./iterations/neb0_image02_iter4_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 20:32:24
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 1.66
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
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 1.66 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 0.855 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 0.573 0.510 0.697- 100 1.59 92 1.60 95 1.62 94 1.82
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 0.298 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 0.595- 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 0.068 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- 21 1.64 17 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.925 0.427 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 1.66
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 1.72
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 0.412 0.594 0.678- 10 1.66 31 1.82
95 0.571 0.345 0.691- 30 1.61 31 1.62
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 0.95 31 1.59
101 0.376 0.684 0.794- 116 1.02 117 1.09
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 0.724 0.535 0.772- 100 0.95
116 0.465 0.634 0.805- 101 1.02
117 0.336 0.701 0.752- 101 1.09
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
0.302949440 0.087950420 0.608719580
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345247390 0.345154890 0.536239250
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.326855050 0.590096830 0.616908560
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.346106030 0.838855560 0.539113250
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814397420 0.120968920 0.616733210
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.838995010 0.352475920 0.535917910
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.816620440 0.655081030 0.650220710
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.841776060 0.854908370 0.544563030
0.964912750 0.385893720 0.651219440
0.543757630 0.217124950 0.648551260
0.572811340 0.510487250 0.696982080
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.298474970 0.186210630 0.552058890
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.359350630 0.435971670 0.594508630
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199062640 0.407173100 0.513112680
0.267386660 0.070075480 0.356091680
0.152292930 0.068479390 0.637812640
0.014060210 0.144516440 0.335923740
0.897570970 0.228827030 0.658534080
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.379044470 0.688028560 0.564158570
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.377293180 0.944943140 0.591186660
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187196370 0.862673550 0.519407080
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.917939600 0.535005730 0.679334190
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785365810 0.200470070 0.556178830
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924627070 0.426816340 0.585834860
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706286670 0.434929650 0.514360360
0.758857240 0.097326340 0.359627710
0.667672820 0.099141560 0.650578680
0.508313220 0.185781620 0.337721450
0.393860120 0.152443970 0.661712110
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.840132360 0.717081700 0.585164230
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.886929730 0.977551680 0.593672930
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693555930 0.905587890 0.519046090
0.776272950 0.621851440 0.359577360
0.667962750 0.580293390 0.649222070
0.520238550 0.681272050 0.334016810
0.412254710 0.593942320 0.678255310
0.570638960 0.344814060 0.690828950
0.539630860 0.263211290 0.580809710
0.827356580 0.776812120 0.698169230
0.120798120 0.367023240 0.674197330
0.169742760 0.642699500 0.629147190
0.630862840 0.533032230 0.759598950
0.376305610 0.684281930 0.794213350
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
0.614888640 0.224307720 0.558039650
0.082080820 0.011799960 0.619609810
0.766427660 0.855168400 0.694189910
0.150074260 0.271057650 0.676262820
0.127842960 0.610003540 0.664327350
0.723725130 0.534714050 0.772040270
0.464562930 0.634340490 0.805245030
0.335603400 0.700573050 0.751530500
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
0.30294944 0.08795042 0.60871958
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34524739 0.34515489 0.53623925
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.32685505 0.59009683 0.61690856
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34610603 0.83885556 0.53911325
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81439742 0.12096892 0.61673321
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83899501 0.35247592 0.53591791
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81662044 0.65508103 0.65022071
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84177606 0.85490837 0.54456303
0.96491275 0.38589372 0.65121944
0.54375763 0.21712495 0.64855126
0.57281134 0.51048725 0.69698208
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29847497 0.18621063 0.55205889
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35935063 0.43597167 0.59450863
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19906264 0.40717310 0.51311268
0.26738666 0.07007548 0.35609168
0.15229293 0.06847939 0.63781264
0.01406021 0.14451644 0.33592374
0.89757097 0.22882703 0.65853408
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.37904447 0.68802856 0.56415857
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37729318 0.94494314 0.59118666
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18719637 0.86267355 0.51940708
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.91793960 0.53500573 0.67933419
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78536581 0.20047007 0.55617883
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92462707 0.42681634 0.58583486
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70628667 0.43492965 0.51436036
0.75885724 0.09732634 0.35962771
0.66767282 0.09914156 0.65057868
0.50831322 0.18578162 0.33772145
0.39386012 0.15244397 0.66171211
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84013236 0.71708170 0.58516423
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88692973 0.97755168 0.59367293
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69355593 0.90558789 0.51904609
0.77627295 0.62185144 0.35957736
0.66796275 0.58029339 0.64922207
0.52023855 0.68127205 0.33401681
0.41225471 0.59394232 0.67825531
0.57063896 0.34481406 0.69082895
0.53963086 0.26321129 0.58080971
0.82735658 0.77681212 0.69816923
0.12079812 0.36702324 0.67419733
0.16974276 0.64269950 0.62914719
0.63086284 0.53303223 0.75959895
0.37630561 0.68428193 0.79421335
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
0.61488864 0.22430772 0.55803965
0.08208082 0.01179996 0.61960981
0.76642766 0.85516840 0.69418991
0.15007426 0.27105765 0.67626282
0.12784296 0.61000354 0.66432735
0.72372513 0.53471405 0.77204027
0.46456293 0.63434049 0.80524503
0.33560340 0.70057305 0.75153050
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.95203629 0.85701704 14.26088753
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36420105 3.36329970 12.56284155
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.18498020 5.75009234 14.45273633
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37256791 8.17407701 12.63017270
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93574907 1.17875987 14.44862829
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17543586 3.43463816 12.55531330
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.95741089 6.38331918 15.23316272
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20253530 8.33050073 12.75784841
9.40241861 3.76027189 15.25656065
5.29854835 2.11573499 15.19405138
5.58165700 4.97435112 16.32867314
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.90843562 1.81449597 12.93345902
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50162753 4.24824746 13.92795794
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93973006 3.96762498 12.02103967
2.60550118 0.68283790 8.34240193
1.48399104 0.66728509 14.94247043
0.13700719 1.40821444 7.86991389
8.74621875 2.22976380 15.42792570
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.69353061 6.70437046 13.21692645
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67646548 9.20782834 13.85013189
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82410133 8.40616713 12.16850286
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.94469720 5.21326703 15.91522402
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65285577 1.95344451 13.02997965
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00986205 4.15903500 13.72475163
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88228332 4.23809369 12.05026992
7.39454778 0.94837900 8.42524291
6.50601761 0.96606709 15.24154913
4.95316668 1.81031556 7.91203006
3.83789904 1.48546283 15.50237957
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.18651856 6.98747355 13.70904033
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64252711 9.52557639 13.90837943
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75823092 8.82433819 12.16004570
7.56425203 6.05951942 8.42406333
6.50884278 5.65456449 15.20976690
5.06937091 6.63853286 7.82523894
4.01714182 5.78756403 15.88994836
5.56048863 3.35997854 16.18451958
5.25833578 2.56481504 13.60702403
8.06202727 7.56950588 16.35648531
1.17709554 3.57639190 15.79487930
1.65402777 6.26266959 14.73945904
6.14732939 5.19403662 17.79564113
3.66684228 6.66786210 18.60657622
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
5.99167167 2.18572620 13.07357435
0.79982178 0.11498259 14.51602035
7.46831638 8.33303454 16.26325907
1.46237161 2.64127248 15.84326894
1.24574271 5.94406969 15.56364857
7.05220926 5.21042481 18.08711239
4.52684985 6.18121672 18.86502288
3.27022692 6.82660798 17.60661606
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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) : 0.4227578E+04 (-0.2385947E+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 = 45876.45040798
-Hartree energ DENC = -75987.80535743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.43275209
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02256713
eigenvalues EBANDS = -1933.53668612
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.57846580 eV
energy without entropy = 4227.60103293 energy(sigma->0) = 4227.58598818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4658443E+04 (-0.4558122E+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 = 45876.45040798
-Hartree energ DENC = -75987.80535743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.43275209
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01201122
eigenvalues EBANDS = -6592.01410989
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.86437962 eV
energy without entropy = -430.87639084 energy(sigma->0) = -430.86838336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5115557E+03 (-0.5093432E+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 = 45876.45040798
-Hartree energ DENC = -75987.80535743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.43275209
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159801
eigenvalues EBANDS = -7103.56939057
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.42007351 eV
energy without entropy = -942.43167152 energy(sigma->0) = -942.42393952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1219449E+02 (-0.1214991E+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 = 45876.45040798
-Hartree energ DENC = -75987.80535743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.43275209
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -7115.76387801
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.61456312 eV
energy without entropy = -954.62615896 energy(sigma->0) = -954.61842840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4019949E+00 (-0.4014771E+00)
number of electron 559.9999674 magnetization
augmentation part 51.8961140 magnetization
Broyden mixing:
rms(total) = 0.81299E+01 rms(broyden)= 0.81243E+01
rms(prec ) = 0.84421E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.45040798
-Hartree energ DENC = -75987.80535743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.43275209
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -7116.16587290
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.01655802 eV
energy without entropy = -955.02815385 energy(sigma->0) = -955.02042330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1083026E+03 (-0.4723578E+02)
number of electron 559.9999729 magnetization
augmentation part 42.2393065 magnetization
Broyden mixing:
rms(total) = 0.37656E+01 rms(broyden)= 0.37633E+01
rms(prec ) = 0.37985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
1.1335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.45040798
-Hartree energ DENC = -77296.68612994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.41310897
PAW double counting = 45916.31438505 -45519.72479492
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5759.20967086
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71392692 eV
energy without entropy = -846.72552273 energy(sigma->0) = -846.71779219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4928507E+00 (-0.1433727E+01)
number of electron 559.9999732 magnetization
augmentation part 41.5647141 magnetization
Broyden mixing:
rms(total) = 0.14623E+01 rms(broyden)= 0.14621E+01
rms(prec ) = 0.14906E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2779
1.2779 1.2779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.45040798
-Hartree energ DENC = -77505.95172040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.44744993
PAW double counting = 65552.37246069 -65155.46553315
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5560.80290810
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22107621 eV
energy without entropy = -846.23267205 energy(sigma->0) = -846.22494149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3420597E+00 (-0.9529003E-01)
number of electron 559.9999730 magnetization
augmentation part 41.7749181 magnetization
Broyden mixing:
rms(total) = 0.59475E+00 rms(broyden)= 0.59473E+00
rms(prec ) = 0.61227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5600
1.0864 1.0864 2.5072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.45040798
-Hartree energ DENC = -77605.67622715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.41516965
PAW double counting = 75603.84709759 -75207.00894004
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5464.63529143
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87901656 eV
energy without entropy = -845.89061240 energy(sigma->0) = -845.88288184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4799514E-01 (-0.4261185E-01)
number of electron 559.9999731 magnetization
augmentation part 41.7011230 magnetization
Broyden mixing:
rms(total) = 0.88288E-01 rms(broyden)= 0.88244E-01
rms(prec ) = 0.99187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4948
2.5199 1.0343 1.0343 1.3908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.45040798
-Hartree energ DENC = -77732.91853791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.31174460
PAW double counting = 83486.85892601 -83090.60339785
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5342.65893109
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.83102141 eV
energy without entropy = -845.84261726 energy(sigma->0) = -845.83488670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4598735E-02 (-0.6989655E-02)
number of electron 559.9999731 magnetization
augmentation part 41.6607781 magnetization
Broyden mixing:
rms(total) = 0.58989E-01 rms(broyden)= 0.58960E-01
rms(prec ) = 0.67946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3913
2.5518 1.6722 1.0259 1.0259 0.6807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.45040798
-Hartree energ DENC = -77756.40550552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.83238762
PAW double counting = 83017.26619831 -82620.97416182
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5319.73371356
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.83562015 eV
energy without entropy = -845.84721600 energy(sigma->0) = -845.83948543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1288881E-02 (-0.7467360E-03)
number of electron 559.9999731 magnetization
augmentation part 41.6728850 magnetization
Broyden mixing:
rms(total) = 0.32209E-01 rms(broyden)= 0.32205E-01
rms(prec ) = 0.41924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.5191 2.2476 1.0181 1.0181 1.0162 1.0162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.45040798
-Hartree energ DENC = -77768.76407157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95378775
PAW double counting = 82794.22249046 -82397.84642910
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5307.57928362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.83433127 eV
energy without entropy = -845.84592712 energy(sigma->0) = -845.83819655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4768752E-04 (-0.6715510E-03)
number of electron 559.9999731 magnetization
augmentation part 41.6734100 magnetization
Broyden mixing:
rms(total) = 0.11750E-01 rms(broyden)= 0.11739E-01
rms(prec ) = 0.21658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5199
3.0060 2.5161 1.1566 1.1566 0.9016 0.9511 0.9511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.45040798
-Hartree energ DENC = -77786.45676886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09618090
PAW double counting = 82493.88140449 -82097.44047752
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5290.09389279
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.83437895 eV
energy without entropy = -845.84597480 energy(sigma->0) = -845.83824424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2731388E-02 (-0.4668188E-03)
number of electron 559.9999731 magnetization
augmentation part 41.6780790 magnetization
Broyden mixing:
rms(total) = 0.13240E-01 rms(broyden)= 0.13234E-01
rms(prec ) = 0.17622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5217
3.1205 2.5459 1.1913 1.1913 1.1667 1.1667 0.8954 0.8954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.45040798
-Hartree energ DENC = -77801.15219799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17812824
PAW double counting = 82391.75460725 -81995.26428159
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.53254107
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.83711034 eV
energy without entropy = -845.84870619 energy(sigma->0) = -845.84097563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4156737E-02 (-0.3215474E-03)
number of electron 559.9999731 magnetization
augmentation part 41.6768933 magnetization
Broyden mixing:
rms(total) = 0.88074E-02 rms(broyden)= 0.87972E-02
rms(prec ) = 0.11798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5449
3.3834 2.5198 1.7718 1.1355 1.1355 0.8774 1.0597 1.0105 1.0105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.45040798
-Hartree energ DENC = -77809.49494658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20456435
PAW double counting = 82454.82296609 -82058.33771466
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5267.21531110
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84126708 eV
energy without entropy = -845.85286293 energy(sigma->0) = -845.84513236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3778242E-02 (-0.9355594E-04)
number of electron 559.9999731 magnetization
augmentation part 41.6754372 magnetization
Broyden mixing:
rms(total) = 0.36635E-02 rms(broyden)= 0.36581E-02
rms(prec ) = 0.58828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7090
4.7376 2.7609 2.4564 1.1210 1.1210 1.0860 1.0860 0.9289 0.8959 0.8959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.45040798
-Hartree energ DENC = -77816.78162803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23426896
PAW double counting = 82513.11159288 -82116.63066465
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5259.95778930
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84504532 eV
energy without entropy = -845.85664117 energy(sigma->0) = -845.84891061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2892124E-02 (-0.4920114E-04)
number of electron 559.9999731 magnetization
augmentation part 41.6741602 magnetization
Broyden mixing:
rms(total) = 0.38112E-02 rms(broyden)= 0.38094E-02
rms(prec ) = 0.45075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7508
5.5307 2.8348 2.4667 1.1030 1.1030 1.3356 1.0351 1.0351 1.1053 0.8549
0.8549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.45040798
-Hartree energ DENC = -77822.29747078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.24313053
PAW double counting = 82549.77227679 -82153.29741790
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5254.44763091
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84793745 eV
energy without entropy = -845.85953330 energy(sigma->0) = -845.85180273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1098643E-02 (-0.2581660E-04)
number of electron 559.9999731 magnetization
augmentation part 41.6743388 magnetization
Broyden mixing:
rms(total) = 0.26286E-02 rms(broyden)= 0.26262E-02
rms(prec ) = 0.31010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6939
5.6830 2.8315 2.4436 1.5091 1.1482 1.1482 1.0043 1.0043 1.0020 1.0020
0.7751 0.7751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.45040798
-Hartree energ DENC = -77823.62011535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23916401
PAW double counting = 82539.47928329 -82143.00468569
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5253.12185717
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84903609 eV
energy without entropy = -845.86063194 energy(sigma->0) = -845.85290137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.6591436E-03 (-0.3399938E-05)
number of electron 559.9999731 magnetization
augmentation part 41.6745426 magnetization
Broyden mixing:
rms(total) = 0.17246E-02 rms(broyden)= 0.17244E-02
rms(prec ) = 0.20935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8338
6.6669 3.1003 2.4637 2.4637 0.9685 0.9685 1.1926 1.1926 1.0515 1.0515
0.8523 0.9333 0.9333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.45040798
-Hartree energ DENC = -77824.09935812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23571096
PAW double counting = 82527.57180238 -82131.09716590
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5252.63985936
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84969523 eV
energy without entropy = -845.86129108 energy(sigma->0) = -845.85356052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.6437350E-03 (-0.5981206E-05)
number of electron 559.9999731 magnetization
augmentation part 41.6749439 magnetization
Broyden mixing:
rms(total) = 0.83550E-03 rms(broyden)= 0.83440E-03
rms(prec ) = 0.98579E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8423
7.1269 3.4092 2.5316 2.5316 0.9981 0.9981 1.1685 1.1685 1.0798 1.0798
1.0027 1.0027 0.8477 0.8477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.45040798
-Hartree energ DENC = -77824.83993726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23305671
PAW double counting = 82522.03379300 -82125.55946031
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5251.89696593
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85033897 eV
energy without entropy = -845.86193482 energy(sigma->0) = -845.85420425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2787
total energy-change (2. order) :-0.1098201E-03 (-0.3796738E-05)
number of electron 559.9999731 magnetization
augmentation part 41.6745940 magnetization
Broyden mixing:
rms(total) = 0.75334E-03 rms(broyden)= 0.75200E-03
rms(prec ) = 0.83459E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8264
7.5159 3.6214 2.7587 2.4720 1.2350 1.2350 0.9845 0.9845 1.1366 1.1366
0.9376 0.9376 0.9053 0.7675 0.7675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.45040798
-Hartree energ DENC = -77824.99830035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23561850
PAW double counting = 82523.15042672 -82126.67653346
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5251.74083501
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85044879 eV
energy without entropy = -845.86204464 energy(sigma->0) = -845.85431407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4306511E-04 (-0.4450717E-06)
number of electron 559.9999731 magnetization
augmentation part 41.6747455 magnetization
Broyden mixing:
rms(total) = 0.59257E-03 rms(broyden)= 0.59252E-03
rms(prec ) = 0.64561E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8145
7.5594 3.7683 2.7762 2.4167 1.6499 1.2111 1.2111 0.9733 0.9733 1.0419
1.0419 0.8264 0.8780 0.8780 0.9129 0.9129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.45040798
-Hartree energ DENC = -77825.04781925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23554996
PAW double counting = 82523.09332393 -82126.61840606
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5251.69231525
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85049185 eV
energy without entropy = -845.86208770 energy(sigma->0) = -845.85435714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2150298E-04 (-0.2147591E-06)
number of electron 559.9999731 magnetization
augmentation part 41.6747921 magnetization
Broyden mixing:
rms(total) = 0.31271E-03 rms(broyden)= 0.31262E-03
rms(prec ) = 0.35256E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8757
7.7400 4.4727 2.9014 2.4788 2.1779 1.0008 1.0008 1.2022 1.2022 0.9979
0.9979 1.0243 1.0243 1.0706 0.9418 0.8267 0.8267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.45040798
-Hartree energ DENC = -77825.06933834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23598376
PAW double counting = 82525.09542778 -82128.62007597
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5251.67168542
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85051335 eV
energy without entropy = -845.86210921 energy(sigma->0) = -845.85437864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1441249E-04 (-0.1811699E-06)
number of electron 559.9999731 magnetization
augmentation part 41.6747630 magnetization
Broyden mixing:
rms(total) = 0.10458E-03 rms(broyden)= 0.10436E-03
rms(prec ) = 0.12981E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8886
7.9512 4.7106 2.8409 2.5666 2.3441 1.6222 0.9996 0.9996 1.1425 1.1425
1.1212 1.1212 0.9387 0.9387 0.9650 0.8550 0.8672 0.8672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.45040798
-Hartree energ DENC = -77825.11671251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23683602
PAW double counting = 82525.56539121 -82129.08970197
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5251.62551533
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85052777 eV
energy without entropy = -845.86212362 energy(sigma->0) = -845.85439305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3123234E-05 (-0.5801067E-07)
number of electron 559.9999731 magnetization
augmentation part 41.6747630 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.45040798
-Hartree energ DENC = -77825.14839024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23713654
PAW double counting = 82525.84144320 -82129.36583236
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5251.59406284
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85053089 eV
energy without entropy = -845.86212674 energy(sigma->0) = -845.85439617
--------------------------------------------------------------------------------------------------------
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 -90.2604 2 -90.2718 3 -90.1908 4 -89.9544 5 -90.0014
6 -90.2075 7 -90.3151 8 -90.1384 9 -90.2134 10 -89.9480
11 -89.9260 12 -90.3718 13 -90.1945 14 -90.2415 15 -90.4162
16 -90.2526 17 -91.1488 18 -89.9713 19 -90.3452 20 -90.1789
21 -90.4224 22 -90.2024 23 -90.1450 24 -90.6267 25 -89.9491
26 -90.5296 27 -90.1729 28 -91.1726 29 -90.7460 30 -90.6529
31 -90.7305 32 -75.4470 33 -76.2538 34 -76.1303 35 -75.9460
36 -76.4632 37 -76.0682 38 -76.1228 39 -75.7812 40 -76.0559
41 -76.1731 42 -76.0627 43 -75.6458 44 -76.1581 45 -76.2584
46 -76.1595 47 -76.7143 48 -75.4766 49 -75.9207 50 -76.0817
51 -76.0586 52 -76.4294 53 -76.1628 54 -76.1386 55 -76.1572
56 -76.0429 57 -76.2729 58 -76.0420 59 -76.2924 60 -76.0821
61 -76.0386 62 -76.4865 63 -75.4793 64 -76.4666 65 -76.1135
66 -76.8916 67 -76.5191 68 -76.3837 69 -76.0950 70 -76.5497
71 -76.0655 72 -76.3143 73 -76.0505 74 -76.5042 75 -76.2375
76 -76.7394 77 -76.2566 78 -76.3416 79 -75.5077 80 -76.0650
81 -76.0695 82 -76.5044 83 -76.5019 84 -76.1980 85 -76.1378
86 -76.9069 87 -76.0412 88 -76.4810 89 -76.0324 90 -76.4409
91 -76.1442 92 -76.3458 93 -76.1558 94 -75.6433 95 -76.7228
96 -76.5332 97 -76.2725 98 -76.3388 99 -75.9517 100 -76.6727
101 -74.5011 102 -38.9354 103 -40.6763 104 -38.9715 105 -40.6274
106 -38.9528 107 -40.7289 108 -38.9837 109 -40.7090 110 -40.4571
111 -40.2750 112 -40.5386 113 -40.2287 114 -40.0899 115 -41.2254
116 -38.4355 117 -37.9650
E-fermi : -1.0209 XC(G=0): -6.1544 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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260 -3.0344 2.00000
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262 -3.0015 2.00000
263 -2.9906 2.00000
264 -2.9580 2.00000
265 -2.9503 2.00000
266 -2.8979 2.00000
267 -2.8440 2.00000
268 -2.8228 2.00000
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270 -2.7458 2.00000
271 -2.6927 2.00000
272 -2.6488 2.00000
273 -2.6240 2.00000
274 -2.6121 2.00000
275 -2.5665 2.00000
276 -2.5017 2.00000
277 -2.4272 2.00000
278 -2.4078 2.00000
279 -2.0335 2.00000
280 -1.1893 2.00004
281 2.5556 -0.00000
282 3.1258 -0.00000
283 3.5848 -0.00000
284 3.9050 -0.00000
285 4.3821 0.00000
286 4.4376 0.00000
287 4.4649 0.00000
288 4.5814 0.00000
289 4.6148 0.00000
290 4.7457 0.00000
291 4.8196 0.00000
292 4.8701 0.00000
293 5.1556 0.00000
294 5.2079 0.00000
295 5.2259 0.00000
296 5.2526 0.00000
297 5.3272 0.00000
298 5.3820 0.00000
299 5.4225 0.00000
300 5.4750 0.00000
301 5.5600 0.00000
302 5.6010 0.00000
303 5.6973 0.00000
304 5.7772 0.00000
305 5.8284 0.00000
306 5.8855 0.00000
307 5.9598 0.00000
308 5.9883 0.00000
309 6.0608 0.00000
310 6.1020 0.00000
311 6.2019 0.00000
312 6.2335 0.00000
313 6.2516 0.00000
314 6.2928 0.00000
315 6.3522 0.00000
316 6.3718 0.00000
317 6.3807 0.00000
318 6.4179 0.00000
319 6.4337 0.00000
320 6.4758 0.00000
321 6.5522 0.00000
322 6.5691 0.00000
323 6.5891 0.00000
324 6.6048 0.00000
325 6.6525 0.00000
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327 6.6890 0.00000
328 6.7376 0.00000
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331 6.8277 0.00000
332 6.8523 0.00000
333 6.8825 0.00000
334 6.8962 0.00000
335 6.9255 0.00000
336 6.9427 0.00000
337 6.9784 0.00000
338 7.0458 0.00000
339 7.0693 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9091 2.00000
3 -21.7899 2.00000
4 -21.7457 2.00000
5 -21.6580 2.00000
6 -21.5511 2.00000
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339 7.0860 0.00000
--------------------------------------------------------------------------------------------------------
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
19.204 26.799 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.799 37.401 -0.003 -0.001 -0.002 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000
-0.001 -0.002 0.000 -0.000 4.282 0.000 -0.000 7.986
-0.004 -0.005 7.987 -0.000 0.000 14.905 -0.001 0.000
-0.001 -0.002 -0.000 7.986 -0.000 -0.001 14.904 -0.001
-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.905
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.013 0.075 -0.082 -0.007 -0.033
-7.078 3.882 -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
0.013 -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 57502.01001 57505.50674-69131.25495 -46.72486 390.10721 -134.72035
Hartree 67486.56454 67217.09799-56878.44899 12.71996 434.54486 -103.20033
E(xc) -2610.31759 -2608.91774 -2610.52107 0.50552 -0.24017 -0.17134
Local ************************118106.97327 41.26213 -846.50946 214.34275
n-local -801.24067 -794.06274 -778.24179 -9.40220 -4.42110 0.38870
augment 335.60346 332.11413 329.72836 0.86523 1.86512 1.37507
Kinetic 10529.16280 10475.71053 10436.23557 12.92695 29.56098 16.17081
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.0152122 -24.1481662 -41.9323898 12.1527319 4.9074399 -5.8146890
in kB -16.5765141 -17.3925147 -30.2014530 8.7529035 3.5345425 -4.1879811
external PRESSURE = -21.3901606 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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-.246E+02 -.192E+02 -.926E+03 -.119E+01 0.224E+02 0.947E+03 0.247E+02 -.260E+01 -.197E+02 -.225E-03 0.192E-03 0.646E-03
0.903E+02 -.948E+02 -.681E+03 -.112E+03 0.110E+03 0.706E+03 0.211E+02 -.143E+02 -.259E+02 -.619E-03 0.447E-03 0.726E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.534E+00 -.160E-05 -.434E-04 -.378E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.122E-05 -.363E-04 -.857E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.891E-05 -.327E-05 -.869E-05
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.194E-06 0.495E-04 -.128E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.112E-04 -.470E-04 -.964E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.188E-04 -.480E-04 -.368E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.295E-04 -.223E-04 0.279E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.117E-04 0.606E-04 -.672E-04
-.338E+02 0.381E+02 -.268E+02 0.396E+02 -.411E+02 0.223E+02 -.576E+01 0.294E+01 0.443E+01 -.221E-05 -.313E-04 0.292E-04
0.459E+02 0.541E+02 -.964E+02 -.518E+02 -.587E+02 0.930E+02 0.582E+01 0.461E+01 0.336E+01 0.403E-05 -.506E-04 0.803E-04
0.477E+02 -.761E+02 -.145E+03 -.527E+02 0.827E+02 0.145E+03 0.499E+01 -.661E+01 0.538E+00 -.228E-04 -.287E-04 0.101E-03
-.262E+02 0.752E+02 -.163E+03 0.288E+02 -.829E+02 0.164E+03 -.256E+01 0.774E+01 -.520E+00 0.347E-04 -.235E-04 0.186E-03
0.281E+02 -.236E+01 -.204E+03 -.318E+02 -.234E+00 0.211E+03 0.366E+01 0.259E+01 -.697E+01 0.466E-05 0.437E-04 0.212E-03
-.897E+02 -.153E+01 -.169E+03 0.990E+02 0.182E+01 0.172E+03 -.846E+01 -.189E+00 -.300E+01 -.214E-04 0.452E-04 0.505E-04
-.495E+02 0.220E+02 -.134E+03 0.536E+02 -.243E+02 0.134E+03 -.570E+01 0.318E+01 -.222E+01 -.100E-03 0.478E-04 0.523E-04
0.426E+02 -.338E+02 -.759E+02 -.422E+02 0.334E+02 0.743E+02 0.232E+01 -.993E+00 0.487E+01 -.528E-04 0.594E-04 0.170E-03
-----------------------------------------------------------------------------------------------
-.118E+03 -.341E+02 0.999E+02 0.895E-12 0.270E-12 0.480E-11 0.119E+03 0.342E+02 -.999E+02 -.895E-03 0.612E-03 0.213E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.010140 0.077867 0.099651
3.64319 1.18663 7.19093 -0.079154 -0.051532 -0.050270
2.95204 0.85702 14.26089 -0.014411 -0.003376 0.006089
0.98016 3.85214 3.50165 -0.003214 -0.026155 -0.003856
0.91191 3.70066 10.83196 -0.082099 0.517219 -0.604058
3.42637 3.59238 5.35134 -0.006197 0.013323 -0.056017
3.36420 3.36330 12.56284 -0.024516 -0.023918 -0.052583
1.25716 6.12920 8.94385 -0.108955 -0.232524 0.261732
3.70061 6.06168 7.17946 -0.040744 -0.000604 0.067978
3.18498 5.75009 14.45274 0.568180 -0.096779 0.556861
1.10768 8.70983 3.42919 -0.003423 -0.005392 -0.015258
0.86185 8.51466 10.85531 0.345841 -0.160088 -0.045422
3.50580 8.47334 5.34819 -0.025237 -0.027096 -0.059850
3.37257 8.17408 12.63017 -0.007639 0.047843 -0.005666
6.08976 1.66641 9.05526 0.029848 -0.042792 -0.205663
8.47391 0.94253 7.21552 0.080288 -0.031974 -0.084998
7.93575 1.17876 14.44863 -0.006124 0.000228 0.005207
5.81565 3.57445 3.47499 0.049274 -0.010317 0.014529
5.84833 4.11701 10.79491 -0.294643 0.846208 -0.181089
8.25403 3.36542 5.37144 0.012812 0.058849 -0.062691
8.17544 3.43464 12.55531 0.032306 -0.013153 -0.034852
6.16166 6.59339 9.01815 -0.058604 -0.078276 0.127551
8.53625 5.87040 7.14229 0.066085 0.024593 0.045891
7.95741 6.38332 15.23316 0.235540 0.122171 -0.006785
5.88685 8.45173 3.45303 0.040160 0.004205 0.025924
5.75108 8.99104 10.84739 0.336493 -0.664452 0.579152
8.35242 8.26439 5.29994 0.010126 0.010023 -0.085520
8.20254 8.33050 12.75785 0.034045 0.021168 -0.046248
9.40242 3.76027 15.25656 0.058312 -0.017565 -0.065673
5.29855 2.11573 15.19405 -0.095032 -0.336390 -0.203982
5.58166 4.97435 16.32867 -2.897104 1.150777 -1.710274
0.69799 0.14651 2.41642 -0.013349 -0.013942 0.011651
0.79461 0.27824 10.26788 -0.118925 0.008974 -0.072725
2.93808 2.34424 6.28344 0.006198 0.014039 0.021878
2.90844 1.81450 12.93346 0.020529 -0.020568 -0.040290
1.50512 2.61629 2.51596 0.003678 0.035533 0.002127
1.52236 2.69321 9.71735 -0.028426 -0.178583 -0.088983
4.07524 4.76882 6.27120 0.020559 -0.076715 -0.021136
3.50163 4.24825 13.92796 -0.031285 -0.042405 -0.041390
4.53334 3.00847 4.30796 0.039788 -0.020446 -0.003283
4.37021 3.65170 11.25589 -0.478575 -0.697910 1.180985
2.17067 4.24195 4.54961 -0.045249 0.021255 0.005671
1.93973 3.96762 12.02104 0.001574 -0.000361 -0.004218
2.60550 0.68284 8.34240 0.033579 -0.005390 -0.029680
1.48399 0.66729 14.94247 -0.016660 0.018689 0.018907
0.13701 1.40821 7.86991 -0.045771 0.025378 -0.040843
8.74622 2.22976 15.42793 -0.031677 0.039012 0.023120
0.49536 5.06854 2.56549 -0.006965 -0.014004 0.013532
0.69133 5.13438 10.09884 -0.295883 0.186188 -0.502530
3.00486 7.23003 6.27931 -0.013521 0.056737 -0.020804
3.69353 6.70437 13.21693 -0.010475 -0.091252 0.068310
1.61609 7.42942 2.49391 0.005801 0.000556 0.013402
1.40408 7.58213 9.65039 -0.035055 0.126978 0.027290
4.11017 9.66701 6.28089 0.020027 -0.031431 0.011059
3.67647 9.20783 13.85013 0.012592 -0.003508 -0.024024
4.64460 7.88531 4.34328 0.019911 0.003713 0.018710
4.28641 8.47814 11.32577 0.207751 0.029383 -0.106984
2.27596 9.10900 4.49739 -0.019835 0.024808 0.021063
1.82410 8.40617 12.16850 0.002829 0.003576 0.005381
2.70045 5.62431 8.39224 0.072704 0.020941 -0.084391
0.28041 6.25708 7.65577 -0.021629 0.063920 -0.094338
8.94470 5.21327 15.91522 0.016696 -0.073313 0.159973
5.43753 9.62382 2.44379 0.010463 -0.009415 0.003458
5.60880 0.78033 10.33861 0.075469 -0.047485 0.245153
7.96584 1.89758 6.00423 -0.028072 0.030571 0.027038
7.65286 1.95344 13.02998 0.015376 0.012699 -0.013129
6.33914 2.30596 2.53196 -0.010726 0.021963 -0.002571
6.42018 3.16217 9.60558 0.087752 -0.058672 0.186125
8.56655 4.33340 6.63840 -0.013428 -0.094011 -0.045362
9.00986 4.15903 13.72475 -0.013409 -0.002174 -0.048152
9.50238 3.20729 4.35038 0.056671 -0.030558 -0.010478
9.22310 3.17975 11.40751 1.070203 -0.332425 -1.729247
6.98005 3.94776 4.55312 -0.050745 0.013276 -0.000102
6.88228 4.23809 12.05027 0.016020 0.015490 0.007433
7.39455 0.94838 8.42524 -0.089175 0.023386 0.071927
6.50602 0.96607 15.24155 0.039946 -0.018847 0.009062
4.95317 1.81032 7.91203 0.072376 0.014947 0.080325
3.83790 1.48546 15.50238 -0.076543 -0.046947 0.005152
5.40081 4.76328 2.47208 -0.007843 0.001547 -0.020544
5.72889 5.64051 10.25825 -0.181948 0.058370 -0.335312
8.05086 6.77733 5.88571 -0.035084 0.046404 -0.006574
8.18652 6.98747 13.70904 0.017324 0.035763 -0.082901
6.37924 7.16884 2.51406 0.012070 0.012999 0.003575
6.31915 8.09314 9.62248 -0.009860 0.119501 -0.061088
8.66875 9.20291 6.59193 0.009548 -0.029954 0.007491
8.64253 9.52558 13.90838 -0.001550 0.002313 0.004693
9.59971 8.13111 4.27945 0.068203 -0.026363 0.007405
9.12757 8.07245 11.38136 -0.744648 0.398182 1.692876
7.08244 8.86113 4.48485 -0.059163 0.038159 -0.013385
6.75823 8.82434 12.16005 0.007825 -0.003603 0.006045
7.56425 6.05952 8.42406 -0.017574 -0.008517 -0.014149
6.50884 5.65456 15.20977 0.298582 0.192829 -0.838335
5.06937 6.63853 7.82524 0.005615 0.019554 -0.056007
4.01714 5.78756 15.88995 2.134483 -1.170497 0.869467
5.56049 3.35998 16.18452 -0.100692 -0.375030 -0.151979
5.25834 2.56482 13.60702 0.003371 0.043340 -0.111212
8.06203 7.56951 16.35649 -0.000093 0.007773 0.019123
1.17710 3.57639 15.79488 0.022481 -0.009297 0.014578
1.65403 6.26267 14.73946 0.203729 -0.010556 0.002317
6.14733 5.19404 17.79564 -1.149061 0.600365 1.323810
3.66684 6.66786 18.60658 -1.053214 0.583947 -0.968724
1.00570 1.09031 2.51267 0.003012 -0.017391 -0.011155
1.94674 2.90037 1.69924 0.007276 -0.015818 -0.001310
0.93543 5.96285 2.56643 0.009895 0.010595 -0.008869
2.04724 7.67811 1.65985 -0.000177 -0.015479 0.006011
5.77267 0.81621 2.53088 0.002569 -0.016591 -0.025378
6.71537 2.57148 1.67677 0.000550 -0.012765 0.007581
5.77530 5.68547 2.53725 0.013084 0.017719 -0.007516
6.76885 7.42156 1.66092 0.004423 -0.018057 0.009749
5.99167 2.18573 13.07357 0.033550 -0.011467 -0.027058
0.79982 0.11498 14.51602 0.001393 -0.003524 -0.002354
7.46832 8.33303 16.26326 0.004264 0.011210 0.018067
1.46237 2.64127 15.84327 0.016110 -0.001311 0.002730
1.24574 5.94407 15.56365 -0.002331 -0.004113 0.067366
7.05221 5.21042 18.08711 0.833441 0.096526 0.031669
4.52685 6.18122 18.86502 -1.676307 0.872631 -2.030656
3.27023 6.82661 17.60662 2.731281 -1.393128 3.256066
-----------------------------------------------------------------------------------
total drift: 0.090344 0.082577 0.036228
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.8505308907 eV
energy without entropy= -845.8621267421 energy(sigma->0) = -845.85439617
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.153
6 0.619 0.975 0.509 2.103
7 0.606 0.927 0.473 2.006
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.964 0.485 2.073
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
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 0.518 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 2.045
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 0.898 0.437 1.936
29 0.624 0.960 0.478 2.062
30 0.629 0.980 0.498 2.106
31 0.617 0.949 0.480 2.046
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 2.972 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 3.001 0.006 4.244
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 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.236 2.990 0.006 4.231
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 4.238
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 2.955 0.006 4.201
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 2.997 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 4.241
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 2.973 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 1.233 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 3.002 0.007 4.248
93 1.231 3.007 0.005 4.242
94 1.239 2.908 0.005 4.152
95 1.234 3.000 0.005 4.239
96 1.244 2.987 0.010 4.241
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.245 2.956 0.011 4.211
100 1.229 3.016 0.010 4.254
101 1.231 2.889 0.009 4.129
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 0.155 0.006 0.000 0.161
116 0.138 0.005 0.000 0.143
117 0.122 0.003 0.000 0.126
--------------------------------------------------
tot 108.06 239.29 16.12 363.47
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 1018.741
User time (sec): 824.630
System time (sec): 194.111
Elapsed time (sec): 1020.223
Maximum memory used (kb): 943824.
Average memory used (kb): N/A
Minor page faults: 313875
Major page faults: 0
Voluntary context switches: 23201