iterations/neb0_image02_iter72_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 22:58:29
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 0.088 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- 39 1.64 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 0.335 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- 57 1.62 51 1.62 55 1.62 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 0.840 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 0.821 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 0.857 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.967 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 0.692- 94 1.63 92 1.63 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 0.297 0.186 0.551- 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 0.360 0.436 0.594- 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 0.408 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 1.62 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- 14 1.62 26 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 0.535 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- 17 1.64 21 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.926 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 0.707 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 0.846 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 0.675 0.573 0.643- 24 1.63 31 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.425 0.585 0.679- 31 1.63 10 1.66
95 0.573 0.343 0.688- 30 1.62 31 1.64
96 0.538 0.259 0.579- 110 0.98 30 1.65
97 0.826 0.774 0.698- 112 0.97 24 1.64
98 0.123 0.365 0.673- 113 0.98 29 1.62
99 0.182 0.647 0.634- 114 0.97 10 1.63
100 0.621 0.549 0.757- 115 0.97 31 1.64
101 0.384 0.679 0.797- 116 0.97 117 0.98
102 0.103 0.112 0.107- 32 1.00
103 0.200 0.298 0.073- 36 0.97
104 0.096 0.612 0.110- 48 1.00
105 0.210 0.788 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.264 0.072- 67 0.97
108 0.593 0.583 0.108- 79 1.00
109 0.695 0.762 0.071- 83 0.97
110 0.616 0.223 0.557- 96 0.98
111 0.079 0.012 0.619- 45 0.98
112 0.768 0.854 0.694- 97 0.97
113 0.151 0.269 0.675- 98 0.98
114 0.135 0.609 0.667- 99 0.97
115 0.718 0.540 0.766- 100 0.97
116 0.473 0.634 0.801- 101 0.97
117 0.371 0.677 0.756- 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
0.300830310 0.087620600 0.608024400
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345119330 0.344554200 0.535978010
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334932700 0.589165130 0.618930280
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347378020 0.836994070 0.539380120
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.815039600 0.121892680 0.616739920
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839587800 0.353933470 0.535982700
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.820691590 0.654111570 0.649074920
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842981030 0.856633780 0.544362160
0.966578070 0.386175090 0.651049130
0.543421870 0.213000650 0.647089170
0.571325980 0.510880040 0.691950230
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.297155110 0.185777750 0.551322460
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360044210 0.435575910 0.594482750
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199139110 0.407500960 0.513113780
0.267386660 0.070075480 0.356091680
0.149811100 0.069775320 0.636851440
0.014060210 0.144516440 0.335923740
0.895686140 0.230879150 0.658873890
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.386351700 0.688930910 0.566735610
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.375839350 0.945044180 0.590849390
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188030350 0.856819100 0.519195940
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.922262730 0.535402700 0.679816300
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.786097360 0.201976400 0.556338710
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.926160480 0.428096020 0.585699850
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706532990 0.435700390 0.514337140
0.758857240 0.097326340 0.359627710
0.668018640 0.095872030 0.649751560
0.508313220 0.185781620 0.337721450
0.392631850 0.150957880 0.661015220
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.846280380 0.718692440 0.584571090
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.888473480 0.979235350 0.593368520
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693857700 0.905858300 0.519116400
0.776272950 0.621851440 0.359577360
0.674619540 0.573248390 0.643463940
0.520238550 0.681272050 0.334016810
0.424774080 0.585265470 0.679064580
0.573205010 0.342734530 0.688417700
0.538326140 0.258639480 0.579090810
0.826097930 0.773895320 0.697901190
0.122979020 0.365355910 0.673151540
0.182213790 0.646775750 0.634182030
0.620506880 0.549247010 0.757090230
0.384230810 0.679308110 0.797165920
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
0.616372430 0.223487400 0.556776550
0.079274100 0.012275750 0.619241910
0.768050560 0.854437750 0.694361230
0.150697280 0.268957560 0.675477350
0.135188040 0.608978420 0.667331020
0.717681010 0.539604530 0.765741560
0.472790450 0.634264440 0.801341410
0.371052280 0.677135610 0.755751280
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
0.30083031 0.08762060 0.60802440
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34511933 0.34455420 0.53597801
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33493270 0.58916513 0.61893028
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34737802 0.83699407 0.53938012
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81503960 0.12189268 0.61673992
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83958780 0.35393347 0.53598270
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.82069159 0.65411157 0.64907492
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84298103 0.85663378 0.54436216
0.96657807 0.38617509 0.65104913
0.54342187 0.21300065 0.64708917
0.57132598 0.51088004 0.69195023
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29715511 0.18577775 0.55132246
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36004421 0.43557591 0.59448275
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19913911 0.40750096 0.51311378
0.26738666 0.07007548 0.35609168
0.14981110 0.06977532 0.63685144
0.01406021 0.14451644 0.33592374
0.89568614 0.23087915 0.65887389
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38635170 0.68893091 0.56673561
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37583935 0.94504418 0.59084939
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18803035 0.85681910 0.51919594
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92226273 0.53540270 0.67981630
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78609736 0.20197640 0.55633871
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92616048 0.42809602 0.58569985
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70653299 0.43570039 0.51433714
0.75885724 0.09732634 0.35962771
0.66801864 0.09587203 0.64975156
0.50831322 0.18578162 0.33772145
0.39263185 0.15095788 0.66101522
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84628038 0.71869244 0.58457109
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88847348 0.97923535 0.59336852
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69385770 0.90585830 0.51911640
0.77627295 0.62185144 0.35957736
0.67461954 0.57324839 0.64346394
0.52023855 0.68127205 0.33401681
0.42477408 0.58526547 0.67906458
0.57320501 0.34273453 0.68841770
0.53832614 0.25863948 0.57909081
0.82609793 0.77389532 0.69790119
0.12297902 0.36535591 0.67315154
0.18221379 0.64677575 0.63418203
0.62050688 0.54924701 0.75709023
0.38423081 0.67930811 0.79716592
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
0.61637243 0.22348740 0.55677655
0.07927410 0.01227575 0.61924191
0.76805056 0.85443775 0.69436123
0.15069728 0.26895756 0.67547735
0.13518804 0.60897842 0.66733102
0.71768101 0.53960453 0.76574156
0.47279045 0.63426444 0.80134141
0.37105228 0.67713561 0.75575128
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.93138681 0.85380316 14.24460108
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36295319 3.35744638 12.55672131
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26369141 5.74101356 14.50010054
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38496259 8.15593806 12.63642485
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.94200668 1.18776128 14.44878549
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.18121219 3.44884099 12.55683118
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.99708147 6.37387245 15.20631952
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.21427691 8.34731368 12.75314249
9.41864602 3.76301365 15.25257068
5.29527660 2.07554649 15.15979801
5.56718317 4.97817859 16.21078856
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.89557448 1.81027784 12.91620617
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50838600 4.24439105 13.92735163
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94047521 3.97081975 12.02106544
2.60550118 0.68283790 8.34240193
1.45980730 0.67991305 14.91995174
0.13700719 1.40821444 7.86991389
8.72785237 2.24976032 15.43588666
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76473460 6.71316324 13.27730052
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.66229889 9.20881290 13.84223044
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83222790 8.34911949 12.16355634
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98682317 5.21713524 15.92651874
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65998423 1.96812267 13.03372527
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.02480409 4.17150461 13.72158866
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88468355 4.24560402 12.04972593
7.39454778 0.94837900 8.42524291
6.50938739 0.93420774 15.22217163
4.95316668 1.81031556 7.91203006
3.82593039 1.47098189 15.48605305
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.24642683 7.00316912 13.69514443
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.65756990 9.54198261 13.90124781
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76117146 8.82697315 12.16169290
7.56425203 6.05951942 8.42406333
6.57370868 5.58591575 15.07486728
5.06937091 6.63853286 7.82523894
4.13913456 5.70301402 15.90890768
5.58549304 3.33971494 16.12802958
5.24562217 2.52026586 13.56675419
8.04976258 7.54108364 16.35020575
1.19834692 3.56014490 15.77037887
1.77554948 6.30238988 14.85741366
6.04641760 5.35203862 17.73686764
3.74406797 6.61939560 18.67574808
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
6.00613020 2.17773274 13.04398284
0.77247220 0.11961884 14.50740131
7.48413043 8.32591486 16.26727270
1.46844252 2.62080853 15.82486720
1.31731552 5.93408060 15.63401759
6.99331342 5.25807921 17.93954823
4.60702144 6.18047567 18.77357012
3.61565215 6.59822607 17.70549915
--------------------------------------------------------------------------------------------------------
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 426150. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12084. 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 1350
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) : 0.4234508E+04 (-0.2386602E+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 = 46154.25798654
-Hartree energ DENC = -76257.96244468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.01535780
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01245033
eigenvalues EBANDS = -1934.87530628
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.50796011 eV
energy without entropy = 4234.49550978 energy(sigma->0) = 4234.50381000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4664826E+04 (-0.4563182E+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 = 46154.25798654
-Hartree energ DENC = -76257.96244468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.01535780
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01332443
eigenvalues EBANDS = -6599.70183185
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.31769136 eV
energy without entropy = -430.33101579 energy(sigma->0) = -430.32213284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5130571E+03 (-0.5108528E+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 = 46154.25798654
-Hartree energ DENC = -76257.96244468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.01535780
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01227531
eigenvalues EBANDS = -7112.75788565
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.37479428 eV
energy without entropy = -943.38706959 energy(sigma->0) = -943.37888605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221517E+02 (-0.1216941E+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 = 46154.25798654
-Hartree energ DENC = -76257.96244468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.01535780
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01218412
eigenvalues EBANDS = -7124.97296107
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.58996089 eV
energy without entropy = -955.60214501 energy(sigma->0) = -955.59402227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4009270E+00 (-0.4003731E+00)
number of electron 559.9999868 magnetization
augmentation part 51.8858637 magnetization
Broyden mixing:
rms(total) = 0.81262E+01 rms(broyden)= 0.81206E+01
rms(prec ) = 0.84377E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.25798654
-Hartree energ DENC = -76257.96244468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.01535780
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01216267
eigenvalues EBANDS = -7125.37386659
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.99088786 eV
energy without entropy = -956.00305053 energy(sigma->0) = -955.99494208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080233E+03 (-0.4705113E+02)
number of electron 559.9999893 magnetization
augmentation part 42.2473356 magnetization
Broyden mixing:
rms(total) = 0.37646E+01 rms(broyden)= 0.37623E+01
rms(prec ) = 0.37972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
1.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.25798654
-Hartree energ DENC = -77561.63977108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.96058653
PAW double counting = 45926.11754252 -45529.48611161
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5773.90655739
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.96755768 eV
energy without entropy = -847.97915349 energy(sigma->0) = -847.97142295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4688580E+00 (-0.1439909E+01)
number of electron 559.9999894 magnetization
augmentation part 41.5673633 magnetization
Broyden mixing:
rms(total) = 0.14618E+01 rms(broyden)= 0.14616E+01
rms(prec ) = 0.14898E+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 = 46154.25798654
-Hartree energ DENC = -77769.37165749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.13518834
PAW double counting = 65616.00795690 -65219.05451501
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5577.20242583
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.49869972 eV
energy without entropy = -847.51029557 energy(sigma->0) = -847.50256500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3361834E+00 (-0.9581503E-01)
number of electron 559.9999893 magnetization
augmentation part 41.7800770 magnetization
Broyden mixing:
rms(total) = 0.59257E+00 rms(broyden)= 0.59255E+00
rms(prec ) = 0.60983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5580
1.0867 1.0867 2.5006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.25798654
-Hartree energ DENC = -77865.62592021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.10828295
PAW double counting = 75677.60225248 -75280.70843932
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.52544563
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16251634 eV
energy without entropy = -847.17411218 energy(sigma->0) = -847.16638162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4653799E-01 (-0.4075622E-01)
number of electron 559.9999893 magnetization
augmentation part 41.7058052 magnetization
Broyden mixing:
rms(total) = 0.85543E-01 rms(broyden)= 0.85498E-01
rms(prec ) = 0.96109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
2.5211 1.0377 1.0377 1.4057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.25798654
-Hartree energ DENC = -77988.83828990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01308809
PAW double counting = 83518.79203527 -83122.47144334
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.59812184
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11597834 eV
energy without entropy = -847.12757419 energy(sigma->0) = -847.11984362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6648933E-02 (-0.7180956E-02)
number of electron 559.9999893 magnetization
augmentation part 41.6622946 magnetization
Broyden mixing:
rms(total) = 0.59197E-01 rms(broyden)= 0.59167E-01
rms(prec ) = 0.67410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3856
2.5545 1.6675 1.0274 1.0274 0.6515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.25798654
-Hartree energ DENC = -78011.73446774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56735896
PAW double counting = 83082.30782191 -82685.95141859
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.29867519
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12262727 eV
energy without entropy = -847.13422312 energy(sigma->0) = -847.12649256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5448150E-05 (-0.6688042E-03)
number of electron 559.9999893 magnetization
augmentation part 41.6759462 magnetization
Broyden mixing:
rms(total) = 0.33454E-01 rms(broyden)= 0.33451E-01
rms(prec ) = 0.42290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
2.5023 2.2507 1.0329 1.0329 1.0121 1.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.25798654
-Hartree energ DENC = -78022.27502783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67071261
PAW double counting = 82869.74944443 -82473.31131183
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5333.94320348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12263272 eV
energy without entropy = -847.13422857 energy(sigma->0) = -847.12649800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1569978E-02 (-0.6946741E-03)
number of electron 559.9999893 magnetization
augmentation part 41.6762445 magnetization
Broyden mixing:
rms(total) = 0.11794E-01 rms(broyden)= 0.11783E-01
rms(prec ) = 0.20860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5029
2.9534 2.5214 1.1472 1.1472 0.8997 0.9258 0.9258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.25798654
-Hartree energ DENC = -78038.88154222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81035609
PAW double counting = 82550.37719716 -82153.87384794
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5317.54311918
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12420270 eV
energy without entropy = -847.13579855 energy(sigma->0) = -847.12806798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.3644832E-02 (-0.4397159E-03)
number of electron 559.9999893 magnetization
augmentation part 41.6815235 magnetization
Broyden mixing:
rms(total) = 0.13462E-01 rms(broyden)= 0.13456E-01
rms(prec ) = 0.17574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5041
3.1260 2.5413 1.1449 1.1449 1.1467 1.1467 0.8910 0.8910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.25798654
-Hartree energ DENC = -78051.29440420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87941109
PAW double counting = 82451.73034173 -82055.17794849
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5305.25200105
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12784753 eV
energy without entropy = -847.13944338 energy(sigma->0) = -847.13171282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4268337E-02 (-0.2883245E-03)
number of electron 559.9999893 magnetization
augmentation part 41.6810391 magnetization
Broyden mixing:
rms(total) = 0.93256E-02 rms(broyden)= 0.93172E-02
rms(prec ) = 0.12166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5939
3.4963 2.4640 2.1490 1.1325 1.1325 0.8990 1.0383 1.0170 1.0170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.25798654
-Hartree energ DENC = -78058.52846532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90447045
PAW double counting = 82502.74578760 -82106.19285071
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.04781127
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13211587 eV
energy without entropy = -847.14371172 energy(sigma->0) = -847.13598115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4802298E-02 (-0.1154291E-03)
number of electron 559.9999893 magnetization
augmentation part 41.6788710 magnetization
Broyden mixing:
rms(total) = 0.34122E-02 rms(broyden)= 0.34060E-02
rms(prec ) = 0.53199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7099
4.8074 2.7673 2.4888 1.0831 1.0831 1.0804 1.0804 0.9129 0.9129 0.8825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.25798654
-Hartree energ DENC = -78066.65168047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93823982
PAW double counting = 82595.52318349 -82198.97801362
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5289.95540077
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13691817 eV
energy without entropy = -847.14851402 energy(sigma->0) = -847.14078345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2354737E-02 (-0.4195850E-04)
number of electron 559.9999893 magnetization
augmentation part 41.6776417 magnetization
Broyden mixing:
rms(total) = 0.36252E-02 rms(broyden)= 0.36239E-02
rms(prec ) = 0.43020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7171
5.3380 2.8269 2.4691 1.0332 1.0332 1.2324 1.0189 1.0189 1.0980 0.9612
0.8582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.25798654
-Hartree energ DENC = -78070.84916346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94275599
PAW double counting = 82615.89629927 -82219.35544372
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.76047436
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13927290 eV
energy without entropy = -847.15086875 energy(sigma->0) = -847.14313819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1091721E-02 (-0.1937054E-04)
number of electron 559.9999893 magnetization
augmentation part 41.6777480 magnetization
Broyden mixing:
rms(total) = 0.24645E-02 rms(broyden)= 0.24629E-02
rms(prec ) = 0.29359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7241
5.6534 2.8205 2.4540 1.3732 1.2768 1.2768 0.9977 0.9977 1.0525 1.0525
0.8673 0.8673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.25798654
-Hartree energ DENC = -78071.97491278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93767893
PAW double counting = 82599.71860431 -82203.17847308
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.63001539
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14036463 eV
energy without entropy = -847.15196047 energy(sigma->0) = -847.14422991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.7195893E-03 (-0.2926603E-05)
number of electron 559.9999893 magnetization
augmentation part 41.6780366 magnetization
Broyden mixing:
rms(total) = 0.13144E-02 rms(broyden)= 0.13141E-02
rms(prec ) = 0.16869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8632
6.8359 3.2064 2.5181 2.4808 0.9720 0.9720 1.1778 1.1778 0.8704 1.0295
1.0295 0.9754 0.9754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.25798654
-Hartree energ DENC = -78072.65406429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93430470
PAW double counting = 82589.08952052 -82192.54981610
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.94778243
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14108421 eV
energy without entropy = -847.15268006 energy(sigma->0) = -847.14494950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5354513E-03 (-0.3830199E-05)
number of electron 559.9999893 magnetization
augmentation part 41.6783637 magnetization
Broyden mixing:
rms(total) = 0.68280E-03 rms(broyden)= 0.68207E-03
rms(prec ) = 0.84106E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8598
7.0762 3.4300 2.6253 2.4832 0.9912 0.9912 1.2269 1.2269 1.0259 1.0259
0.8737 0.8737 1.0933 1.0933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.25798654
-Hartree energ DENC = -78073.34735623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93187954
PAW double counting = 82583.15775601 -82186.61879998
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.25185239
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14161967 eV
energy without entropy = -847.15321552 energy(sigma->0) = -847.14548495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.1056007E-03 (-0.2991761E-05)
number of electron 559.9999893 magnetization
augmentation part 41.6780711 magnetization
Broyden mixing:
rms(total) = 0.65366E-03 rms(broyden)= 0.65260E-03
rms(prec ) = 0.72978E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8248
7.3440 3.5816 2.8181 2.4784 1.2528 1.2528 0.9851 0.9851 1.1982 0.9047
0.9047 1.0565 1.0005 0.8047 0.8047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.25798654
-Hartree energ DENC = -78073.50995855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93473892
PAW double counting = 82584.25405726 -82187.71503300
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.09228328
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14172527 eV
energy without entropy = -847.15332112 energy(sigma->0) = -847.14559055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3561724E-04 (-0.3487538E-06)
number of electron 559.9999893 magnetization
augmentation part 41.6782271 magnetization
Broyden mixing:
rms(total) = 0.57631E-03 rms(broyden)= 0.57627E-03
rms(prec ) = 0.62312E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8299
7.3872 3.7814 2.8253 2.4511 1.7522 1.2224 1.2224 1.0542 1.0542 0.8611
0.8929 0.8929 0.9669 0.9669 0.9736 0.9736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.25798654
-Hartree energ DENC = -78073.56622467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93442635
PAW double counting = 82583.64563757 -82187.10548572
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.03686779
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14176088 eV
energy without entropy = -847.15335673 energy(sigma->0) = -847.14562617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1931834E-04 (-0.2028808E-06)
number of electron 559.9999893 magnetization
augmentation part 41.6782628 magnetization
Broyden mixing:
rms(total) = 0.26497E-03 rms(broyden)= 0.26487E-03
rms(prec ) = 0.29925E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9076
7.8025 4.7003 2.9460 2.4964 2.2613 0.9956 0.9956 1.2192 1.2192 0.9797
0.9797 0.8628 0.8628 1.0695 1.0008 1.0185 1.0185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.25798654
-Hartree energ DENC = -78073.61225573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93502906
PAW double counting = 82585.97277635 -82189.43208773
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.99199554
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14178020 eV
energy without entropy = -847.15337605 energy(sigma->0) = -847.14564549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7895462E-05 (-0.1618821E-06)
number of electron 559.9999893 magnetization
augmentation part 41.6782628 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.25798654
-Hartree energ DENC = -78073.67673361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93573368
PAW double counting = 82586.46438770 -82189.92347627
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.92845298
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14178810 eV
energy without entropy = -847.15338395 energy(sigma->0) = -847.14565338
--------------------------------------------------------------------------------------------------------
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 -90.3340 2 -90.3115 3 -90.2613 4 -89.9517 5 -90.0744
6 -90.2243 7 -90.4370 8 -90.1802 9 -90.2474 10 -90.2544
11 -89.9229 12 -90.4638 13 -90.2110 14 -90.3853 15 -90.4750
16 -90.2933 17 -91.2202 18 -89.9671 19 -90.4224 20 -90.1960
21 -90.4974 22 -90.2562 23 -90.1775 24 -90.6782 25 -89.9448
26 -90.6127 27 -90.1892 28 -91.2047 29 -90.8003 30 -90.7029
31 -90.5111 32 -75.4358 33 -76.3651 34 -76.1589 35 -76.0248
36 -76.4504 37 -76.1410 38 -76.1483 39 -75.9692 40 -76.0621
41 -76.2605 42 -76.0702 43 -75.7277 44 -76.2125 45 -76.3389
46 -76.2148 47 -76.7897 48 -75.4648 49 -75.9770 50 -76.1068
51 -76.2192 52 -76.4154 53 -76.1924 54 -76.1665 55 -76.2325
56 -76.0489 57 -76.3741 58 -76.0495 59 -76.3712 60 -76.1243
61 -76.0743 62 -76.5149 63 -75.4665 64 -76.5372 65 -76.1410
66 -76.9660 67 -76.5048 68 -76.4501 69 -76.1223 70 -76.6347
71 -76.0726 72 -76.3875 73 -76.0575 74 -76.5703 75 -76.2889
76 -76.8136 77 -76.3047 78 -76.4144 79 -75.4927 80 -76.1275
81 -76.0925 82 -76.5346 83 -76.4855 84 -76.2638 85 -76.1675
86 -76.9958 87 -76.0474 88 -76.5514 89 -76.0392 90 -76.5148
91 -76.1888 92 -76.3000 93 -76.1987 94 -76.4066 95 -76.6122
96 -76.5943 97 -76.3303 98 -76.4098 99 -76.0762 100 -76.4177
101 -74.5478 102 -38.9236 103 -40.6582 104 -38.9588 105 -40.6077
106 -38.9395 107 -40.7091 108 -38.9678 109 -40.6863 110 -40.4922
111 -40.3371 112 -40.5898 113 -40.2945 114 -40.1620 115 -40.6509
116 -38.5312 117 -38.5536
E-fermi : -1.0931 XC(G=0): -6.1447 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8962 2.00000
3 -21.8834 2.00000
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205 -4.3283 2.00000
206 -4.3063 2.00000
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248 -3.3351 2.00000
249 -3.3156 2.00000
250 -3.2922 2.00000
251 -3.2643 2.00000
252 -3.2491 2.00000
253 -3.2358 2.00000
254 -3.2046 2.00000
255 -3.1919 2.00000
256 -3.1679 2.00000
257 -3.1453 2.00000
258 -3.1245 2.00000
259 -3.0985 2.00000
260 -3.0880 2.00000
261 -3.0794 2.00000
262 -3.0622 2.00000
263 -3.0375 2.00000
264 -3.0137 2.00000
265 -3.0034 2.00000
266 -2.9757 2.00000
267 -2.9719 2.00000
268 -2.9487 2.00000
269 -2.8810 2.00000
270 -2.8510 2.00000
271 -2.8157 2.00000
272 -2.7580 2.00000
273 -2.7270 2.00000
274 -2.6986 2.00000
275 -2.6619 2.00000
276 -2.5589 2.00000
277 -2.5017 2.00000
278 -2.4704 2.00000
279 -2.4237 2.00000
280 -1.2615 1.99992
281 2.5398 -0.00000
282 3.1356 -0.00000
283 3.6271 -0.00000
284 4.0400 -0.00000
285 4.3627 0.00000
286 4.4697 0.00000
287 4.5013 0.00000
288 4.5621 0.00000
289 4.6221 0.00000
290 4.8292 0.00000
291 4.8389 0.00000
292 5.1381 0.00000
293 5.1532 0.00000
294 5.1836 0.00000
295 5.2347 0.00000
296 5.2804 0.00000
297 5.3546 0.00000
298 5.3860 0.00000
299 5.4572 0.00000
300 5.4858 0.00000
301 5.5961 0.00000
302 5.6320 0.00000
303 5.7124 0.00000
304 5.7265 0.00000
305 5.8515 0.00000
306 5.9078 0.00000
307 5.9977 0.00000
308 6.0142 0.00000
309 6.0801 0.00000
310 6.1338 0.00000
311 6.1899 0.00000
312 6.2161 0.00000
313 6.2416 0.00000
314 6.2640 0.00000
315 6.3253 0.00000
316 6.3464 0.00000
317 6.3573 0.00000
318 6.4058 0.00000
319 6.4509 0.00000
320 6.5061 0.00000
321 6.5467 0.00000
322 6.5590 0.00000
323 6.5784 0.00000
324 6.5941 0.00000
325 6.6243 0.00000
326 6.6533 0.00000
327 6.6671 0.00000
328 6.7349 0.00000
329 6.7632 0.00000
330 6.7978 0.00000
331 6.8131 0.00000
332 6.8336 0.00000
333 6.8463 0.00000
334 6.8753 0.00000
335 6.8870 0.00000
336 6.9281 0.00000
337 6.9766 0.00000
338 7.0170 0.00000
339 7.0314 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9708 2.00000
3 -21.8186 2.00000
4 -21.7252 2.00000
5 -21.7096 2.00000
6 -21.6211 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.213 26.811 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.811 37.418 -0.003 -0.000 -0.002 -0.006 -0.000 -0.003
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total augmentation occupancy for first ion, spin component: 1
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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 57818.97174 57729.83207-69394.73438 -93.69273 456.94340 -185.59283
Hartree 67740.60901 67421.62900-57088.44106 -6.03874 479.53591 -125.17568
E(xc) -2611.07532 -2609.61151 -2611.19561 0.58787 -0.12810 -0.39430
Local ************************118579.08585 104.65634 -955.87837 280.28070
n-local -799.79267 -794.91451 -781.06636 -10.98545 -4.24657 0.23509
augment 335.26672 332.06584 329.74338 0.93530 1.61568 1.89143
Kinetic 10530.81197 10478.97372 10442.23680 11.93461 24.37315 26.71270
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.0879741 -24.1884408 -40.7741989 7.3971928 2.2150940 -2.0428860
in kB -12.3074704 -17.4215222 -29.3672758 5.3277663 1.5954029 -1.4713715
external PRESSURE = -19.6987561 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
-----------------------------------------------------------------------------------------------
0.484E+01 0.113E+02 0.738E+02 -.434E+01 -.104E+02 -.738E+02 -.464E+00 -.778E+00 -.201E-01 -.385E-04 -.120E-03 -.222E-03
0.235E+01 0.784E+01 0.232E+03 -.251E+01 -.764E+01 -.231E+03 0.802E-01 -.258E+00 -.298E+00 -.448E-05 -.469E-04 0.188E-03
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0.182E+02 -.935E-01 -.768E+02 -.153E+02 0.150E+01 0.774E+02 -.292E+01 -.861E+00 -.122E+01 -.951E-04 -.598E-04 -.427E-03
0.815E+01 0.290E+00 0.375E+03 -.798E+01 -.103E+00 -.376E+03 -.185E+00 -.169E+00 0.295E+00 -.441E-04 -.533E-04 0.382E-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 0.122E-05 -.448E-04 -.328E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.220E+03 -.327E+01 -.211E+01 0.739E+01 0.590E-05 -.525E-04 -.453E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.265E-04 -.238E-04 -.740E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.807E-05 0.693E-04 -.134E-03
-.353E+02 0.359E+02 -.268E+02 0.412E+02 -.385E+02 0.225E+02 -.592E+01 0.264E+01 0.430E+01 0.573E-05 -.559E-04 0.512E-05
0.446E+02 0.548E+02 -.980E+02 -.504E+02 -.594E+02 0.947E+02 0.581E+01 0.465E+01 0.322E+01 -.159E-04 -.107E-03 0.641E-04
0.450E+02 -.778E+02 -.146E+03 -.498E+02 0.846E+02 0.146E+03 0.477E+01 -.681E+01 0.440E+00 -.838E-04 -.266E-04 0.144E-03
-.247E+02 0.751E+02 -.164E+03 0.271E+02 -.829E+02 0.165E+03 -.243E+01 0.777E+01 -.571E+00 0.440E-04 -.357E-04 0.268E-03
0.329E+02 0.174E+01 -.202E+03 -.369E+02 -.471E+01 0.209E+03 0.407E+01 0.298E+01 -.656E+01 -.411E-06 0.453E-04 0.353E-03
-.892E+02 0.751E+01 -.165E+03 0.971E+02 -.816E+01 0.167E+03 -.801E+01 0.692E+00 -.197E+01 -.369E-04 0.685E-04 0.147E-03
-.557E+02 0.209E+02 -.130E+03 0.632E+02 -.246E+02 0.132E+03 -.736E+01 0.372E+01 -.103E+01 -.159E-03 0.772E-04 0.126E-03
0.320E+02 -.233E+02 -.597E+02 -.333E+02 0.233E+02 0.520E+02 0.126E+01 0.786E-01 0.800E+01 -.751E-04 0.720E-04 0.289E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.225E+02 0.990E+02 -.711E-13 -.639E-13 0.647E-11 0.138E+03 0.226E+02 -.990E+02 -.545E-03 0.737E-03 0.248E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.034820 0.103508 0.033341
3.64319 1.18663 7.19093 -0.077108 -0.052245 -0.092077
2.93139 0.85380 14.24460 -0.008074 0.003784 0.003564
0.98016 3.85214 3.50165 -0.002347 -0.024004 -0.039301
0.91191 3.70066 10.83196 -0.071561 0.546858 -0.619009
3.42637 3.59238 5.35134 -0.005892 0.016981 -0.092724
3.36295 3.35745 12.55672 0.008659 0.015097 0.032228
1.25716 6.12920 8.94385 -0.108738 -0.199848 0.241246
3.70061 6.06168 7.17946 -0.046451 -0.001875 0.036491
3.26369 5.74101 14.50010 -0.012110 -0.033928 -0.093400
1.10768 8.70983 3.42919 -0.002107 -0.007098 -0.050335
0.86185 8.51466 10.85531 0.457707 -0.359580 -0.027953
3.50580 8.47334 5.34819 -0.026210 -0.030183 -0.095955
3.38496 8.15594 12.63642 -0.032819 -0.012833 0.018910
6.08976 1.66641 9.05526 0.031233 -0.047063 -0.240606
8.47391 0.94253 7.21552 0.069179 -0.039773 -0.127930
7.94201 1.18776 14.44879 -0.026618 0.011803 0.000093
5.81565 3.57445 3.47499 0.049805 -0.007478 -0.023967
5.84833 4.11701 10.79491 -0.243527 0.870191 -0.177563
8.25403 3.36542 5.37144 0.012334 0.066292 -0.099367
8.18121 3.44884 12.55683 -0.012403 -0.015298 -0.014876
6.16166 6.59339 9.01815 -0.053708 -0.089962 0.092995
8.53625 5.87040 7.14229 0.069685 0.022531 0.015021
7.99708 6.37387 15.20632 0.003657 -0.050669 -0.051588
5.88685 8.45173 3.45303 0.041106 0.001476 -0.011812
5.75108 8.99104 10.84739 0.410937 -0.654739 0.590310
8.35242 8.26439 5.29994 0.009464 0.009926 -0.122749
8.21428 8.34731 12.75314 -0.010017 -0.048266 0.001875
9.41865 3.76301 15.25257 0.006491 0.000496 0.010001
5.29528 2.07555 15.15980 0.003891 0.023112 -0.016939
5.56718 4.97818 16.21079 0.301770 -0.051399 0.109088
0.69799 0.14651 2.41642 -0.012543 -0.017229 0.024405
0.79461 0.27824 10.26788 -0.083675 -0.045636 0.048834
2.93808 2.34424 6.28344 0.006591 0.002906 0.042014
2.89557 1.81028 12.91621 -0.032959 0.003713 -0.009916
1.50512 2.61629 2.51596 0.002470 0.039065 0.014768
1.52236 2.69321 9.71735 -0.027439 -0.181239 -0.069159
4.07524 4.76882 6.27120 0.022275 -0.069360 -0.004435
3.50839 4.24439 13.92735 0.039702 -0.029508 0.012137
4.53334 3.00847 4.30796 0.030936 -0.021834 0.015761
4.37021 3.65170 11.25589 -0.461076 -0.660680 1.118192
2.17067 4.24195 4.54961 -0.035956 0.019592 0.024037
1.94048 3.97082 12.02107 0.009805 0.015389 0.003983
2.60550 0.68284 8.34240 0.017327 -0.005959 -0.003896
1.45981 0.67991 14.91995 -0.000598 -0.002151 0.020675
0.13701 1.40821 7.86991 -0.029174 0.021935 -0.008189
8.72785 2.24976 15.43589 0.028292 -0.015325 0.001834
0.49536 5.06854 2.56549 -0.005999 -0.018772 0.027558
0.69133 5.13438 10.09884 -0.297142 0.170404 -0.490601
3.00486 7.23003 6.27931 -0.011800 0.049454 -0.004646
3.76473 6.71316 13.27730 -0.034019 0.002484 -0.018277
1.61609 7.42942 2.49391 0.004151 0.005712 0.026670
1.40408 7.58213 9.65039 -0.059175 0.129196 -0.039015
4.11017 9.66701 6.28089 0.020549 -0.020259 0.031098
3.66230 9.20881 13.84223 -0.000104 0.005754 -0.004230
4.64460 7.88531 4.34328 0.011455 0.004026 0.037606
4.28641 8.47814 11.32577 0.186844 -0.058486 -0.029864
2.27596 9.10900 4.49739 -0.010704 0.024889 0.039719
1.83223 8.34912 12.16356 0.001307 0.051863 0.010232
2.70045 5.62431 8.39224 0.071045 0.016574 -0.070494
0.28041 6.25708 7.65577 -0.020016 0.059414 -0.085441
8.98682 5.21714 15.92652 -0.047361 0.017694 0.006269
5.43753 9.62382 2.44379 0.011235 -0.012498 0.017479
5.60880 0.78033 10.33861 0.068040 -0.061385 0.260871
7.96584 1.89758 6.00423 -0.025019 0.020076 0.047562
7.65998 1.96812 13.03373 0.005289 0.012691 0.000444
6.33914 2.30596 2.53196 -0.011511 0.025327 0.010495
6.42018 3.16217 9.60558 0.084980 -0.052518 0.209209
8.56655 4.33340 6.63840 -0.012646 -0.088910 -0.029371
9.02480 4.17150 13.72159 0.023494 0.001236 -0.012045
9.50238 3.20729 4.35038 0.047933 -0.033789 0.007762
9.22310 3.17975 11.40751 1.102632 -0.321103 -1.750964
6.98005 3.94776 4.55312 -0.040626 0.011322 0.019143
6.88468 4.24560 12.04973 -0.007441 -0.007426 -0.012605
7.39455 0.94838 8.42524 -0.095021 0.025743 0.090338
6.50939 0.93421 15.22217 -0.011604 0.018582 -0.010815
4.95317 1.81032 7.91203 0.081171 0.016296 0.099343
3.82593 1.47098 15.48605 0.007204 0.016543 -0.023683
5.40081 4.76328 2.47208 -0.006865 -0.004188 -0.004400
5.72889 5.64051 10.25825 -0.199220 0.058777 -0.330892
8.05086 6.77733 5.88571 -0.034200 0.039743 0.009772
8.24643 7.00317 13.69514 0.012127 0.000762 0.023516
6.37924 7.16884 2.51406 0.011199 0.018954 0.018349
6.31915 8.09314 9.62248 -0.011848 0.133417 -0.037281
8.66875 9.20291 6.59193 0.011741 -0.017841 0.028372
8.65757 9.54198 13.90125 0.012255 0.003853 -0.004881
9.59971 8.13111 4.27945 0.059440 -0.027779 0.025509
9.12757 8.07245 11.38136 -0.598014 0.528791 1.489093
7.08244 8.86113 4.48485 -0.049198 0.038121 0.005799
6.76117 8.82697 12.16169 0.011750 0.004764 0.009965
7.56425 6.05952 8.42406 -0.028054 -0.005450 0.003908
6.57371 5.58592 15.07487 -0.043894 0.010396 -0.023290
5.06937 6.63853 7.82524 0.015670 0.022885 -0.038365
4.13913 5.70301 15.90891 -0.157372 0.100547 -0.046908
5.58549 3.33971 16.12803 -0.004656 0.017019 -0.062387
5.24562 2.52027 13.56675 -0.004052 -0.049194 0.003597
8.04976 7.54108 16.35021 -0.017777 -0.018033 0.006705
1.19835 3.56014 15.77038 0.007353 -0.007980 0.003307
1.77555 6.30239 14.85741 0.000027 -0.047989 0.010624
6.04642 5.35204 17.73687 -0.020485 0.019370 -0.078720
3.74407 6.61940 18.67575 -0.327976 0.179990 -0.028430
1.00570 1.09031 2.51267 0.003456 -0.016395 -0.014483
1.94674 2.90037 1.69924 0.007671 -0.015685 -0.006611
0.93543 5.96285 2.56643 0.010687 0.011638 -0.012873
2.04724 7.67811 1.65985 0.000518 -0.016924 0.000298
5.77267 0.81621 2.53088 0.002966 -0.015691 -0.028870
6.71537 2.57148 1.67677 0.000276 -0.012488 0.001988
5.77530 5.68547 2.53725 0.013457 0.018620 -0.012221
6.76885 7.42156 1.66092 0.003804 -0.019639 0.002915
6.00613 2.17773 13.04398 -0.017500 -0.001988 -0.022607
0.77247 0.11962 14.50740 0.016399 0.000335 -0.002226
7.48413 8.32591 16.26727 -0.022519 -0.022562 -0.029624
1.46844 2.62081 15.82487 0.018686 -0.008734 0.004806
1.31732 5.93408 15.63402 0.042381 0.015743 0.063549
6.99331 5.25808 17.93955 -0.070079 0.037018 0.019053
4.60702 6.18048 18.77357 0.118262 -0.016470 0.034245
3.61565 6.59823 17.70550 -0.048581 0.034658 0.241896
-----------------------------------------------------------------------------------
total drift: 0.055016 0.093125 0.025909
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1417880977 eV
energy without entropy= -847.1533839468 energy(sigma->0) = -847.14565338
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.502 2.119
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.530 2.152
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 0.623 0.968 0.491 2.083
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.116
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.478 2.052
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
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 0.943 0.468 2.030
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.602 0.903 0.442 1.947
29 0.624 0.960 0.477 2.062
30 0.628 0.975 0.492 2.095
31 0.625 0.973 0.493 2.092
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 4.227
35 1.237 2.978 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 3.001 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
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 4.203
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 1.234 2.987 0.006 4.227
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 1.233 2.991 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.949 0.006 4.196
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.993 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 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.219
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.976 0.005 4.210
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.951 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.962 0.006 4.206
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.983 0.007 4.230
93 1.231 3.007 0.005 4.242
94 1.238 2.975 0.006 4.219
95 1.233 2.990 0.005 4.228
96 1.244 2.985 0.010 4.239
97 1.243 2.957 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.243 2.962 0.011 4.215
100 1.240 2.965 0.010 4.215
101 1.249 2.937 0.015 4.202
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 0.157
115 0.151 0.006 0.000 0.157
116 0.156 0.006 0.000 0.162
117 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 108.13 239.34 16.13 363.60
total amount of memory used by VASP MPI-rank0 426150. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12084. 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): 1082.268
User time (sec): 911.234
System time (sec): 171.035
Elapsed time (sec): 1083.668
Maximum memory used (kb): 942976.
Average memory used (kb): N/A
Minor page faults: 298157
Major page faults: 0
Voluntary context switches: 22661