iterations/neb0_image02_iter5_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 2025.06.30 20:52:33
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 0.303 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 1.59 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.345 0.536- 39 1.63 43 1.64 35 1.66 41 1.67
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.327 0.590 0.617- 39 1.62 99 1.64 51 1.64 94 1.67
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 1.63
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.839 0.539- 51 1.61 57 1.62 55 1.63 59 1.63
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 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 0.352 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 0.817 0.655 0.650- 92 1.62 97 1.64 82 1.65 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.855 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.544 0.217 0.649- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.571 0.511 0.696- 92 1.60 100 1.62 95 1.63 94 1.78
32 0.072 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.029 0.438- 12 1.62 1 1.63
34 0.302 0.241 0.268- 2 1.63 6 1.63
35 0.299 0.186 0.552- 3 1.64 7 1.66
36 0.154 0.268 0.107- 103 0.97 4 1.67
37 0.156 0.276 0.415- 1 1.62 5 1.62
38 0.418 0.489 0.268- 9 1.62 6 1.63
39 0.359 0.436 0.594- 10 1.62 7 1.63
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 1.59 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.069 0.638- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.898 0.229 0.659- 17 1.65 29 1.67
48 0.051 0.520 0.110- 104 1.00 4 1.61
49 0.071 0.527 0.431- 5 1.63 8 1.63
50 0.308 0.742 0.268- 9 1.63 13 1.63
51 0.379 0.688 0.564- 14 1.61 10 1.64
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.377 0.945 0.591- 3 1.62 14 1.63
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 14 1.62 26 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.863 0.519- 12 1.63 14 1.63
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 0.918 0.535 0.679- 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 0.200 0.556- 17 1.64 21 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.925 0.427 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 0.099 0.651- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.394 0.152 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 0.840 0.717 0.585- 28 1.65 24 1.65
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.72
87 0.985 0.834 0.183- 27 1.62 11 1.62
88 0.937 0.828 0.486- 12 1.63 28 1.68
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 0.668 0.580 0.649- 31 1.60 24 1.62
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.414 0.593 0.679- 10 1.67 31 1.78
95 0.571 0.344 0.691- 30 1.61 31 1.63
96 0.540 0.263 0.581- 110 0.98 30 1.65
97 0.827 0.777 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.170 0.643 0.629- 114 0.97 10 1.64
100 0.631 0.533 0.760- 115 0.97 31 1.62
101 0.374 0.686 0.793- 117 1.03 116 1.08
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 0.224 0.558- 96 0.98
111 0.082 0.012 0.620- 45 0.98
112 0.766 0.855 0.694- 97 0.97
113 0.150 0.271 0.676- 98 0.98
114 0.128 0.610 0.664- 99 0.97
115 0.726 0.535 0.772- 100 0.97
116 0.467 0.633 0.805- 101 1.08
117 0.338 0.699 0.752- 101 1.03
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
0.302968070 0.087950860 0.608712850
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345196500 0.345240070 0.536264620
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.327224220 0.590060550 0.617046290
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.346066370 0.838848220 0.539121710
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814384300 0.120961150 0.616719610
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.838958970 0.352484740 0.535909470
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.816755620 0.655208090 0.650218510
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.841737680 0.854928590 0.544551780
0.964985310 0.385896610 0.651187240
0.543671180 0.216918280 0.648527680
0.570853410 0.511035900 0.696216590
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.298555450 0.186196770 0.552057480
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.359277900 0.435884920 0.594463250
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198985350 0.407160840 0.513115360
0.267386660 0.070075480 0.356091680
0.152255160 0.068542220 0.637813340
0.014060210 0.144516440 0.335923740
0.897535470 0.228874870 0.658538140
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.378993320 0.688049380 0.564109030
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.377254080 0.944945590 0.591190680
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187124640 0.862723490 0.519405240
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.918082020 0.535034130 0.679368710
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785344230 0.200469290 0.556177470
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924536350 0.426836270 0.585829230
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706246660 0.434955730 0.514365210
0.758857240 0.097326340 0.359627710
0.667695370 0.099115860 0.650594730
0.508313220 0.185781620 0.337721450
0.393863200 0.152405660 0.661735330
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.840012160 0.717110650 0.585162960
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.886914480 0.977574810 0.593676980
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693513280 0.905611790 0.519051150
0.776272950 0.621851440 0.359577360
0.668198970 0.580309860 0.649130980
0.520238550 0.681272050 0.334016810
0.413645930 0.593374410 0.678542920
0.570558910 0.344259930 0.690857560
0.539672880 0.263349590 0.580845100
0.827388210 0.776860180 0.698187800
0.120785840 0.367006800 0.674184000
0.169676100 0.642793840 0.629082950
0.630686710 0.532787310 0.760177940
0.373783640 0.685509810 0.793301900
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
0.614906650 0.224365800 0.558072090
0.082080220 0.011850630 0.619599920
0.766457840 0.855214370 0.694203260
0.150052560 0.271025640 0.676235170
0.127686890 0.610050320 0.664267750
0.725892230 0.534514470 0.772168610
0.466782150 0.632817990 0.805027010
0.337930320 0.699487610 0.752241010
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
0.30296807 0.08795086 0.60871285
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34519650 0.34524007 0.53626462
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.32722422 0.59006055 0.61704629
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34606637 0.83884822 0.53912171
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81438430 0.12096115 0.61671961
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83895897 0.35248474 0.53590947
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81675562 0.65520809 0.65021851
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84173768 0.85492859 0.54455178
0.96498531 0.38589661 0.65118724
0.54367118 0.21691828 0.64852768
0.57085341 0.51103590 0.69621659
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29855545 0.18619677 0.55205748
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35927790 0.43588492 0.59446325
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19898535 0.40716084 0.51311536
0.26738666 0.07007548 0.35609168
0.15225516 0.06854222 0.63781334
0.01406021 0.14451644 0.33592374
0.89753547 0.22887487 0.65853814
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.37899332 0.68804938 0.56410903
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37725408 0.94494559 0.59119068
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18712464 0.86272349 0.51940524
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.91808202 0.53503413 0.67936871
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78534423 0.20046929 0.55617747
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92453635 0.42683627 0.58582923
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70624666 0.43495573 0.51436521
0.75885724 0.09732634 0.35962771
0.66769537 0.09911586 0.65059473
0.50831322 0.18578162 0.33772145
0.39386320 0.15240566 0.66173533
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84001216 0.71711065 0.58516296
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88691448 0.97757481 0.59367698
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69351328 0.90561179 0.51905115
0.77627295 0.62185144 0.35957736
0.66819897 0.58030986 0.64913098
0.52023855 0.68127205 0.33401681
0.41364593 0.59337441 0.67854292
0.57055891 0.34425993 0.69085756
0.53967288 0.26334959 0.58084510
0.82738821 0.77686018 0.69818780
0.12078584 0.36700680 0.67418400
0.16967610 0.64279384 0.62908295
0.63068671 0.53278731 0.76017794
0.37378364 0.68550981 0.79330190
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
0.61490665 0.22436580 0.55807209
0.08208022 0.01185063 0.61959992
0.76645784 0.85521437 0.69420326
0.15005256 0.27102564 0.67623517
0.12768689 0.61005032 0.66426775
0.72589223 0.53451447 0.77216861
0.46678215 0.63281799 0.80502701
0.33793032 0.69948761 0.75224101
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.95221782 0.85702132 14.26072986
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36370516 3.36412972 12.56343591
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.18857751 5.74973882 14.45596303
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37218145 8.17400549 12.63037090
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93562122 1.17868415 14.44830967
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17508467 3.43472410 12.55511557
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.95872812 6.38455730 15.23311118
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20216131 8.33069776 12.75758485
9.40312566 3.76030005 15.25580628
5.29770595 2.11372113 15.19349896
5.56257830 4.97969734 16.31073948
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.90921984 1.81436091 12.93342598
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50091883 4.24740214 13.92689479
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93897693 3.96750552 12.02110246
2.60550118 0.68283790 8.34240193
1.48362300 0.66789733 14.94248683
0.13700719 1.40821444 7.86991389
8.74587283 2.23022997 15.42802081
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.69303219 6.70457333 13.21576584
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67608448 9.20785221 13.85022607
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82340237 8.40665376 12.16845975
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.94608499 5.21354377 15.91603274
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65264549 1.95343691 13.02994779
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00897805 4.15922920 13.72461974
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88189345 4.23834782 12.05038354
7.39454778 0.94837900 8.42524291
6.50623735 0.96581666 15.24192514
4.95316668 1.81031556 7.91203006
3.83792906 1.48508952 15.50292356
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.18534729 6.98775565 13.70901057
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64237851 9.52580177 13.90847431
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75781532 8.82457108 12.16016425
7.56425203 6.05951942 8.42406333
6.51114459 5.65472497 15.20763288
5.06937091 6.63853286 7.82523894
4.03069831 5.78203013 15.89668640
5.55970860 3.35457892 16.18518984
5.25874524 2.56616268 13.60785313
8.06233548 7.56997419 16.35692036
1.17697588 3.57623170 15.79456701
1.65337821 6.26358887 14.73795405
6.14561312 5.19165004 17.80920552
3.64226740 6.67982695 18.58522306
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
5.99184717 2.18629215 13.07433434
0.79981593 0.11547633 14.51578865
7.46861046 8.33348249 16.26357183
1.46216016 2.64096056 15.84262117
1.24422192 5.94452553 15.56225228
7.07332617 5.20848004 18.09011910
4.54847464 6.16638100 18.85991518
3.29290118 6.81603111 17.62326167
--------------------------------------------------------------------------------------------------------
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) : 0.4226668E+04 (-0.2385799E+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 = 45875.94197472
-Hartree energ DENC = -75989.65780491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.36441611
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02511008
eigenvalues EBANDS = -1932.01580469
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.66758755 eV
energy without entropy = 4226.69269763 energy(sigma->0) = 4226.67595758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4657690E+04 (-0.4557379E+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 = 45875.94197472
-Hartree energ DENC = -75989.65780491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.36441611
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01197680
eigenvalues EBANDS = -6589.74248584
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.02200672 eV
energy without entropy = -431.03398352 energy(sigma->0) = -431.02599898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5114421E+03 (-0.5092306E+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 = 45875.94197472
-Hartree energ DENC = -75989.65780491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.36441611
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159741
eigenvalues EBANDS = -7101.18416686
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.46406713 eV
energy without entropy = -942.47566454 energy(sigma->0) = -942.46793293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1219529E+02 (-0.1215063E+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 = 45875.94197472
-Hartree energ DENC = -75989.65780491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.36441611
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -7113.37945328
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.65935511 eV
energy without entropy = -954.67095095 energy(sigma->0) = -954.66322039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.4026168E+00 (-0.4021060E+00)
number of electron 559.9999703 magnetization
augmentation part 51.8839770 magnetization
Broyden mixing:
rms(total) = 0.81238E+01 rms(broyden)= 0.81182E+01
rms(prec ) = 0.84359E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.94197472
-Hartree energ DENC = -75989.65780491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.36441611
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -7113.78207003
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.06197188 eV
energy without entropy = -955.07356771 energy(sigma->0) = -955.06583715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081721E+03 (-0.4720476E+02)
number of electron 559.9999753 magnetization
augmentation part 42.2279004 magnetization
Broyden mixing:
rms(total) = 0.37613E+01 rms(broyden)= 0.37590E+01
rms(prec ) = 0.37941E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
1.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.94197472
-Hartree energ DENC = -77297.11898767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.30153445
PAW double counting = 45893.18215297 -45496.56588014
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5758.35946310
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88990196 eV
energy without entropy = -846.90149777 energy(sigma->0) = -846.89376723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.4766322E+00 (-0.1433101E+01)
number of electron 559.9999755 magnetization
augmentation part 41.5541528 magnetization
Broyden mixing:
rms(total) = 0.14620E+01 rms(broyden)= 0.14618E+01
rms(prec ) = 0.14902E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
1.2785 1.2785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.94197472
-Hartree energ DENC = -77505.18825781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.31079281
PAW double counting = 65487.05487066 -65090.10732155
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5561.15409541
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41326975 eV
energy without entropy = -846.42486559 energy(sigma->0) = -846.41713503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3369029E+00 (-0.9571417E-01)
number of electron 559.9999754 magnetization
augmentation part 41.7666471 magnetization
Broyden mixing:
rms(total) = 0.59329E+00 rms(broyden)= 0.59327E+00
rms(prec ) = 0.61072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5597
1.0865 1.0865 2.5060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.94197472
-Hartree energ DENC = -77604.06437099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.27424311
PAW double counting = 75537.51694047 -75140.62908403
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5465.84483693
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07636680 eV
energy without entropy = -846.08796265 energy(sigma->0) = -846.08023208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4481147E-01 (-0.4216119E-01)
number of electron 559.9999754 magnetization
augmentation part 41.6911910 magnetization
Broyden mixing:
rms(total) = 0.87226E-01 rms(broyden)= 0.87182E-01
rms(prec ) = 0.98010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4946
2.5206 1.0342 1.0342 1.3892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.94197472
-Hartree energ DENC = -77730.38235704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.17201996
PAW double counting = 83391.46215906 -82995.15678122
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.79733763
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03155533 eV
energy without entropy = -846.04315117 energy(sigma->0) = -846.03542061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.5212387E-02 (-0.6841745E-02)
number of electron 559.9999754 magnetization
augmentation part 41.6513813 magnetization
Broyden mixing:
rms(total) = 0.59084E-01 rms(broyden)= 0.59056E-01
rms(prec ) = 0.67821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3902
2.5541 1.6691 1.0252 1.0252 0.6773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.94197472
-Hartree energ DENC = -77753.51678896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.68957355
PAW double counting = 82935.45278125 -82539.11075793
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5322.22231719
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03676771 eV
energy without entropy = -846.04836356 energy(sigma->0) = -846.04063300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.9820048E-03 (-0.6937402E-03)
number of electron 559.9999754 magnetization
augmentation part 41.6633770 magnetization
Broyden mixing:
rms(total) = 0.32314E-01 rms(broyden)= 0.32311E-01
rms(prec ) = 0.41812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4773
2.5128 2.2754 1.0163 1.0163 1.0216 1.0216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.94197472
-Hartree energ DENC = -77765.62075367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.81127256
PAW double counting = 82712.19569004 -82315.77134616
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5310.32139004
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03578571 eV
energy without entropy = -846.04738156 energy(sigma->0) = -846.03965099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.4123447E-03 (-0.6979106E-03)
number of electron 559.9999754 magnetization
augmentation part 41.6641654 magnetization
Broyden mixing:
rms(total) = 0.11605E-01 rms(broyden)= 0.11593E-01
rms(prec ) = 0.21228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5152
2.9898 2.5156 1.1532 1.1532 0.9000 0.9472 0.9472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.94197472
-Hartree energ DENC = -77783.42868217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95336200
PAW double counting = 82398.23343477 -82001.74227256
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5292.72278166
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03619805 eV
energy without entropy = -846.04779390 energy(sigma->0) = -846.04006334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2865536E-02 (-0.4538794E-03)
number of electron 559.9999754 magnetization
augmentation part 41.6687479 magnetization
Broyden mixing:
rms(total) = 0.13219E-01 rms(broyden)= 0.13213E-01
rms(prec ) = 0.17545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5139
3.1252 2.5431 1.1818 1.1818 1.1556 1.1556 0.8840 0.8840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.94197472
-Hartree energ DENC = -77797.29693698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03198113
PAW double counting = 82304.46353542 -81907.92611373
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5278.98227099
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03906359 eV
energy without entropy = -846.05065944 energy(sigma->0) = -846.04292887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3986282E-02 (-0.2888377E-03)
number of electron 559.9999754 magnetization
augmentation part 41.6674665 magnetization
Broyden mixing:
rms(total) = 0.89443E-02 rms(broyden)= 0.89353E-02
rms(prec ) = 0.11937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6079
3.5400 2.4802 2.1210 1.1845 1.1845 0.8876 1.0351 1.0190 1.0190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.94197472
-Hartree energ DENC = -77805.28555522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05910497
PAW double counting = 82360.57536368 -81964.04153965
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5271.02116522
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04304987 eV
energy without entropy = -846.05464572 energy(sigma->0) = -846.04691515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4744652E-02 (-0.1326224E-03)
number of electron 559.9999754 magnetization
augmentation part 41.6660193 magnetization
Broyden mixing:
rms(total) = 0.40284E-02 rms(broyden)= 0.40220E-02
rms(prec ) = 0.56715E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7286
4.8901 2.7870 2.4701 1.0969 1.0969 1.0985 1.0985 0.8915 0.9283 0.9283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.94197472
-Hartree energ DENC = -77814.32103959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09237360
PAW double counting = 82444.91755784 -82048.38912568
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5262.01830226
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04779452 eV
energy without entropy = -846.05939037 energy(sigma->0) = -846.05165981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2150563E-02 (-0.3918295E-04)
number of electron 559.9999754 magnetization
augmentation part 41.6647026 magnetization
Broyden mixing:
rms(total) = 0.38089E-02 rms(broyden)= 0.38076E-02
rms(prec ) = 0.44534E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7286
5.4176 2.8202 2.4505 1.0542 1.0542 1.3295 1.0263 1.0263 1.0870 0.9113
0.8377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.94197472
-Hartree energ DENC = -77818.37405221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09672727
PAW double counting = 82462.95088095 -82066.42766451
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5257.96657815
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04994509 eV
energy without entropy = -846.06154094 energy(sigma->0) = -846.05381037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1001412E-02 (-0.2571118E-04)
number of electron 559.9999754 magnetization
augmentation part 41.6649668 magnetization
Broyden mixing:
rms(total) = 0.26975E-02 rms(broyden)= 0.26953E-02
rms(prec ) = 0.31602E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7286
5.6685 2.8349 2.4494 1.3699 1.3699 1.2096 1.0585 1.0585 0.8820 0.8820
0.9802 0.9802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.94197472
-Hartree energ DENC = -77819.42781821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09233425
PAW double counting = 82447.79087190 -82051.26755890
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5256.90951710
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05094650 eV
energy without entropy = -846.06254235 energy(sigma->0) = -846.05481178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.7027178E-03 (-0.3879159E-05)
number of electron 559.9999754 magnetization
augmentation part 41.6652432 magnetization
Broyden mixing:
rms(total) = 0.14017E-02 rms(broyden)= 0.14013E-02
rms(prec ) = 0.17718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8653
6.8916 3.2076 2.5086 2.5086 0.9544 0.9544 1.1818 1.1818 1.0595 1.0595
0.8519 0.9447 0.9447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.94197472
-Hartree energ DENC = -77820.03166955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08924146
PAW double counting = 82440.37448914 -82043.85201273
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5256.30243910
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05164922 eV
energy without entropy = -846.06324507 energy(sigma->0) = -846.05551450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.5716154E-03 (-0.4232854E-05)
number of electron 559.9999754 magnetization
augmentation part 41.6654179 magnetization
Broyden mixing:
rms(total) = 0.75441E-03 rms(broyden)= 0.75364E-03
rms(prec ) = 0.90046E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8442
7.1152 3.3484 2.5537 2.4865 0.9722 0.9722 1.2133 1.2133 1.0264 1.0264
1.0796 1.0796 0.8663 0.8663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.94197472
-Hartree energ DENC = -77820.76763577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08740572
PAW double counting = 82432.80876195 -82036.28699180
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5255.56450249
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05222083 eV
energy without entropy = -846.06381668 energy(sigma->0) = -846.05608612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.8350997E-04 (-0.2909190E-05)
number of electron 559.9999754 magnetization
augmentation part 41.6652775 magnetization
Broyden mixing:
rms(total) = 0.63615E-03 rms(broyden)= 0.63501E-03
rms(prec ) = 0.72799E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8010
7.3635 3.4786 2.7646 2.4638 1.2305 1.2305 0.9665 0.9665 1.1289 1.1289
0.9190 0.9190 0.9247 0.7654 0.7654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.94197472
-Hartree energ DENC = -77820.85980478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08899453
PAW double counting = 82434.83642474 -82038.31425586
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5255.47440454
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05230434 eV
energy without entropy = -846.06390019 energy(sigma->0) = -846.05616963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4647808E-04 (-0.3092731E-06)
number of electron 559.9999754 magnetization
augmentation part 41.6653851 magnetization
Broyden mixing:
rms(total) = 0.51313E-03 rms(broyden)= 0.51309E-03
rms(prec ) = 0.57188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8182
7.4929 3.6966 2.7758 2.4156 1.5764 1.2271 1.2271 0.9628 0.9628 1.0284
1.0284 1.0568 1.0568 0.8737 0.8737 0.8360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.94197472
-Hartree energ DENC = -77820.90678289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08892497
PAW double counting = 82434.00249597 -82037.47936437
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5255.42836607
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05235082 eV
energy without entropy = -846.06394667 energy(sigma->0) = -846.05621610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2986006E-04 (-0.3059893E-06)
number of electron 559.9999754 magnetization
augmentation part 41.6654278 magnetization
Broyden mixing:
rms(total) = 0.19607E-03 rms(broyden)= 0.19584E-03
rms(prec ) = 0.24190E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8945
7.7753 4.6492 2.9221 2.4920 2.2727 0.9668 0.9668 1.2093 1.2093 0.9825
0.9825 1.0041 1.0041 1.0300 1.0300 0.8549 0.8549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.94197472
-Hartree energ DENC = -77820.94635557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08942567
PAW double counting = 82436.17310249 -82039.64930739
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5255.38998744
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05238068 eV
energy without entropy = -846.06397653 energy(sigma->0) = -846.05624596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1186377E-04 (-0.1496486E-06)
number of electron 559.9999754 magnetization
augmentation part 41.6653703 magnetization
Broyden mixing:
rms(total) = 0.11698E-03 rms(broyden)= 0.11684E-03
rms(prec ) = 0.13964E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8854
7.8941 4.7620 2.8788 2.4896 2.4246 0.9799 0.9799 1.3102 1.3102 1.0714
1.0714 1.1851 0.9834 0.9834 0.9949 0.8500 0.8844 0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.94197472
-Hartree energ DENC = -77820.99998637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09043860
PAW double counting = 82436.54754821 -82040.02351812
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5255.33761643
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05239254 eV
energy without entropy = -846.06398839 energy(sigma->0) = -846.05625783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2543107E-05 (-0.7675098E-07)
number of electron 559.9999754 magnetization
augmentation part 41.6653703 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.94197472
-Hartree energ DENC = -77821.02803390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09072090
PAW double counting = 82436.77069829 -82040.24689505
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5255.30962689
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05239509 eV
energy without entropy = -846.06399094 energy(sigma->0) = -846.05626037
--------------------------------------------------------------------------------------------------------
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 -90.2708 2 -90.2793 3 -90.2035 4 -89.9558 5 -90.0153
6 -90.2120 7 -90.3440 8 -90.1494 9 -90.2213 10 -90.0740
11 -89.9274 12 -90.3847 13 -90.1991 14 -90.2699 15 -90.4265
16 -90.2600 17 -91.1483 18 -89.9726 19 -90.3583 20 -90.1834
21 -90.4327 22 -90.2133 23 -90.1527 24 -90.6279 25 -89.9505
26 -90.5429 27 -90.1774 28 -91.1841 29 -90.7461 30 -90.6287
31 -90.7398 32 -75.4470 33 -76.2653 34 -76.1364 35 -75.9639
36 -76.4628 37 -76.0805 38 -76.1290 39 -75.8497 40 -76.0588
41 -76.1891 42 -76.0658 43 -75.6685 44 -76.1674 45 -76.2648
46 -76.1682 47 -76.7066 48 -75.4768 49 -75.9334 50 -76.0880
51 -76.1107 52 -76.4292 53 -76.1754 54 -76.1447 55 -76.1803
56 -76.0460 57 -76.2899 58 -76.0451 59 -76.3120 60 -76.0920
61 -76.0476 62 -76.4750 63 -75.4793 64 -76.4781 65 -76.1193
66 -76.8987 67 -76.5184 68 -76.3956 69 -76.1014 70 -76.5578
71 -76.0684 72 -76.3260 73 -76.0535 74 -76.5177 75 -76.2466
76 -76.7323 77 -76.2654 78 -76.3456 79 -75.5077 80 -76.0780
81 -76.0754 82 -76.5147 83 -76.5016 84 -76.2102 85 -76.1441
86 -76.9126 87 -76.0441 88 -76.4934 89 -76.0355 90 -76.4552
91 -76.1538 92 -76.3545 93 -76.1651 94 -75.8169 95 -76.6796
96 -76.5408 97 -76.2670 98 -76.3507 99 -76.0013 100 -76.4766
101 -74.4963 102 -38.9352 103 -40.6752 104 -38.9716 105 -40.6266
106 -38.9526 107 -40.7273 108 -38.9835 109 -40.7078 110 -40.4639
111 -40.2823 112 -40.5328 113 -40.2375 114 -40.1145 115 -40.8284
116 -38.0189 117 -38.2556
E-fermi : -1.0083 XC(G=0): -6.1550 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8432 2.00000
3 -21.8387 2.00000
4 -21.7181 2.00000
5 -21.6270 2.00000
6 -21.5784 2.00000
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205 -4.2759 2.00000
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215 -4.0182 2.00000
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254 -3.1737 2.00000
255 -3.1408 2.00000
256 -3.1238 2.00000
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258 -3.0832 2.00000
259 -3.0637 2.00000
260 -3.0438 2.00000
261 -3.0395 2.00000
262 -3.0103 2.00000
263 -2.9974 2.00000
264 -2.9642 2.00000
265 -2.9571 2.00000
266 -2.9226 2.00000
267 -2.8607 2.00000
268 -2.8387 2.00000
269 -2.8160 2.00000
270 -2.7749 2.00000
271 -2.7109 2.00000
272 -2.6788 2.00000
273 -2.6650 2.00000
274 -2.6330 2.00000
275 -2.5674 2.00000
276 -2.5038 2.00000
277 -2.4295 2.00000
278 -2.4254 2.00000
279 -2.0940 2.00000
280 -1.1767 2.00004
281 2.5537 -0.00000
282 3.1260 -0.00000
283 3.5785 -0.00000
284 3.8969 -0.00000
285 4.3846 0.00000
286 4.4402 0.00000
287 4.4693 0.00000
288 4.5823 0.00000
289 4.6060 0.00000
290 4.8009 0.00000
291 4.8156 0.00000
292 4.8641 0.00000
293 5.1570 0.00000
294 5.2051 0.00000
295 5.2445 0.00000
296 5.2497 0.00000
297 5.3236 0.00000
298 5.3827 0.00000
299 5.4150 0.00000
300 5.4724 0.00000
301 5.5650 0.00000
302 5.5959 0.00000
303 5.6908 0.00000
304 5.7675 0.00000
305 5.8262 0.00000
306 5.8823 0.00000
307 5.9646 0.00000
308 5.9912 0.00000
309 6.0420 0.00000
310 6.0981 0.00000
311 6.1988 0.00000
312 6.2291 0.00000
313 6.2486 0.00000
314 6.2861 0.00000
315 6.3462 0.00000
316 6.3570 0.00000
317 6.3817 0.00000
318 6.4116 0.00000
319 6.4244 0.00000
320 6.4700 0.00000
321 6.5499 0.00000
322 6.5669 0.00000
323 6.5755 0.00000
324 6.6046 0.00000
325 6.6503 0.00000
326 6.6564 0.00000
327 6.6828 0.00000
328 6.7300 0.00000
329 6.7705 0.00000
330 6.8097 0.00000
331 6.8179 0.00000
332 6.8429 0.00000
333 6.8778 0.00000
334 6.8939 0.00000
335 6.9089 0.00000
336 6.9349 0.00000
337 6.9756 0.00000
338 7.0327 0.00000
339 7.0673 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9107 2.00000
3 -21.7746 2.00000
4 -21.6953 2.00000
5 -21.6663 2.00000
6 -21.5576 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
19.206 26.801 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.801 37.404 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.987 -0.000 0.000
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-0.001 -0.001 0.000 -0.000 4.283 0.000 -0.000 7.987
-0.004 -0.005 7.987 -0.000 0.000 14.906 -0.001 0.000
-0.001 -0.002 -0.000 7.987 -0.000 -0.001 14.905 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.905
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.014 0.075 -0.082 -0.007 -0.033
-7.078 3.881 -0.118 -0.008 -0.042 0.047 0.004 0.019
0.200 -0.118 5.979 0.058 -0.119 -1.968 -0.015 0.046
0.014 -0.008 0.058 6.440 0.022 -0.015 -2.147 -0.010
0.075 -0.042 -0.119 0.022 5.976 0.046 -0.010 -1.965
-0.082 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
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-0.033 0.019 0.046 -0.010 -1.965 -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 57509.49277 57509.56984-69143.30920 -51.62540 387.74939 -135.08996
Hartree 67487.12281 67217.17490-56883.20099 10.68430 434.29270 -101.73540
E(xc) -2610.16276 -2608.74793 -2610.29815 0.51922 -0.22953 -0.17262
Local ************************118124.95556 48.64512 -844.05831 212.44067
n-local -800.23752 -793.87561 -779.40979 -9.96412 -4.63797 0.14163
augment 335.54196 332.08194 329.71951 0.89980 1.87481 1.43828
Kinetic 10527.79121 10475.11473 10435.57946 13.32382 29.64395 16.72543
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -24.7535940 -24.8366853 -42.3663982 12.4827376 4.6350474 -6.2519657
in kB -17.8285691 -17.8884149 -30.5140440 8.9905873 3.3383541 -4.5029260
external PRESSURE = -22.0770093 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
-----------------------------------------------------------------------------------------------
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0.854E+02 -.930E+02 -.691E+03 -.104E+03 0.106E+03 0.720E+03 0.196E+02 -.135E+02 -.282E+02 -.659E-03 0.480E-03 0.706E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.119E-04 -.104E-04 -.317E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.112E-04 -.436E-04 -.598E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.284E-04 0.309E-04 -.778E-05
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.155E-04 0.350E-04 -.908E-04
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.242E-05 -.199E-04 -.590E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.107E-04 -.517E-04 -.206E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.178E-04 0.879E-05 0.296E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.102E-05 0.517E-04 -.469E-04
-.338E+02 0.382E+02 -.268E+02 0.396E+02 -.411E+02 0.224E+02 -.575E+01 0.295E+01 0.443E+01 0.727E-05 -.372E-04 0.320E-04
0.459E+02 0.541E+02 -.964E+02 -.517E+02 -.587E+02 0.930E+02 0.581E+01 0.461E+01 0.336E+01 0.467E-04 -.113E-04 0.117E-03
0.477E+02 -.760E+02 -.145E+03 -.527E+02 0.827E+02 0.145E+03 0.499E+01 -.661E+01 0.538E+00 0.150E-04 -.706E-04 0.112E-03
-.262E+02 0.751E+02 -.163E+03 0.288E+02 -.829E+02 0.164E+03 -.256E+01 0.774E+01 -.518E+00 0.211E-04 0.130E-04 0.184E-03
0.280E+02 -.236E+01 -.204E+03 -.317E+02 -.214E+00 0.211E+03 0.366E+01 0.259E+01 -.696E+01 0.112E-04 0.524E-04 0.189E-03
-.878E+02 -.141E+01 -.166E+03 0.957E+02 0.165E+01 0.169E+03 -.794E+01 -.178E+00 -.268E+01 0.139E-04 0.479E-04 0.629E-04
-.444E+02 0.191E+02 -.133E+03 0.461E+02 -.201E+02 0.133E+03 -.468E+01 0.261E+01 -.188E+01 -.106E-03 0.531E-04 0.547E-04
0.427E+02 -.335E+02 -.696E+02 -.432E+02 0.335E+02 0.655E+02 0.260E+01 -.108E+01 0.603E+01 -.537E-04 0.600E-04 0.170E-03
-----------------------------------------------------------------------------------------------
-.121E+03 -.335E+02 0.989E+02 0.512E-12 0.263E-12 0.428E-11 0.121E+03 0.336E+02 -.989E+02 -.799E-03 0.444E-03 0.219E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.009693 0.076574 0.094776
3.64319 1.18663 7.19093 -0.079404 -0.051735 -0.055588
2.95222 0.85702 14.26073 -0.036885 0.006769 0.043645
0.98016 3.85214 3.50165 -0.003332 -0.026215 -0.009391
0.91191 3.70066 10.83196 -0.100533 0.512470 -0.622212
3.42637 3.59238 5.35134 -0.006480 0.013169 -0.061649
3.36371 3.36413 12.56344 -0.021985 -0.094955 -0.144646
1.25716 6.12920 8.94385 -0.109340 -0.233159 0.255374
3.70061 6.06168 7.17946 -0.040985 -0.000884 0.061965
3.18858 5.74974 14.45596 0.455991 -0.054855 0.489453
1.10768 8.70983 3.42919 -0.003546 -0.005214 -0.020771
0.86185 8.51466 10.85531 0.332086 -0.156316 -0.061291
3.50580 8.47334 5.34819 -0.025412 -0.026870 -0.065458
3.37218 8.17401 12.63037 -0.019768 0.107232 -0.043589
6.08976 1.66641 9.05526 0.029894 -0.044438 -0.210208
8.47391 0.94253 7.21552 0.079784 -0.032554 -0.090196
7.93562 1.17868 14.44831 -0.009809 0.018566 0.043168
5.81565 3.57445 3.47499 0.049488 -0.010575 0.008701
5.84833 4.11701 10.79491 -0.292769 0.845221 -0.188027
8.25403 3.36542 5.37144 0.012609 0.059192 -0.068368
8.17508 3.43472 12.55512 0.033969 -0.019856 -0.031180
6.16166 6.59339 9.01815 -0.057764 -0.078799 0.121526
8.53625 5.87040 7.14229 0.065309 0.023730 0.040266
7.95873 6.38456 15.23311 0.235580 0.078820 0.047549
5.88685 8.45173 3.45303 0.040280 0.004146 0.020342
5.75108 8.99104 10.84739 0.337889 -0.659837 0.572229
8.35242 8.26439 5.29994 0.010003 0.010620 -0.091128
8.20216 8.33070 12.75758 0.042285 0.024930 -0.033186
9.40313 3.76030 15.25581 0.000558 -0.007094 -0.034511
5.29771 2.11372 15.19350 -0.043690 -0.338104 -0.177487
5.56258 4.97970 16.31074 -2.104551 0.929932 -0.561467
0.69799 0.14651 2.41642 -0.013248 -0.014722 0.013971
0.79461 0.27824 10.26788 -0.118668 0.008128 -0.071351
2.93808 2.34424 6.28344 0.006230 0.012665 0.024768
2.90922 1.81436 12.93343 0.021036 -0.000732 -0.046204
1.50512 2.61629 2.51596 0.003449 0.036162 0.004341
1.52236 2.69321 9.71735 -0.027811 -0.175978 -0.085057
4.07524 4.76882 6.27120 0.020588 -0.075191 -0.018044
3.50092 4.24740 13.92689 -0.017024 0.086457 0.093168
4.53334 3.00847 4.30796 0.038285 -0.020549 -0.000219
4.37021 3.65170 11.25589 -0.495194 -0.694392 1.199269
2.17067 4.24195 4.54961 -0.043855 0.021098 0.008713
1.93898 3.96751 12.02110 0.028346 0.002280 0.020050
2.60550 0.68284 8.34240 0.032345 -0.005419 -0.026957
1.48362 0.66790 14.94249 0.001924 0.021230 0.008291
0.13701 1.40821 7.86991 -0.044322 0.025623 -0.038023
8.74587 2.23023 15.42802 -0.026886 0.032248 0.005352
0.49536 5.06854 2.56549 -0.006856 -0.014661 0.015794
0.69133 5.13438 10.09884 -0.294539 0.185224 -0.499764
3.00486 7.23003 6.27931 -0.013491 0.055155 -0.017732
3.69303 6.70457 13.21577 0.002389 -0.182932 0.184887
1.61609 7.42942 2.49391 0.005604 0.001057 0.015461
1.40408 7.58213 9.65039 -0.034258 0.127867 0.030966
4.11017 9.66701 6.28089 0.020013 -0.030194 0.013923
3.67608 9.20785 13.85023 0.018292 -0.027229 -0.030444
4.64460 7.88531 4.34328 0.018428 0.003523 0.021734
4.28641 8.47814 11.32577 0.192434 0.021806 -0.091654
2.27596 9.10900 4.49739 -0.018457 0.024566 0.024151
1.82340 8.40665 12.16846 0.034309 -0.005713 0.026088
2.70045 5.62431 8.39224 0.071363 0.020883 -0.081156
0.28041 6.25708 7.65577 -0.020149 0.064020 -0.091119
8.94608 5.21354 15.91603 0.017772 -0.061018 0.123612
5.43753 9.62382 2.44379 0.010379 -0.010238 0.005788
5.60880 0.78033 10.33861 0.074358 -0.049141 0.246700
7.96584 1.89758 6.00423 -0.027928 0.029243 0.029910
7.65265 1.95344 13.02995 0.013325 0.019089 -0.026868
6.33914 2.30596 2.53196 -0.011105 0.022615 -0.000241
6.42018 3.16217 9.60558 0.086738 -0.056854 0.189236
8.56655 4.33340 6.63840 -0.013242 -0.092589 -0.042410
9.00898 4.15923 13.72462 -0.005210 0.004457 -0.053813
9.50238 3.20729 4.35038 0.055206 -0.030958 -0.007495
9.22310 3.17975 11.40751 1.067081 -0.331456 -1.727774
6.98005 3.94776 4.55312 -0.049383 0.013103 0.003026
6.88189 4.23835 12.05038 0.017847 0.015249 0.007332
7.39455 0.94838 8.42524 -0.090517 0.023752 0.074581
6.50624 0.96582 15.24193 0.047400 -0.040896 -0.013099
4.95317 1.81032 7.91203 0.073582 0.015273 0.083057
3.83793 1.48509 15.50292 -0.131951 -0.083855 -0.023107
5.40081 4.76328 2.47208 -0.007999 0.000947 -0.018269
5.72889 5.64051 10.25825 -0.183447 0.058338 -0.333247
8.05086 6.77733 5.88571 -0.034920 0.045011 -0.003550
8.18535 6.98776 13.70901 0.032352 0.050524 -0.107091
6.37924 7.16884 2.51406 0.011687 0.013667 0.005750
6.31915 8.09314 9.62248 -0.010634 0.120316 -0.057974
8.66875 9.20291 6.59193 0.009638 -0.028762 0.010419
8.64238 9.52580 13.90847 0.002465 -0.013937 -0.010140
9.59971 8.13111 4.27945 0.066703 -0.026810 0.010388
9.12757 8.07245 11.38136 -0.748676 0.397705 1.692664
7.08244 8.86113 4.48485 -0.057843 0.037925 -0.010384
6.75782 8.82457 12.16016 0.008780 -0.005225 0.005655
7.56425 6.05952 8.42406 -0.019193 -0.008147 -0.011072
6.51114 5.65472 15.20763 0.263771 0.184446 -0.857077
5.06937 6.63853 7.82524 0.006855 0.019732 -0.052906
4.03070 5.78203 15.89669 1.806246 -1.106416 0.572817
5.55971 3.35458 16.18519 -0.113117 -0.057898 -0.135956
5.25875 2.56616 13.60785 0.001050 0.036000 -0.142284
8.06234 7.56997 16.35692 0.001184 0.009726 0.007099
1.17698 3.57623 15.79457 0.056714 -0.014589 0.012297
1.65338 6.26359 14.73795 0.364551 -0.064294 0.048231
6.14561 5.19165 17.80921 -0.712190 0.514980 0.734418
3.64227 6.67983 18.58522 0.855832 -0.424441 0.592135
1.00570 1.09031 2.51267 0.002915 -0.017300 -0.011660
1.94674 2.90037 1.69924 0.007090 -0.016008 -0.002087
0.93543 5.96285 2.56643 0.009808 0.010669 -0.009353
2.04724 7.67811 1.65985 -0.000426 -0.015567 0.005357
5.77267 0.81621 2.53088 0.002576 -0.016352 -0.025904
6.71537 2.57148 1.67677 0.000484 -0.012906 0.006581
5.77530 5.68547 2.53725 0.013098 0.017764 -0.008022
6.76885 7.42156 1.66092 0.004434 -0.018262 0.008918
5.99185 2.18629 13.07433 0.028217 -0.007779 -0.027015
0.79982 0.11548 14.51579 -0.003892 -0.004744 -0.002072
7.46861 8.33348 16.26357 0.005149 0.012572 0.021677
1.46216 2.64096 15.84262 0.014623 -0.000052 0.005181
1.24422 5.94453 15.56225 -0.008274 0.005327 0.061936
7.07333 5.20848 18.09012 -0.076201 0.066106 -0.347940
4.54847 6.16638 18.85992 -2.965048 1.617953 -2.340231
3.29290 6.81603 17.62326 2.111841 -1.118183 2.002435
-----------------------------------------------------------------------------------
total drift: 0.100032 0.091155 0.023347
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0523950864 eV
energy without entropy= -846.0639909378 energy(sigma->0) = -846.05626037
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.984 0.500 2.115
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.606 0.928 0.474 2.007
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.957 0.479 2.058
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.975 0.508 2.102
14 0.624 0.988 0.518 2.129
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.519 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.950 0.475 2.044
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 0.601 0.897 0.437 1.935
29 0.624 0.960 0.478 2.062
30 0.629 0.983 0.500 2.112
31 0.614 0.937 0.468 2.019
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
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 1.237 3.002 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.005 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 1.236 2.989 0.006 4.230
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.954 0.006 4.200
63 1.239 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 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.243 2.970 0.008 4.221
79 1.239 2.972 0.009 4.221
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.974 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.239 3.004 0.006 4.249
93 1.231 3.007 0.005 4.242
94 1.239 2.915 0.005 4.159
95 1.235 2.996 0.005 4.236
96 1.244 2.987 0.010 4.241
97 1.244 2.955 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.245 2.953 0.011 4.209
100 1.229 2.989 0.009 4.227
101 1.233 2.885 0.009 4.127
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 0.153 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 0.151 0.006 0.000 0.158
115 0.149 0.006 0.000 0.155
116 0.125 0.003 0.000 0.129
117 0.135 0.004 0.000 0.140
--------------------------------------------------
tot 108.05 239.25 16.10 363.40
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): 1056.145
User time (sec): 859.082
System time (sec): 197.063
Elapsed time (sec): 1056.277
Maximum memory used (kb): 941648.
Average memory used (kb): N/A
Minor page faults: 316524
Major page faults: 0
Voluntary context switches: 23278