -.320E+01 -.198E+03 -.390E+02 0.661E+00 0.205E+03 0.449E+01 0.252E+01 -.645E+01 0.247E-05 0.604E-04 0.314E-03
-.896E+02 0.224E+01 -.158E+03 0.969E+02 -.229E+01 0.160E+03 -.785E+01 0.145E+00 -.142E+01 -.576E-04 0.666E-04 0.141E-03
-.552E+02 0.258E+02 -.127E+03 0.640E+02 -.309E+02 0.128E+03 -.768E+01 0.447E+01 -.586E+00 -.144E-03 0.775E-04 0.134E-03
0.314E+02 -.283E+02 -.599E+02 -.328E+02 0.287E+02 0.523E+02 0.123E+01 -.285E+00 0.793E+01 -.537E-04 0.638E-04 0.290E-03
-----------------------------------------------------------------------------------------------
-.142E+03 -.275E+02 0.990E+02 0.213E-12 -.291E-12 -.853E-12 0.143E+03 0.276E+02 -.990E+02 -.653E-03 0.116E-02 0.239E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.016076 0.074238 0.053113
3.64319 1.18663 7.19093 -0.077516 -0.052460 -0.090485
2.94563 0.85348 14.25722 -0.053659 -0.016620 -0.053839
0.98016 3.85214 3.50165 -0.002923 -0.024470 -0.042955
0.91191 3.70066 10.83196 -0.056764 0.522682 -0.585090
3.42637 3.59238 5.35134 -0.006174 0.013546 -0.097181
3.36414 3.36406 12.56214 0.037320 0.043707 0.072826
1.25716 6.12920 8.94385 -0.106195 -0.232661 0.213465
3.70061 6.06168 7.17946 -0.039098 -0.001224 0.025793
3.25933 5.73619 14.51197 -0.078812 0.040136 -0.094500
1.10768 8.70983 3.42919 -0.002423 -0.006645 -0.053781
0.86185 8.51466 10.85531 0.380433 -0.181398 -0.035778
3.50580 8.47334 5.34819 -0.024519 -0.026587 -0.100730
3.37501 8.16643 12.63506 0.089273 -0.172358 0.073637
6.08976 1.66641 9.05526 0.029140 -0.053734 -0.236551
8.47391 0.94253 7.21552 0.073005 -0.037143 -0.124862
7.93238 1.18159 14.44938 0.081791 0.020269 -0.052352
5.81565 3.57445 3.47499 0.049971 -0.007619 -0.029431
5.84833 4.11701 10.79491 -0.249308 0.862522 -0.199381
8.25403 3.36542 5.37144 0.011025 0.062830 -0.104089
8.17504 3.43655 12.55369 -0.021778 0.014908 0.000299
6.16166 6.59339 9.01815 -0.055010 -0.084588 0.093576
8.53625 5.87040 7.14229 0.058439 0.019452 0.006509
7.97710 6.39178 15.22984 0.034930 -0.069583 -0.075525
5.88685 8.45173 3.45303 0.041553 0.001121 -0.016985
5.75108 8.99104 10.84739 0.373583 -0.644694 0.567319
8.35242 8.26439 5.29994 0.008620 0.013614 -0.126763
8.20486 8.33718 12.75519 0.006751 0.037881 -0.030786
9.40800 3.76438 15.25205 -0.034191 -0.027643 0.034414
5.29036 2.09349 15.18638 -0.022100 0.023439 -0.018376
5.55013 4.98387 16.28413 1.000159 -0.288131 0.411586
0.69799 0.14651 2.41642 -0.012394 -0.017936 0.025553
0.79461 0.27824 10.26788 -0.112145 -0.010108 -0.036255
2.93808 2.34424 6.28344 0.006376 0.003944 0.042254
2.91878 1.81359 12.92870 -0.030056 -0.067878 0.021420
1.50512 2.61629 2.51596 0.002250 0.039353 0.015966
1.52236 2.69321 9.71735 -0.026175 -0.159579 -0.060986
4.07524 4.76882 6.27120 0.021179 -0.066353 -0.000321
3.50444 4.24310 13.94064 0.072789 -0.039561 0.008130
4.53334 3.00847 4.30796 0.029425 -0.021599 0.018168
4.37021 3.65170 11.25589 -0.513237 -0.668828 1.214250
2.17067 4.24195 4.54961 -0.035189 0.020056 0.026191
1.93808 3.96565 12.02590 -0.000994 0.013191 -0.017655
2.60550 0.68284 8.34240 0.021538 -0.005222 -0.007929
1.47475 0.67784 14.93699 -0.013845 -0.016869 -0.048130
0.13701 1.40821 7.86991 -0.032035 0.026744 -0.016682
8.73723 2.23919 15.42779 -0.010594 0.027761 0.001810
0.49536 5.06854 2.56549 -0.005747 -0.019053 0.028866
0.69133 5.13438 10.09884 -0.284179 0.168291 -0.470944
3.00486 7.23003 6.27931 -0.013365 0.046210 -0.000076
3.71805 6.70251 13.25945 0.156842 0.091334 0.124685
1.61609 7.42942 2.49391 0.003948 0.005884 0.027635
1.40408 7.58213 9.65039 -0.033891 0.137428 0.049999
4.11017 9.66701 6.28089 0.020242 -0.021644 0.031168
3.67193 9.20464 13.84938 0.002879 0.042396 0.014263
4.64460 7.88531 4.34328 0.009465 0.003315 0.040263
4.28641 8.47814 11.32577 0.098692 -0.085560 0.032538
2.27596 9.10900 4.49739 -0.010160 0.024052 0.041602
1.82679 8.40264 12.17077 0.016349 -0.084214 -0.024436
2.70045 5.62431 8.39224 0.061809 0.020077 -0.061366
0.28041 6.25708 7.65577 -0.009406 0.064427 -0.071350
8.96381 5.22142 15.92452 0.095918 -0.057967 0.002298
5.43753 9.62382 2.44379 0.010858 -0.013260 0.019315
5.60880 0.78033 10.33861 0.066459 -0.057837 0.253477
7.96584 1.89758 6.00423 -0.025644 0.020811 0.047217
7.65341 1.95541 13.02740 0.014180 -0.016267 0.033777
6.33914 2.30596 2.53196 -0.011905 0.025699 0.012517
6.42018 3.16217 9.60558 0.081738 -0.050387 0.204921
8.56655 4.33340 6.63840 -0.010740 -0.084456 -0.025214
9.00340 4.16720 13.72393 0.058135 0.016865 0.001767
9.50238 3.20729 4.35038 0.047316 -0.033511 0.009509
9.22310 3.17975 11.40751 1.097162 -0.327989 -1.733338
6.98005 3.94776 4.55312 -0.039210 0.011625 0.022035
6.88230 4.24184 12.05013 0.007029 -0.005503 -0.021418
7.39455 0.94838 8.42524 -0.095515 0.026056 0.089453
6.50477 0.95634 15.23883 0.051768 -0.096965 -0.013843
4.95317 1.81032 7.91203 0.080547 0.017414 0.098015
3.83173 1.46433 15.50156 -0.031183 -0.020481 -0.006278
5.40081 4.76328 2.47208 -0.007206 -0.004811 -0.001617
5.72889 5.64051 10.25825 -0.195730 0.057088 -0.328339
8.05086 6.77733 5.88571 -0.032728 0.037062 0.013599
8.19539 6.99748 13.70466 0.133187 0.007683 -0.047099
6.37924 7.16884 2.51406 0.010766 0.019831 0.020534
6.31915 8.09314 9.62248 -0.010894 0.127249 -0.041495
8.66875 9.20291 6.59193 0.011779 -0.020205 0.028427
8.64565 9.53023 13.90533 -0.011337 0.075180 0.035802
9.59971 8.13111 4.27945 0.058635 -0.028666 0.027406
9.12757 8.07245 11.38136 -0.688918 0.431090 1.627849
7.08244 8.86113 4.48485 -0.048084 0.037445 0.008061
6.75753 8.82734 12.16144 0.010046 -0.005698 -0.013228
7.56425 6.05952 8.42406 -0.025056 -0.006034 0.004424
6.53891 5.64384 15.15925 -0.188662 -0.200226 -0.046450
5.06937 6.63853 7.82524 0.013657 0.021412 -0.037550
4.13738 5.70459 15.94509 -0.837242 0.335870 -0.359289
5.53297 3.34976 16.16642 0.112862 0.038239 -0.065305
5.26276 2.57038 13.60700 -0.051255 -0.045791 -0.123696
8.06504 7.57036 16.35622 0.036682 0.029942 0.067655
1.18383 3.57061 15.78552 0.001532 0.009699 -0.015690
1.73975 6.26661 14.78525 0.114862 0.030028 0.279923
6.11116 5.21927 17.83502 -0.199393 0.289918 -0.504918
3.70005 6.64263 18.63658 -1.006183 0.603204 -0.407958
1.00570 1.09031 2.51267 0.003261 -0.016314 -0.014772
1.94674 2.90037 1.69924 0.007578 -0.015845 -0.006973
0.93543 5.96285 2.56643 0.010427 0.011442 -0.013233
2.04724 7.67811 1.65985 0.000422 -0.017036 0.000221
5.77267 0.81621 2.53088 0.002977 -0.015331 -0.029378
6.71537 2.57148 1.67677 -0.000006 -0.012450 0.000761
5.77530 5.68547 2.53725 0.013458 0.018510 -0.013080
6.76885 7.42156 1.66092 0.003531 -0.020157 0.001653
5.99684 2.19333 13.07507 0.049308 -0.038374 -0.074229
0.79238 0.12114 14.51205 -0.007510 0.011343 0.011980
7.47800 8.33892 16.27184 -0.013735 0.023912 0.003456
1.46217 2.63351 15.83402 0.009351 -0.022248 0.003862
1.22903 5.95216 15.55332 0.147542 -0.021999 0.072521
7.08335 5.19548 17.97691 -0.556297 0.087158 -0.136546
4.52196 6.16069 18.67620 1.124074 -0.557073 0.428146
3.56901 6.66751 17.66455 -0.234579 0.118254 0.318629
-----------------------------------------------------------------------------------
total drift: 0.072342 0.106163 0.029204
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.9652972381 eV
energy without entropy= -846.9768930825 energy(sigma->0) = -846.96916252
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.502 2.118
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.471 1.999
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.619 0.954 0.480 2.052
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 0.979 0.510 2.110
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 0.901 0.441 1.943
29 0.623 0.957 0.475 2.055
30 0.629 0.983 0.500 2.112
31 0.622 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 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
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 1.232 2.998 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.949 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 4.240
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 2.956 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 2.950 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 2.980 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 1.236 2.972 0.006 4.214
95 1.233 2.995 0.005 4.233
96 1.245 2.987 0.010 4.242
97 1.243 2.958 0.011 4.212
98 1.245 2.959 0.011 4.215
99 1.243 2.961 0.010 4.214
100 1.238 2.951 0.010 4.198
101 1.252 2.943 0.016 4.210
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 0.156
115 0.148 0.005 0.000 0.153
116 0.162 0.006 0.000 0.169
117 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 108.13 239.32 16.12 363.56
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1074.173
User time (sec): 884.199
System time (sec): 189.973
Elapsed time (sec): 1075.916
Maximum memory used (kb): 942620.
Average memory used (kb): N/A
Minor page faults: 306632
Major page faults: 0
Voluntary context switches: 23705