./iterations/neb0_image02_iter64_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 18:54:01
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 0.301 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.345 0.536- 43 1.64 39 1.64 35 1.65 41 1.67
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.334 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.539- 55 1.62 57 1.62 51 1.63 59 1.63
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.839 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.820 0.654 0.649- 92 1.63 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 1.67
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.856 0.544- 82 1.64 90 1.64 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.213 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.571 0.511 0.693- 92 1.63 94 1.64 95 1.64 100 1.64
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 0.551- 3 1.64 7 1.65
36 0.154 0.268 0.107- 103 0.97 4 1.67
37 0.156 0.276 0.415- 1 1.62 5 1.62
38 0.418 0.489 0.268- 9 1.62 6 1.63
39 0.360 0.436 0.595- 10 1.62 7 1.64
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.67
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.407 0.513- 5 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.150 0.070 0.637- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.659- 17 1.65 29 1.67
48 0.051 0.520 0.110- 104 1.00 4 1.61
49 0.071 0.527 0.431- 5 1.63 8 1.63
50 0.308 0.742 0.268- 9 1.63 13 1.63
51 0.386 0.689 0.567- 14 1.63 10 1.64
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.376 0.945 0.591- 3 1.62 14 1.62
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 26 1.62 14 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.857 0.519- 14 1.63 12 1.64
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.922 0.536 0.680- 29 1.66 24 1.68
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.786 0.202 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 0.926 0.428 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.716 0.405 0.194- 20 1.62 18 1.63
74 0.706 0.436 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.650- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.151 0.661- 30 1.62 3 1.65
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.845 0.719 0.585- 28 1.64 24 1.66
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.888 0.979 0.593- 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 1.67
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.906 0.519- 28 1.64 26 1.67
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.674 0.574 0.644- 24 1.63 31 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.424 0.585 0.679- 31 1.64 10 1.66
95 0.572 0.343 0.689- 30 1.62 31 1.64
96 0.539 0.260 0.580- 110 0.98 30 1.65
97 0.827 0.775 0.698- 112 0.97 24 1.64
98 0.123 0.366 0.673- 113 0.98 29 1.62
99 0.181 0.647 0.634- 114 0.97 10 1.63
100 0.622 0.547 0.758- 115 0.97 31 1.64
101 0.383 0.680 0.797- 117 0.98 116 0.98
102 0.103 0.112 0.107- 32 1.00
103 0.200 0.298 0.073- 36 0.97
104 0.096 0.612 0.110- 48 1.00
105 0.210 0.788 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.264 0.072- 67 0.97
108 0.593 0.583 0.108- 79 1.00
109 0.695 0.762 0.071- 83 0.97
110 0.616 0.224 0.557- 96 0.98
111 0.080 0.012 0.619- 45 0.98
112 0.768 0.855 0.694- 97 0.97
113 0.151 0.269 0.676- 98 0.98
114 0.133 0.609 0.667- 99 0.97
115 0.719 0.538 0.766- 100 0.97
116 0.472 0.633 0.800- 101 0.98
117 0.370 0.679 0.755- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.128209070 0.127878220 0.385805960
0.373878220 0.121776770 0.306941700
0.301180890 0.087428080 0.608154980
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345116340 0.344631340 0.536111090
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334379370 0.589106420 0.618908580
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347323840 0.837166330 0.539435350
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814688760 0.121870200 0.616779710
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839379400 0.353644170 0.535939080
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.820026170 0.654370220 0.649319920
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842821500 0.856121430 0.544462210
0.966201310 0.386326250 0.651098250
0.543493850 0.213431720 0.647368390
0.571183250 0.510704020 0.692706080
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.297878030 0.185816050 0.551460820
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360085580 0.435723780 0.594631170
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199194260 0.407296560 0.513174150
0.267386660 0.070075480 0.356091680
0.150093040 0.069763970 0.636925550
0.014060210 0.144516440 0.335923740
0.895834650 0.230751530 0.658821110
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.386416090 0.688858440 0.566787770
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376190820 0.944921330 0.590924200
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188275590 0.857366090 0.519181790
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.922059890 0.535878670 0.679719440
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.786007410 0.201699320 0.556247470
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.925660260 0.428000600 0.585736810
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706471930 0.435676870 0.514324880
0.758857240 0.097326340 0.359627710
0.667889260 0.096193330 0.649825020
0.508313220 0.185781620 0.337721450
0.392823350 0.150576740 0.661099720
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.845384080 0.718628560 0.584758390
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.888212360 0.979032250 0.593414910
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693920030 0.905957900 0.519159570
0.776272950 0.621851440 0.359577360
0.673858120 0.574180590 0.644341200
0.520238550 0.681272050 0.334016810
0.423988440 0.585413790 0.679334350
0.572364710 0.342723300 0.688856260
0.538914350 0.259644010 0.579517760
0.826733140 0.774705900 0.697892030
0.122637930 0.365575870 0.673280240
0.181164350 0.646940770 0.633731050
0.621569700 0.546679570 0.757799230
0.383043880 0.680231660 0.796524250
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
0.616359000 0.223825970 0.557040750
0.079580620 0.012293390 0.619295780
0.768085120 0.854883790 0.694498780
0.150530630 0.269166750 0.675574390
0.132997170 0.608962530 0.666592450
0.719074620 0.538015610 0.765950830
0.471668790 0.633028220 0.800373500
0.370368010 0.678636740 0.755197090
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
0.30118089 0.08742808 0.60815498
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34511634 0.34463134 0.53611109
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33437937 0.58910642 0.61890858
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34732384 0.83716633 0.53943535
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81468876 0.12187020 0.61677971
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83937940 0.35364417 0.53593908
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.82002617 0.65437022 0.64931992
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84282150 0.85612143 0.54446221
0.96620131 0.38632625 0.65109825
0.54349385 0.21343172 0.64736839
0.57118325 0.51070402 0.69270608
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29787803 0.18581605 0.55146082
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36008558 0.43572378 0.59463117
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19919426 0.40729656 0.51317415
0.26738666 0.07007548 0.35609168
0.15009304 0.06976397 0.63692555
0.01406021 0.14451644 0.33592374
0.89583465 0.23075153 0.65882111
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38641609 0.68885844 0.56678777
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37619082 0.94492133 0.59092420
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18827559 0.85736609 0.51918179
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92205989 0.53587867 0.67971944
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78600741 0.20169932 0.55624747
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92566026 0.42800060 0.58573681
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70647193 0.43567687 0.51432488
0.75885724 0.09732634 0.35962771
0.66788926 0.09619333 0.64982502
0.50831322 0.18578162 0.33772145
0.39282335 0.15057674 0.66109972
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84538408 0.71862856 0.58475839
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88821236 0.97903225 0.59341491
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69392003 0.90595790 0.51915957
0.77627295 0.62185144 0.35957736
0.67385812 0.57418059 0.64434120
0.52023855 0.68127205 0.33401681
0.42398844 0.58541379 0.67933435
0.57236471 0.34272330 0.68885626
0.53891435 0.25964401 0.57951776
0.82673314 0.77470590 0.69789203
0.12263793 0.36557587 0.67328024
0.18116435 0.64694077 0.63373105
0.62156970 0.54667957 0.75779923
0.38304388 0.68023166 0.79652425
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
0.61635900 0.22382597 0.55704075
0.07958062 0.01229339 0.61929578
0.76808512 0.85488379 0.69449878
0.15053063 0.26916675 0.67557439
0.13299717 0.60896253 0.66659245
0.71907462 0.53801561 0.76595083
0.47166879 0.63302822 0.80037350
0.37036801 0.67863674 0.75519709
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.93480297 0.85192719 14.24766026
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36292405 3.35819806 12.55983906
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.25829958 5.74044147 14.49959216
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38443464 8.15761661 12.63771876
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93858798 1.18754223 14.44971768
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17918148 3.44602196 12.55580927
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.99059741 6.37639282 15.21205930
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.21272240 8.34232117 12.75548643
9.41497475 3.76448660 15.25372145
5.29597799 2.07974698 15.16633948
5.56579237 4.97646340 16.22849638
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.90261885 1.81065105 12.91944762
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50878912 4.24583194 13.93082877
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94101261 3.96882802 12.02247977
2.60550118 0.68283790 8.34240193
1.46255461 0.67980245 14.92168797
0.13700719 1.40821444 7.86991389
8.72929950 2.24851675 15.43465014
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76536203 6.71245707 13.27852250
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.66572373 9.20761581 13.84398306
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83461760 8.35444954 12.16322484
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98484663 5.22177324 15.92424953
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65910773 1.96542272 13.03158773
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.01992978 4.17057481 13.72245455
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88408856 4.24537484 12.04943870
7.39454778 0.94837900 8.42524291
6.50812667 0.93733859 15.22389262
4.95316668 1.81031556 7.91203006
3.82779643 1.46726794 15.48803269
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.23769300 7.00254665 13.69953244
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.65502546 9.54000353 13.90233462
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76177883 8.82794368 12.16270427
7.56425203 6.05951942 8.42406333
6.56628916 5.59499941 15.09541944
5.06937091 6.63853286 7.82523894
4.13147904 5.70445930 15.91522776
5.57730489 3.33960551 16.13830403
5.25135388 2.53005432 13.57675664
8.05595227 7.54898220 16.34999115
1.19502323 3.56228826 15.77339401
1.76532340 6.30399788 14.84684825
6.05677406 5.32702067 17.75347786
3.73250214 6.62839497 18.66071524
1.00570318 1.09030834 2.51266718
1.94674178 2.90036917 1.69924430
0.93542909 5.96284992 2.56643276
2.04724421 7.67810817 1.65985417
5.77267061 0.81620821 2.53087775
6.71536985 2.57148191 1.67677411
5.77530460 5.68546733 2.53725031
6.76885359 7.42156186 1.66092084
6.00599933 2.18103188 13.05017244
0.77545903 0.11979073 14.50866336
7.48446720 8.33026121 16.27049518
1.46681863 2.62284695 15.82714063
1.29596698 5.93392576 15.61671461
7.00689320 5.24259627 17.94445094
4.59609162 6.16842954 18.75089424
3.60898441 6.61285356 17.69251576
--------------------------------------------------------------------------------------------------------
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 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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 1344
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) : 0.4233965E+04 (-0.2386558E+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 = 46090.92201112
-Hartree energ DENC = -76195.28391848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97894532
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01019685
eigenvalues EBANDS = -1934.72217542
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.96497579 eV
energy without entropy = 4233.95477894 energy(sigma->0) = 4233.96157684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664454E+04 (-0.4562907E+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 = 46090.92201112
-Hartree energ DENC = -76195.28391848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97894532
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02330720
eigenvalues EBANDS = -6599.18956812
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.48930656 eV
energy without entropy = -430.51261375 energy(sigma->0) = -430.49707562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128811E+03 (-0.5106730E+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 = 46090.92201112
-Hartree energ DENC = -76195.28391848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97894532
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01194041
eigenvalues EBANDS = -7112.05931561
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.37042083 eV
energy without entropy = -943.38236125 energy(sigma->0) = -943.37440097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1219386E+02 (-0.1214872E+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 = 46090.92201112
-Hartree energ DENC = -76195.28391848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97894532
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01188951
eigenvalues EBANDS = -7124.25312447
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.56428059 eV
energy without entropy = -955.57617011 energy(sigma->0) = -955.56824376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4002690E+00 (-0.3997210E+00)
number of electron 559.9999829 magnetization
augmentation part 51.8845095 magnetization
Broyden mixing:
rms(total) = 0.81255E+01 rms(broyden)= 0.81198E+01
rms(prec ) = 0.84369E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.92201112
-Hartree energ DENC = -76195.28391848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97894532
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01187815
eigenvalues EBANDS = -7124.65338211
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.96454960 eV
energy without entropy = -955.97642775 energy(sigma->0) = -955.96850899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080127E+03 (-0.4705290E+02)
number of electron 559.9999860 magnetization
augmentation part 42.2455243 magnetization
Broyden mixing:
rms(total) = 0.37639E+01 rms(broyden)= 0.37616E+01
rms(prec ) = 0.37966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
1.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.92201112
-Hartree energ DENC = -77498.95574484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.92108826
PAW double counting = 45922.18403971 -45525.54952698
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5773.20245775
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.95182367 eV
energy without entropy = -847.96341949 energy(sigma->0) = -847.95568895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4662151E+00 (-0.1439454E+01)
number of electron 559.9999861 magnetization
augmentation part 41.5661249 magnetization
Broyden mixing:
rms(total) = 0.14617E+01 rms(broyden)= 0.14615E+01
rms(prec ) = 0.14897E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
1.2793 1.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.92201112
-Hartree energ DENC = -77706.56850006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.08638424
PAW double counting = 65603.64408637 -65206.68570619
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5576.61265091
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.48560859 eV
energy without entropy = -847.49720444 energy(sigma->0) = -847.48947387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3351933E+00 (-0.9596430E-01)
number of electron 559.9999860 magnetization
augmentation part 41.7786245 magnetization
Broyden mixing:
rms(total) = 0.59249E+00 rms(broyden)= 0.59247E+00
rms(prec ) = 0.60974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
1.0866 1.0866 2.4993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.92201112
-Hartree energ DENC = -77802.80985979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.05755761
PAW double counting = 75661.98552977 -75265.08640743
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5483.94801338
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15041527 eV
energy without entropy = -847.16201112 energy(sigma->0) = -847.15428055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4673928E-01 (-0.4074384E-01)
number of electron 559.9999860 magnetization
augmentation part 41.7044580 magnetization
Broyden mixing:
rms(total) = 0.85478E-01 rms(broyden)= 0.85433E-01
rms(prec ) = 0.96061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4999
2.5220 1.0374 1.0374 1.4028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.92201112
-Hartree energ DENC = -77925.93041856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95655789
PAW double counting = 83494.19377835 -83097.86722541
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.10714623
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10367600 eV
energy without entropy = -847.11527185 energy(sigma->0) = -847.10754128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6846005E-02 (-0.7226246E-02)
number of electron 559.9999861 magnetization
augmentation part 41.6610400 magnetization
Broyden mixing:
rms(total) = 0.59302E-01 rms(broyden)= 0.59272E-01
rms(prec ) = 0.67510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3840
2.5548 1.6599 1.0265 1.0265 0.6521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.92201112
-Hartree energ DENC = -77948.88217465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51523802
PAW double counting = 83067.59312017 -82671.23137635
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5343.75610716
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11052200 eV
energy without entropy = -847.12211785 energy(sigma->0) = -847.11438728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.7734488E-04 (-0.6665293E-03)
number of electron 559.9999861 magnetization
augmentation part 41.6746482 magnetization
Broyden mixing:
rms(total) = 0.33575E-01 rms(broyden)= 0.33572E-01
rms(prec ) = 0.42410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
2.5034 2.2502 1.0329 1.0329 1.0119 1.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.92201112
-Hartree energ DENC = -77959.35367303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61718145
PAW double counting = 82855.26474906 -82458.82157290
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5333.46806189
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11059935 eV
energy without entropy = -847.12219519 energy(sigma->0) = -847.11446463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1590569E-02 (-0.6958939E-03)
number of electron 559.9999861 magnetization
augmentation part 41.6749123 magnetization
Broyden mixing:
rms(total) = 0.11784E-01 rms(broyden)= 0.11772E-01
rms(prec ) = 0.20858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
2.9546 2.5211 1.1476 1.1476 0.9035 0.9244 0.9244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.92201112
-Hartree energ DENC = -77976.04254009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75808888
PAW double counting = 82533.01292734 -82136.50394971
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5316.98749429
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11218992 eV
energy without entropy = -847.12378576 energy(sigma->0) = -847.11605520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3608938E-02 (-0.4422286E-03)
number of electron 559.9999861 magnetization
augmentation part 41.6801510 magnetization
Broyden mixing:
rms(total) = 0.13481E-01 rms(broyden)= 0.13475E-01
rms(prec ) = 0.17584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5042
3.1282 2.5413 1.1403 1.1403 1.1494 1.1494 0.8924 0.8924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.92201112
-Hartree energ DENC = -77988.46306366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82707335
PAW double counting = 82434.26777807 -82037.70965521
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5304.68870936
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11579885 eV
energy without entropy = -847.12739470 energy(sigma->0) = -847.11966414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4250499E-02 (-0.2895529E-03)
number of electron 559.9999861 magnetization
augmentation part 41.6797517 magnetization
Broyden mixing:
rms(total) = 0.93414E-02 rms(broyden)= 0.93330E-02
rms(prec ) = 0.12175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5938
3.4841 2.4628 2.1490 1.1372 1.1372 0.8991 1.0378 1.0184 1.0184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.92201112
-Hartree energ DENC = -77995.67765313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85155979
PAW double counting = 82484.91603316 -82088.35737415
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5297.50339298
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12004935 eV
energy without entropy = -847.13164520 energy(sigma->0) = -847.12391464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4814613E-02 (-0.1172550E-03)
number of electron 559.9999861 magnetization
augmentation part 41.6773880 magnetization
Broyden mixing:
rms(total) = 0.34532E-02 rms(broyden)= 0.34470E-02
rms(prec ) = 0.53429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7103
4.8137 2.7643 2.4903 1.0860 1.0860 1.0785 1.0785 0.9128 0.9128 0.8800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.92201112
-Hartree energ DENC = -78003.81218708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88649518
PAW double counting = 82578.58044646 -82182.03024431
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5289.40015217
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12486397 eV
energy without entropy = -847.13645981 energy(sigma->0) = -847.12872925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2342517E-02 (-0.4133965E-04)
number of electron 559.9999861 magnetization
augmentation part 41.6762539 magnetization
Broyden mixing:
rms(total) = 0.36709E-02 rms(broyden)= 0.36696E-02
rms(prec ) = 0.43429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7168
5.3329 2.8270 2.4690 1.0342 1.0342 1.2212 1.0205 1.0205 1.1093 0.9567
0.8590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.92201112
-Hartree energ DENC = -78007.99569630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89048483
PAW double counting = 82598.36267570 -82201.81644955
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.21899912
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12720648 eV
energy without entropy = -847.13880233 energy(sigma->0) = -847.13107177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1079761E-02 (-0.2018440E-04)
number of electron 559.9999861 magnetization
augmentation part 41.6764062 magnetization
Broyden mixing:
rms(total) = 0.24951E-02 rms(broyden)= 0.24934E-02
rms(prec ) = 0.29672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7217
5.6461 2.8198 2.4568 1.3516 1.2769 1.2769 0.9996 0.9996 1.0538 1.0538
0.8627 0.8627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.92201112
-Hartree energ DENC = -78009.09388888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88503866
PAW double counting = 82582.14430731 -82185.59875481
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.11576649
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12828624 eV
energy without entropy = -847.13988209 energy(sigma->0) = -847.13215153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.7210532E-03 (-0.3005080E-05)
number of electron 559.9999861 magnetization
augmentation part 41.6766902 magnetization
Broyden mixing:
rms(total) = 0.13181E-02 rms(broyden)= 0.13179E-02
rms(prec ) = 0.16929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8615
6.8287 3.2026 2.4969 2.4969 0.9709 0.9709 1.1753 1.1753 0.8693 1.0262
1.0262 0.9802 0.9802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.92201112
-Hartree energ DENC = -78009.78081950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88186314
PAW double counting = 82571.68441031 -82175.13935650
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.42588270
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12900730 eV
energy without entropy = -847.14060315 energy(sigma->0) = -847.13287258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5402517E-03 (-0.3833101E-05)
number of electron 559.9999861 magnetization
augmentation part 41.6769997 magnetization
Broyden mixing:
rms(total) = 0.68576E-03 rms(broyden)= 0.68502E-03
rms(prec ) = 0.84458E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8597
7.0775 3.4276 2.6244 2.4836 0.9905 0.9905 1.2331 1.2331 1.0244 1.0244
0.8712 0.8712 1.0924 1.0924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.92201112
-Hartree energ DENC = -78010.48093857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87945153
PAW double counting = 82565.57426664 -82169.02998565
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.72311945
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12954755 eV
energy without entropy = -847.14114340 energy(sigma->0) = -847.13341283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2580
total energy-change (2. order) :-0.1074640E-03 (-0.2955365E-05)
number of electron 559.9999861 magnetization
augmentation part 41.6767121 magnetization
Broyden mixing:
rms(total) = 0.63888E-03 rms(broyden)= 0.63782E-03
rms(prec ) = 0.71551E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8228
7.3323 3.5684 2.8196 2.4796 1.2527 1.2527 0.9856 0.9856 1.1712 1.0880
0.9085 0.9085 0.9818 0.8039 0.8039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.92201112
-Hartree energ DENC = -78010.64453324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88227938
PAW double counting = 82566.70354588 -82170.15913545
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.56258954
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12965501 eV
energy without entropy = -847.14125086 energy(sigma->0) = -847.13352030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3549281E-04 (-0.3579505E-06)
number of electron 559.9999861 magnetization
augmentation part 41.6768691 magnetization
Broyden mixing:
rms(total) = 0.56996E-03 rms(broyden)= 0.56992E-03
rms(prec ) = 0.61690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8255
7.3750 3.7618 2.8177 2.4522 1.6941 1.2235 1.2235 1.0534 1.0534 0.8625
0.8922 0.8922 0.9679 0.9679 0.9855 0.9855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.92201112
-Hartree energ DENC = -78010.69886148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88194884
PAW double counting = 82566.05620003 -82169.51065160
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.50910427
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12969051 eV
energy without entropy = -847.14128635 energy(sigma->0) = -847.13355579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1923675E-04 (-0.1985342E-06)
number of electron 559.9999861 magnetization
augmentation part 41.6769082 magnetization
Broyden mixing:
rms(total) = 0.26412E-03 rms(broyden)= 0.26402E-03
rms(prec ) = 0.29918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9082
7.8084 4.7052 2.9458 2.4956 2.2510 0.9963 0.9963 1.2212 1.2212 0.9867
0.9867 1.0173 1.0173 1.0604 1.0093 0.8602 0.8602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.92201112
-Hartree energ DENC = -78010.74378068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88249219
PAW double counting = 82568.36108499 -82171.81501369
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.46527052
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12970974 eV
energy without entropy = -847.14130559 energy(sigma->0) = -847.13357502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8412426E-05 (-0.1584101E-06)
number of electron 559.9999861 magnetization
augmentation part 41.6769082 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.92201112
-Hartree energ DENC = -78010.81204484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88329589
PAW double counting = 82568.91255012 -82172.36624339
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.39805389
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12971815 eV
energy without entropy = -847.14131400 energy(sigma->0) = -847.13358344
--------------------------------------------------------------------------------------------------------
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 -90.3314 2 -90.3089 3 -90.2577 4 -89.9507 5 -90.0810
6 -90.2228 7 -90.4385 8 -90.1816 9 -90.2458 10 -90.2522
11 -89.9219 12 -90.4652 13 -90.2094 14 -90.3814 15 -90.4707
16 -90.2908 17 -91.2206 18 -89.9659 19 -90.4154 20 -90.1945
21 -90.4965 22 -90.2528 23 -90.1763 24 -90.6810 25 -89.9436
26 -90.6049 27 -90.1877 28 -91.1996 29 -90.8148 30 -90.7006
31 -90.5429 32 -75.4350 33 -76.3602 34 -76.1569 35 -76.0270
36 -76.4496 37 -76.1403 38 -76.1467 39 -75.9749 40 -76.0607
41 -76.2506 42 -76.0690 43 -75.7343 44 -76.2097 45 -76.3381
46 -76.2123 47 -76.7938 48 -75.4640 49 -75.9816 50 -76.1053
51 -76.2026 52 -76.4146 53 -76.1944 54 -76.1644 55 -76.2363
56 -76.0475 57 -76.3618 58 -76.0481 59 -76.3755 60 -76.1236
61 -76.0742 62 -76.5385 63 -75.4655 64 -76.5307 65 -76.1391
66 -76.9641 67 -76.5038 68 -76.4461 69 -76.1209 70 -76.6327
71 -76.0714 72 -76.3890 73 -76.0562 74 -76.5713 75 -76.2854
76 -76.8260 77 -76.3013 78 -76.4099 79 -75.4917 80 -76.1232
81 -76.0911 82 -76.5494 83 -76.4844 84 -76.2593 85 -76.1656
86 -76.9691 87 -76.0461 88 -76.5481 89 -76.0378 90 -76.4979
91 -76.1867 92 -76.3312 93 -76.1962 94 -76.3658 95 -76.6342
96 -76.5900 97 -76.3300 98 -76.4113 99 -76.0649 100 -76.4612
101 -74.5528 102 -38.9227 103 -40.6576 104 -38.9580 105 -40.6070
106 -38.9385 107 -40.7083 108 -38.9668 109 -40.6853 110 -40.4951
111 -40.3342 112 -40.5887 113 -40.2890 114 -40.1422 115 -40.6975
116 -38.4322 117 -38.5823
E-fermi : -1.0933 XC(G=0): -6.1452 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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250 -3.2982 2.00000
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254 -3.2037 2.00000
255 -3.1913 2.00000
256 -3.1710 2.00000
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258 -3.1276 2.00000
259 -3.0991 2.00000
260 -3.0954 2.00000
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262 -3.0605 2.00000
263 -3.0364 2.00000
264 -3.0136 2.00000
265 -3.0027 2.00000
266 -2.9775 2.00000
267 -2.9718 2.00000
268 -2.9483 2.00000
269 -2.8790 2.00000
270 -2.8489 2.00000
271 -2.8146 2.00000
272 -2.7570 2.00000
273 -2.7266 2.00000
274 -2.6973 2.00000
275 -2.6611 2.00000
276 -2.5579 2.00000
277 -2.5006 2.00000
278 -2.4743 2.00000
279 -2.4226 2.00000
280 -1.2616 1.99994
281 2.5353 -0.00000
282 3.1360 -0.00000
283 3.6238 -0.00000
284 4.0303 -0.00000
285 4.3526 0.00000
286 4.4703 0.00000
287 4.5018 0.00000
288 4.5583 0.00000
289 4.6189 0.00000
290 4.8320 0.00000
291 4.8407 0.00000
292 5.1266 0.00000
293 5.1534 0.00000
294 5.1851 0.00000
295 5.2353 0.00000
296 5.2816 0.00000
297 5.3499 0.00000
298 5.3853 0.00000
299 5.4552 0.00000
300 5.4853 0.00000
301 5.5970 0.00000
302 5.6323 0.00000
303 5.7129 0.00000
304 5.7206 0.00000
305 5.8514 0.00000
306 5.9065 0.00000
307 5.9916 0.00000
308 6.0121 0.00000
309 6.0819 0.00000
310 6.1305 0.00000
311 6.1912 0.00000
312 6.2175 0.00000
313 6.2434 0.00000
314 6.2622 0.00000
315 6.3243 0.00000
316 6.3459 0.00000
317 6.3568 0.00000
318 6.4067 0.00000
319 6.4481 0.00000
320 6.5087 0.00000
321 6.5440 0.00000
322 6.5562 0.00000
323 6.5742 0.00000
324 6.5951 0.00000
325 6.6275 0.00000
326 6.6543 0.00000
327 6.6679 0.00000
328 6.7367 0.00000
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331 6.8191 0.00000
332 6.8384 0.00000
333 6.8455 0.00000
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335 6.8890 0.00000
336 6.9278 0.00000
337 6.9790 0.00000
338 7.0199 0.00000
339 7.0328 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.213 26.810 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.810 37.418 -0.003 -0.000 -0.002 -0.006 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
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0.019 -0.013 0.058 6.440 0.023 -0.014 -2.147 -0.009
0.074 -0.041 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.081 0.046 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.009 0.006 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57745.72742 57674.78317-69329.77714 -91.93453 450.36911 -183.45558
Hartree 67672.13457 67364.44946-57025.65318 -6.12444 474.89522 -122.07977
E(xc) -2611.01232 -2609.55547 -2611.14185 0.57711 -0.12823 -0.40683
Local ************************118451.16449 103.17678 -944.57330 274.29890
n-local -799.88233 -794.73883 -781.13988 -10.86461 -4.34751 0.31528
augment 335.28013 332.04271 329.77550 0.93645 1.62891 1.92620
Kinetic 10530.40971 10478.36592 10442.39515 12.14068 24.64293 27.28601
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.9238423 -24.0982261 -40.7797194 7.9074489 2.4871424 -2.1157983
in kB -12.9094975 -17.3565458 -29.3712518 5.6952739 1.7913435 -1.5238860
external PRESSURE = -19.8790984 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.482E+01 0.112E+02 0.736E+02 -.432E+01 -.104E+02 -.736E+02 -.463E+00 -.773E+00 -.200E-01 -.323E-04 -.116E-03 -.235E-03
0.236E+01 0.783E+01 0.232E+03 -.251E+01 -.763E+01 -.231E+03 0.798E-01 -.258E+00 -.299E+00 -.123E-04 -.461E-04 0.186E-03
0.455E+02 0.562E+02 -.458E+03 -.454E+02 -.574E+02 0.458E+03 -.155E+00 0.115E+01 0.225E+00 0.410E-04 -.274E-03 0.409E-03
0.245E+01 -.907E+01 0.508E+03 -.277E+01 0.117E+02 -.510E+03 0.324E+00 -.271E+01 0.147E+01 0.531E-04 -.336E-04 0.126E-03
0.179E+02 -.268E+00 -.771E+02 -.151E+02 0.164E+01 0.777E+02 -.287E+01 -.831E+00 -.115E+01 -.968E-04 -.604E-04 -.452E-03
0.816E+01 0.287E+00 0.375E+03 -.798E+01 -.102E+00 -.376E+03 -.185E+00 -.168E+00 0.295E+00 -.484E-04 -.510E-04 0.385E-03
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.748E-05 -.327E-04 -.279E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.254E-05 -.579E-04 -.309E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.184E-04 -.890E-05 -.130E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.503E-05 0.667E-04 -.122E-03
-.349E+02 0.362E+02 -.266E+02 0.408E+02 -.389E+02 0.223E+02 -.588E+01 0.269E+01 0.434E+01 -.307E-05 -.490E-04 0.934E-05
0.448E+02 0.547E+02 -.977E+02 -.506E+02 -.593E+02 0.945E+02 0.581E+01 0.465E+01 0.323E+01 -.191E-04 -.110E-03 0.591E-04
0.454E+02 -.774E+02 -.147E+03 -.502E+02 0.842E+02 0.146E+03 0.481E+01 -.677E+01 0.412E+00 -.969E-04 -.162E-04 0.143E-03
-.248E+02 0.751E+02 -.164E+03 0.272E+02 -.828E+02 0.165E+03 -.244E+01 0.776E+01 -.564E+00 0.481E-04 -.448E-04 0.268E-03
0.330E+02 0.172E+01 -.201E+03 -.371E+02 -.467E+01 0.207E+03 0.415E+01 0.298E+01 -.649E+01 -.376E-05 0.429E-04 0.358E-03
-.896E+02 0.682E+01 -.164E+03 0.976E+02 -.739E+01 0.165E+03 -.805E+01 0.620E+00 -.188E+01 -.367E-04 0.712E-04 0.146E-03
-.538E+02 0.216E+02 -.130E+03 0.606E+02 -.251E+02 0.131E+03 -.705E+01 0.372E+01 -.933E+00 -.167E-03 0.853E-04 0.130E-03
0.315E+02 -.241E+02 -.597E+02 -.328E+02 0.242E+02 0.517E+02 0.122E+01 0.367E-01 0.809E+01 -.727E-04 0.738E-04 0.300E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.227E+02 0.992E+02 0.122E-11 -.284E-13 0.682E-12 0.137E+03 0.228E+02 -.992E+02 -.633E-03 0.834E-03 0.244E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.033857 0.099360 0.034797
3.64319 1.18663 7.19093 -0.076027 -0.052045 -0.090244
2.93480 0.85193 14.24766 -0.024604 0.021745 -0.031853
0.98016 3.85214 3.50165 -0.002301 -0.024032 -0.038478
0.91191 3.70066 10.83196 -0.052753 0.542642 -0.596334
3.42637 3.59238 5.35134 -0.005681 0.016520 -0.091878
3.36292 3.35820 12.55984 0.060026 0.039318 -0.009290
1.25716 6.12920 8.94385 -0.105648 -0.198581 0.235650
3.70061 6.06168 7.17946 -0.044416 -0.001349 0.036477
3.25830 5.74044 14.49959 -0.003290 0.062865 0.045091
1.10768 8.70983 3.42919 -0.002022 -0.007013 -0.049543
0.86185 8.51466 10.85531 0.460313 -0.343538 -0.014314
3.50580 8.47334 5.34819 -0.025769 -0.029641 -0.095125
3.38443 8.15762 12.63772 0.048271 -0.092617 0.007596
6.08976 1.66641 9.05526 0.030021 -0.048762 -0.236629
8.47391 0.94253 7.21552 0.068441 -0.039587 -0.125930
7.93859 1.18754 14.44972 0.061074 -0.036221 -0.067805
5.81565 3.57445 3.47499 0.049832 -0.007484 -0.023209
5.84833 4.11701 10.79491 -0.264522 0.867747 -0.189386
8.25403 3.36542 5.37144 0.012151 0.065594 -0.098770
8.17918 3.44602 12.55581 0.018281 0.012709 -0.002718
6.16166 6.59339 9.01815 -0.055184 -0.088598 0.096094
8.53625 5.87040 7.14229 0.067377 0.022435 0.014941
7.99060 6.37639 15.21206 0.068991 0.031639 -0.048580
5.88685 8.45173 3.45303 0.041191 0.001479 -0.011158
5.75108 8.99104 10.84739 0.423539 -0.657681 0.617761
8.35242 8.26439 5.29994 0.009403 0.010449 -0.121998
8.21272 8.34232 12.75549 -0.012522 0.075333 -0.048437
9.41497 3.76449 15.25372 0.046487 -0.019351 -0.010766
5.29598 2.07975 15.16634 -0.077141 -0.054180 -0.042869
5.56579 4.97646 16.22850 0.025279 0.026308 -0.058528
0.69799 0.14651 2.41642 -0.012464 -0.017103 0.024078
0.79461 0.27824 10.26788 -0.086056 -0.043621 0.042876
2.93808 2.34424 6.28344 0.006436 0.003460 0.041326
2.90262 1.81065 12.91945 -0.041552 -0.034642 0.010222
1.50512 2.61629 2.51596 0.002592 0.039006 0.014415
1.52236 2.69321 9.71735 -0.028221 -0.176114 -0.066318
4.07524 4.76882 6.27120 0.022036 -0.069324 -0.004626
3.50879 4.24583 13.93083 0.021195 -0.104504 -0.038953
4.53334 3.00847 4.30796 0.031174 -0.021742 0.015333
4.37021 3.65170 11.25589 -0.483700 -0.669780 1.168157
2.17067 4.24195 4.54961 -0.036154 0.019735 0.023611
1.94101 3.96883 12.02248 -0.033990 0.022870 -0.018375
2.60550 0.68284 8.34240 0.017179 -0.005524 -0.004555
1.46255 0.67980 14.92169 -0.003137 -0.004235 0.013843
0.13701 1.40821 7.86991 -0.028967 0.022632 -0.008901
8.72930 2.24852 15.43465 0.001992 -0.007420 0.011704
0.49536 5.06854 2.56549 -0.005910 -0.018660 0.027209
0.69133 5.13438 10.09884 -0.292295 0.164974 -0.479535
3.00486 7.23003 6.27931 -0.012079 0.049290 -0.004708
3.76536 6.71246 13.27852 -0.064510 0.054292 -0.038229
1.61609 7.42942 2.49391 0.004271 0.005592 0.026344
1.40408 7.58213 9.65039 -0.058062 0.128227 -0.031062
4.11017 9.66701 6.28089 0.020431 -0.020794 0.030343
3.66572 9.20762 13.84398 -0.004601 0.017130 0.005450
4.64460 7.88531 4.34328 0.011605 0.003949 0.037218
4.28641 8.47814 11.32577 0.179988 -0.061902 -0.009455
2.27596 9.10900 4.49739 -0.010924 0.024849 0.039247
1.83462 8.35445 12.16322 -0.061902 0.043112 -0.004470
2.70045 5.62431 8.39224 0.068957 0.016631 -0.069226
0.28041 6.25708 7.65577 -0.018552 0.059221 -0.083269
8.98485 5.22177 15.92425 -0.024399 -0.041318 0.034553
5.43753 9.62382 2.44379 0.011276 -0.012370 0.017213
5.60880 0.78033 10.33861 0.068762 -0.059552 0.258109
7.96584 1.89758 6.00423 -0.024850 0.020630 0.046750
7.65911 1.96542 13.03159 -0.000093 -0.005076 0.026905
6.33914 2.30596 2.53196 -0.011411 0.025275 0.010232
6.42018 3.16217 9.60558 0.086838 -0.052415 0.207450
8.56655 4.33340 6.63840 -0.012184 -0.088559 -0.029345
9.01993 4.17057 13.72245 0.014218 -0.003716 -0.016600
9.50238 3.20729 4.35038 0.048280 -0.033614 0.007340
9.22310 3.17975 11.40751 1.101795 -0.317211 -1.742304
6.98005 3.94776 4.55312 -0.040642 0.011454 0.018818
6.88409 4.24537 12.04944 0.004885 -0.007637 -0.002400
7.39455 0.94838 8.42524 -0.093823 0.025834 0.088683
6.50813 0.93734 15.22389 -0.016756 -0.002440 0.025421
4.95317 1.81032 7.91203 0.080455 0.016426 0.097828
3.82780 1.46727 15.48803 0.056540 0.056715 0.015198
5.40081 4.76328 2.47208 -0.006831 -0.004116 -0.004669
5.72889 5.64051 10.25825 -0.197171 0.060623 -0.333038
8.05086 6.77733 5.88571 -0.033816 0.039617 0.009726
8.23769 7.00255 13.69953 0.014298 -0.056370 0.016262
6.37924 7.16884 2.51406 0.011291 0.018886 0.018151
6.31915 8.09314 9.62248 -0.009854 0.131906 -0.038134
8.66875 9.20291 6.59193 0.011995 -0.018406 0.027673
8.65503 9.54000 13.90233 0.001470 0.030229 0.013448
9.59971 8.13111 4.27945 0.059747 -0.027814 0.025115
9.12757 8.07245 11.38136 -0.609627 0.501880 1.537360
7.08244 8.86113 4.48485 -0.049259 0.038079 0.005439
6.76178 8.82794 12.16270 -0.010217 -0.011717 -0.019945
7.56425 6.05952 8.42406 -0.026284 -0.005923 0.002847
6.56629 5.59500 15.09542 -0.056997 -0.027701 -0.070103
5.06937 6.63853 7.82524 0.014839 0.022501 -0.039509
4.13148 5.70446 15.91523 0.001455 0.002923 -0.026129
5.57730 3.33961 16.13830 0.026702 0.033360 -0.039855
5.25135 2.53005 13.57676 -0.020233 -0.024504 -0.046571
8.05595 7.54898 16.34999 -0.038885 -0.018685 0.018515
1.19502 3.56229 15.77339 -0.008993 -0.016027 -0.002342
1.76532 6.30400 14.84685 0.079062 -0.087036 0.011824
6.05677 5.32702 17.75348 -0.079024 0.095304 -0.011714
3.73250 6.62839 18.66072 0.127457 -0.043719 0.119929
1.00570 1.09031 2.51267 0.003517 -0.016444 -0.014390
1.94674 2.90037 1.69924 0.007764 -0.015670 -0.006436
0.93543 5.96285 2.56643 0.010742 0.011655 -0.012780
2.04724 7.67811 1.65985 0.000603 -0.016857 0.000451
5.77267 0.81621 2.53088 0.003034 -0.015723 -0.028793
6.71537 2.57148 1.67677 0.000350 -0.012448 0.002093
5.77530 5.68547 2.53725 0.013552 0.018668 -0.012181
6.76885 7.42156 1.66092 0.003872 -0.019624 0.002926
6.00600 2.18103 13.05017 -0.013790 -0.007326 -0.019673
0.77546 0.11979 14.50866 0.006490 -0.001537 -0.002569
7.48447 8.33026 16.27050 -0.012442 -0.030191 -0.026012
1.46682 2.62285 15.82714 0.006211 0.013141 -0.000136
1.29597 5.93393 15.61671 0.071199 0.026846 0.051928
7.00689 5.24260 17.94445 -0.070980 0.046067 0.027544
4.59609 6.16843 18.75089 -0.244908 0.190810 0.059830
3.60898 6.61285 17.69252 -0.112668 0.047849 0.085809
-----------------------------------------------------------------------------------
total drift: 0.046189 0.090815 0.026528
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1297181544 eV
energy without entropy= -847.1413140032 energy(sigma->0) = -847.13358344
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.121
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.472 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.966 0.489 2.077
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.622 0.981 0.513 2.116
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.946 0.470 2.035
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.602 0.903 0.442 1.947
29 0.624 0.959 0.476 2.060
30 0.628 0.977 0.494 2.099
31 0.625 0.971 0.491 2.087
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.221
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.002 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.961 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 1.235 2.986 0.006 4.226
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 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.232 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.950 0.006 4.197
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.993 0.007 4.242
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 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.977 0.005 4.211
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 1.239 2.961 0.006 4.206
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.211
91 1.231 3.008 0.005 4.244
92 1.240 2.985 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.238 2.970 0.006 4.214
95 1.233 2.992 0.005 4.230
96 1.244 2.986 0.010 4.240
97 1.243 2.957 0.011 4.210
98 1.245 2.958 0.011 4.214
99 1.243 2.960 0.010 4.214
100 1.239 2.966 0.010 4.216
101 1.250 2.932 0.015 4.197
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.152 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.146 0.006 0.000 0.153
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.151 0.006 0.000 0.157
116 0.153 0.006 0.000 0.159
117 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 108.13 239.33 16.13 363.59
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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): 1018.251
User time (sec): 837.299
System time (sec): 180.952
Elapsed time (sec): 1019.269
Maximum memory used (kb): 943692.
Average memory used (kb): N/A
Minor page faults: 312014
Major page faults: 0
Voluntary context switches: 22325