./neb0_image02_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 22:38:22
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- 51 1.62 57 1.62 55 1.62 59 1.64
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 1.63 82 1.66 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
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 0.407 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 1.62 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 1.64 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 0.674 0.573 0.644- 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 1.63
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 0.224 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 0.539 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
0.300873610 0.087585970 0.608032770
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345122300 0.344582160 0.535996290
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334774260 0.589271910 0.618954550
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347438470 0.836962460 0.539390580
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.815057360 0.121851330 0.616725380
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839568090 0.353919560 0.535979010
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.820611510 0.654193200 0.649117550
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842963330 0.856597650 0.544372340
0.966528690 0.386209720 0.651062260
0.543389860 0.213029710 0.647134330
0.571308540 0.510864570 0.692064700
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.297266290 0.185751690 0.551351380
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360014750 0.435556900 0.594473480
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199125720 0.407466830 0.513114360
0.267386660 0.070075480 0.356091680
0.149849590 0.069767120 0.636851690
0.014060210 0.144516440 0.335923740
0.895692350 0.230877670 0.658868720
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.386369720 0.688979870 0.566727220
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.375885020 0.945054890 0.590866820
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188021510 0.856837970 0.519178830
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.922288690 0.535440500 0.679800040
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.786080030 0.201909030 0.556336020
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.926084790 0.428075050 0.585705220
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706533340 0.435704160 0.514340870
0.758857240 0.097326340 0.359627710
0.667996650 0.095872190 0.649763670
0.508313220 0.185781620 0.337721450
0.392703280 0.150926360 0.661031490
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.846152740 0.718653970 0.584604130
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.888422570 0.979243430 0.593381350
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693865960 0.905868240 0.519121430
0.776272950 0.621851440 0.359577360
0.674442600 0.573309200 0.643589360
0.520238550 0.681272050 0.334016810
0.424642950 0.585258720 0.679085100
0.573116120 0.342792200 0.688493180
0.538396090 0.258788570 0.579146250
0.826189980 0.774031400 0.697895740
0.122920950 0.365394270 0.673166440
0.182067690 0.646820550 0.634117490
0.620646690 0.548885800 0.757176270
0.384085180 0.679463060 0.797071730
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
0.616396590 0.223525200 0.556810120
0.079304890 0.012278290 0.619251530
0.768078140 0.854492040 0.694387790
0.150664030 0.268986490 0.675490530
0.134894240 0.608959080 0.667214880
0.717856500 0.539364660 0.765780340
0.472577290 0.634093050 0.801169490
0.371052610 0.677302390 0.755678970
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
0.30087361 0.08758597 0.60803277
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34512230 0.34458216 0.53599629
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33477426 0.58927191 0.61895455
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34743847 0.83696246 0.53939058
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81505736 0.12185133 0.61672538
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83956809 0.35391956 0.53597901
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.82061151 0.65419320 0.64911755
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84296333 0.85659765 0.54437234
0.96652869 0.38620972 0.65106226
0.54338986 0.21302971 0.64713433
0.57130854 0.51086457 0.69206470
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29726629 0.18575169 0.55135138
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36001475 0.43555690 0.59447348
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19912572 0.40746683 0.51311436
0.26738666 0.07007548 0.35609168
0.14984959 0.06976712 0.63685169
0.01406021 0.14451644 0.33592374
0.89569235 0.23087767 0.65886872
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38636972 0.68897987 0.56672722
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37588502 0.94505489 0.59086682
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18802151 0.85683797 0.51917883
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92228869 0.53544050 0.67980004
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78608003 0.20190903 0.55633602
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92608479 0.42807505 0.58570522
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70653334 0.43570416 0.51434087
0.75885724 0.09732634 0.35962771
0.66799665 0.09587219 0.64976367
0.50831322 0.18578162 0.33772145
0.39270328 0.15092636 0.66103149
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84615274 0.71865397 0.58460413
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88842257 0.97924343 0.59338135
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69386596 0.90586824 0.51912143
0.77627295 0.62185144 0.35957736
0.67444260 0.57330920 0.64358936
0.52023855 0.68127205 0.33401681
0.42464295 0.58525872 0.67908510
0.57311612 0.34279220 0.68849318
0.53839609 0.25878857 0.57914625
0.82618998 0.77403140 0.69789574
0.12292095 0.36539427 0.67316644
0.18206769 0.64682055 0.63411749
0.62064669 0.54888580 0.75717627
0.38408518 0.67946306 0.79707173
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
0.61639659 0.22352520 0.55681012
0.07930489 0.01227829 0.61925153
0.76807814 0.85449204 0.69438779
0.15066403 0.26898649 0.67549053
0.13489424 0.60895908 0.66721488
0.71785650 0.53936466 0.76578034
0.47257729 0.63409305 0.80116949
0.37105261 0.67730239 0.75567897
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.93180874 0.85346572 14.24479717
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36298213 3.35771883 12.55714956
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26214752 5.74205406 14.50066913
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38555163 8.15563004 12.63666990
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.94217973 1.18735835 14.44844485
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.18102013 3.44870545 12.55674473
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.99630115 6.37466788 15.20731824
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.21410444 8.34696161 12.75338098
9.41816484 3.76335110 15.25287829
5.29496468 2.07582966 15.16085600
5.56701323 4.97802785 16.21347033
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.89665785 1.81002391 12.91688370
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50809893 4.24420581 13.92713446
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94034474 3.97048718 12.02107903
2.60550118 0.68283790 8.34240193
1.46018236 0.67983314 14.91995760
0.13700719 1.40821444 7.86991389
8.72791288 2.24974590 15.43576553
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76491019 6.71364033 13.27710396
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.66274392 9.20891727 13.84263878
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83214176 8.34930337 12.16315549
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98707613 5.21750357 15.92613780
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65981536 1.96746620 13.03366225
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.02406654 4.17130027 13.72171447
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88468696 4.24564076 12.04981331
7.39454778 0.94837900 8.42524291
6.50917312 0.93420930 15.22245534
4.95316668 1.81031556 7.91203006
3.82662643 1.47067475 15.48643422
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.24518307 7.00279425 13.69591848
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.65707382 9.54206134 13.90154839
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76125195 8.82707001 12.16181074
7.56425203 6.05951942 8.42406333
6.57198452 5.58650830 15.07780558
5.06937091 6.63853286 7.82523894
4.13785679 5.70294825 15.90938842
5.58462687 3.34027689 16.12979790
5.24630379 2.52171864 13.56805302
8.05065955 7.54240965 16.35007807
1.19778107 3.56051869 15.77072794
1.77412583 6.30282642 14.85590164
6.04777995 5.34851888 17.73888336
3.74264890 6.62090548 18.67354143
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
6.00636562 2.17810108 13.04476931
0.77277223 0.11964359 14.50762668
7.48439918 8.32644388 16.26789494
1.46811852 2.62109043 15.82517598
1.31445264 5.93389214 15.63129670
6.99502345 5.25574184 17.94045676
4.60494434 6.17880559 18.76954244
3.61565537 6.59985122 17.70380509
--------------------------------------------------------------------------------------------------------
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 426151. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12085. 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) : 0.4234455E+04 (-0.2386601E+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 = 46145.98835763
-Hartree energ DENC = -76249.72174425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.01248470
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01210264
eigenvalues EBANDS = -1934.89595095
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.45516617 eV
energy without entropy = 4234.44306354 energy(sigma->0) = 4234.45113196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664989E+04 (-0.4563179E+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 = 46145.98835763
-Hartree energ DENC = -76249.72174425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.01248470
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02413745
eigenvalues EBANDS = -6599.89744362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.53429169 eV
energy without entropy = -430.55842914 energy(sigma->0) = -430.54233751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128705E+03 (-0.5106622E+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 = 46145.98835763
-Hartree energ DENC = -76249.72174425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.01248470
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01227800
eigenvalues EBANDS = -7112.75607708
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.40478460 eV
energy without entropy = -943.41706260 energy(sigma->0) = -943.40887726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1218682E+02 (-0.1214174E+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 = 46145.98835763
-Hartree energ DENC = -76249.72174425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.01248470
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01219061
eigenvalues EBANDS = -7124.94281153
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.59160643 eV
energy without entropy = -955.60379704 energy(sigma->0) = -955.59566997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4004151E+00 (-0.3998758E+00)
number of electron 559.9999862 magnetization
augmentation part 51.8861995 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 = 46145.98835763
-Hartree energ DENC = -76249.72174425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.01248470
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01216890
eigenvalues EBANDS = -7125.34320489
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.99202150 eV
energy without entropy = -956.00419040 energy(sigma->0) = -955.99607780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080250E+03 (-0.4705121E+02)
number of electron 559.9999888 magnetization
augmentation part 42.2476269 magnetization
Broyden mixing:
rms(total) = 0.37646E+01 rms(broyden)= 0.37623E+01
rms(prec ) = 0.37973E+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 = 46145.98835763
-Hartree energ DENC = -77553.47623315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.95863541
PAW double counting = 45925.85117282 -45529.22049119
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5773.79724080
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.96703247 eV
energy without entropy = -847.97862828 energy(sigma->0) = -847.97089774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4694597E+00 (-0.1439326E+01)
number of electron 559.9999889 magnetization
augmentation part 41.5675939 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= 1.2792
1.2792 1.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.98835763
-Hartree energ DENC = -77761.23672998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.13257117
PAW double counting = 65615.33057854 -65218.37794124
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5577.06317569
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.49757274 eV
energy without entropy = -847.50916858 energy(sigma->0) = -847.50143802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3361544E+00 (-0.9581292E-01)
number of electron 559.9999888 magnetization
augmentation part 41.7802631 magnetization
Broyden mixing:
rms(total) = 0.59264E+00 rms(broyden)= 0.59262E+00
rms(prec ) = 0.60990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5581
1.0867 1.0867 2.5008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.98835763
-Hartree energ DENC = -77857.52979191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.10593910
PAW double counting = 75675.26758732 -75278.37445123
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.34782608
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16141833 eV
energy without entropy = -847.17301418 energy(sigma->0) = -847.16528361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4659330E-01 (-0.4079177E-01)
number of electron 559.9999888 magnetization
augmentation part 41.7059968 magnetization
Broyden mixing:
rms(total) = 0.85536E-01 rms(broyden)= 0.85491E-01
rms(prec ) = 0.96100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5004
2.5210 1.0377 1.0377 1.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.98835763
-Hartree energ DENC = -77980.79622656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01160652
PAW double counting = 83517.40975946 -83121.08979605
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.36729285
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11482503 eV
energy without entropy = -847.12642087 energy(sigma->0) = -847.11869031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6651226E-02 (-0.7170597E-02)
number of electron 559.9999888 magnetization
augmentation part 41.6625739 magnetization
Broyden mixing:
rms(total) = 0.59160E-01 rms(broyden)= 0.59130E-01
rms(prec ) = 0.67378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3860
2.5545 1.6689 1.0275 1.0275 0.6517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.98835763
-Hartree energ DENC = -78003.67189145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56454841
PAW double counting = 83080.26556618 -82683.90969025
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.08713361
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12147625 eV
energy without entropy = -847.13307210 energy(sigma->0) = -847.12534153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1784391E-04 (-0.6691106E-03)
number of electron 559.9999888 magnetization
augmentation part 41.6761744 magnetization
Broyden mixing:
rms(total) = 0.33411E-01 rms(broyden)= 0.33408E-01
rms(prec ) = 0.42249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4738
2.5020 2.2514 1.0326 1.0326 1.0121 1.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.98835763
-Hartree energ DENC = -78014.25425518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66871049
PAW double counting = 82867.42787165 -82470.99021227
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5333.69073326
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12149410 eV
energy without entropy = -847.13308994 energy(sigma->0) = -847.12535938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1570421E-02 (-0.6924027E-03)
number of electron 559.9999888 magnetization
augmentation part 41.6764907 magnetization
Broyden mixing:
rms(total) = 0.11782E-01 rms(broyden)= 0.11770E-01
rms(prec ) = 0.20852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5035
2.9554 2.5213 1.1473 1.1473 0.8990 0.9269 0.9269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.98835763
-Hartree energ DENC = -78030.84541746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80798953
PAW double counting = 82548.72618865 -82152.22343116
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5317.30551854
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12306452 eV
energy without entropy = -847.13466037 energy(sigma->0) = -847.12692980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.3640025E-02 (-0.4398584E-03)
number of electron 559.9999888 magnetization
augmentation part 41.6817519 magnetization
Broyden mixing:
rms(total) = 0.13440E-01 rms(broyden)= 0.13435E-01
rms(prec ) = 0.17550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
3.1261 2.5411 1.1459 1.1459 1.1473 1.1473 0.8913 0.8913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.98835763
-Hartree energ DENC = -78043.29143815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87748935
PAW double counting = 82450.21851114 -82053.66675989
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5304.98163147
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12670454 eV
energy without entropy = -847.13830039 energy(sigma->0) = -847.13056982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4271628E-02 (-0.2884626E-03)
number of electron 559.9999888 magnetization
augmentation part 41.6812767 magnetization
Broyden mixing:
rms(total) = 0.93028E-02 rms(broyden)= 0.92944E-02
rms(prec ) = 0.12142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5948
3.4991 2.4664 2.1436 1.1351 1.1351 0.8963 1.0404 1.0185 1.0185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.98835763
-Hartree energ DENC = -78050.52781002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90235952
PAW double counting = 82501.81609899 -82105.26397166
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5297.77477747
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13097617 eV
energy without entropy = -847.14257202 energy(sigma->0) = -847.13484145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4799736E-02 (-0.1160611E-03)
number of electron 559.9999888 magnetization
augmentation part 41.6790580 magnetization
Broyden mixing:
rms(total) = 0.34254E-02 rms(broyden)= 0.34192E-02
rms(prec ) = 0.53217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7104
4.8074 2.7680 2.4874 1.0829 1.0829 1.0808 1.0808 0.9154 0.9154 0.8827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.98835763
-Hartree energ DENC = -78058.66074297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93638963
PAW double counting = 82593.81113368 -82197.26677188
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5289.67290883
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13577591 eV
energy without entropy = -847.14737176 energy(sigma->0) = -847.13964119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2344092E-02 (-0.4141044E-04)
number of electron 559.9999888 magnetization
augmentation part 41.6778737 magnetization
Broyden mixing:
rms(total) = 0.36162E-02 rms(broyden)= 0.36149E-02
rms(prec ) = 0.42935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7194
5.3464 2.8301 2.4680 1.0366 1.0366 1.2434 1.0202 1.0202 1.0977 0.8570
0.9568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.98835763
-Hartree energ DENC = -78062.83110552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94052540
PAW double counting = 82614.17903608 -82217.63889194
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.50480849
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13812000 eV
energy without entropy = -847.14971585 energy(sigma->0) = -847.14198528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1097165E-02 (-0.1986434E-04)
number of electron 559.9999888 magnetization
augmentation part 41.6779966 magnetization
Broyden mixing:
rms(total) = 0.24874E-02 rms(broyden)= 0.24857E-02
rms(prec ) = 0.29545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7251
5.6559 2.8237 2.4529 1.3884 1.2730 1.2730 1.0524 1.0524 0.8676 0.8676
0.9969 0.9969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.98835763
-Hartree energ DENC = -78063.96609858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93538638
PAW double counting = 82598.10469902 -82201.56527846
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.36504999
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13921716 eV
energy without entropy = -847.15081301 energy(sigma->0) = -847.14308245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.7138595E-03 (-0.2954598E-05)
number of electron 559.9999888 magnetization
augmentation part 41.6782811 magnetization
Broyden mixing:
rms(total) = 0.13172E-02 rms(broyden)= 0.13169E-02
rms(prec ) = 0.16875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8647
6.8436 3.2101 2.5348 2.4706 0.9731 0.9731 1.1758 1.1758 0.8710 1.0335
1.0335 0.9732 0.9732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.98835763
-Hartree energ DENC = -78064.63939343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93216484
PAW double counting = 82587.51807557 -82190.97909606
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.68880641
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13993102 eV
energy without entropy = -847.15152687 energy(sigma->0) = -847.14379631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.5333131E-03 (-0.3917679E-05)
number of electron 559.9999888 magnetization
augmentation part 41.6785971 magnetization
Broyden mixing:
rms(total) = 0.67243E-03 rms(broyden)= 0.67164E-03
rms(prec ) = 0.82979E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8603
7.0901 3.4367 2.6270 2.4848 0.9900 0.9900 1.2219 1.2219 1.0252 1.0252
0.8724 0.8724 1.0935 1.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.98835763
-Hartree energ DENC = -78065.33512071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92985605
PAW double counting = 82581.63161316 -82185.09337996
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.99055734
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14046434 eV
energy without entropy = -847.15206018 energy(sigma->0) = -847.14432962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2598
total energy-change (2. order) :-0.1033454E-03 (-0.2930779E-05)
number of electron 559.9999888 magnetization
augmentation part 41.6783098 magnetization
Broyden mixing:
rms(total) = 0.65913E-03 rms(broyden)= 0.65812E-03
rms(prec ) = 0.73523E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8248
7.3500 3.5835 2.8188 2.4781 1.2519 1.2519 0.9839 0.9839 1.2052 0.9048
0.9048 1.0323 1.0243 0.7991 0.7991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.98835763
-Hartree energ DENC = -78065.49352668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93258882
PAW double counting = 82582.69780473 -82186.15946106
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.83509795
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14056768 eV
energy without entropy = -847.15216353 energy(sigma->0) = -847.14443296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3569570E-04 (-0.3497740E-06)
number of electron 559.9999888 magnetization
augmentation part 41.6784616 magnetization
Broyden mixing:
rms(total) = 0.57425E-03 rms(broyden)= 0.57421E-03
rms(prec ) = 0.62137E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8300
7.3937 3.7808 2.8229 2.4505 1.7602 1.2180 1.2180 1.0545 1.0545 0.8628
0.8927 0.8927 0.9640 0.9640 0.9750 0.9750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.98835763
-Hartree energ DENC = -78065.54840014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93231086
PAW double counting = 82582.16046234 -82185.62099076
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.78111016
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14060338 eV
energy without entropy = -847.15219923 energy(sigma->0) = -847.14446866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1945881E-04 (-0.2094163E-06)
number of electron 559.9999888 magnetization
augmentation part 41.6785009 magnetization
Broyden mixing:
rms(total) = 0.25947E-03 rms(broyden)= 0.25937E-03
rms(prec ) = 0.29411E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9056
7.7717 4.6939 2.9431 2.4971 2.2645 0.9927 0.9927 1.2148 1.2148 0.9864
0.9864 1.0219 1.0219 1.0682 1.0051 0.8600 0.8600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.98835763
-Hartree energ DENC = -78065.59393301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93289263
PAW double counting = 82584.51085917 -82187.97084334
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.73672276
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14062284 eV
energy without entropy = -847.15221868 energy(sigma->0) = -847.14448812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8039293E-05 (-0.1615836E-06)
number of electron 559.9999888 magnetization
augmentation part 41.6785009 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46145.98835763
-Hartree energ DENC = -78065.65870425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93363233
PAW double counting = 82584.97877549 -82188.43855837
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.67290054
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14063087 eV
energy without entropy = -847.15222672 energy(sigma->0) = -847.14449616
--------------------------------------------------------------------------------------------------------
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 -90.3325 2 -90.3105 3 -90.2597 4 -89.9513 5 -90.0727
6 -90.2236 7 -90.4331 8 -90.1790 9 -90.2465 10 -90.2605
11 -89.9225 12 -90.4610 13 -90.2103 14 -90.3858 15 -90.4740
16 -90.2923 17 -91.2172 18 -89.9666 19 -90.4210 20 -90.1953
21 -90.4963 22 -90.2555 23 -90.1767 24 -90.6830 25 -89.9444
26 -90.6126 27 -90.1885 28 -91.2082 29 -90.8003 30 -90.6990
31 -90.5110 32 -75.4355 33 -76.3631 34 -76.1580 35 -76.0224
36 -76.4501 37 -76.1393 38 -76.1475 39 -75.9635 40 -76.0615
41 -76.2573 42 -76.0696 43 -75.7264 44 -76.2112 45 -76.3394
46 -76.2136 47 -76.7868 48 -75.4645 49 -75.9760 50 -76.1060
51 -76.2230 52 -76.4151 53 -76.1906 54 -76.1657 55 -76.2329
56 -76.0483 57 -76.3742 58 -76.0489 59 -76.3677 60 -76.1233
61 -76.0733 62 -76.5199 63 -75.4661 64 -76.5362 65 -76.1402
66 -76.9635 67 -76.5044 68 -76.4490 69 -76.1215 70 -76.6334
71 -76.0721 72 -76.3862 73 -76.0569 74 -76.5694 75 -76.2880
76 -76.8073 77 -76.3037 78 -76.4136 79 -75.4923 80 -76.1267
81 -76.0918 82 -76.5384 83 -76.4852 84 -76.2634 85 -76.1667
86 -76.9977 87 -76.0468 88 -76.5516 89 -76.0387 90 -76.5148
91 -76.1880 92 -76.3015 93 -76.1980 94 -76.4035 95 -76.6088
96 -76.5879 97 -76.3362 98 -76.4104 99 -76.0857 100 -76.4254
101 -74.5518 102 -38.9233 103 -40.6579 104 -38.9585 105 -40.6075
106 -38.9391 107 -40.7088 108 -38.9675 109 -40.6860 110 -40.4838
111 -40.3394 112 -40.5989 113 -40.2932 114 -40.1703 115 -40.6597
116 -38.5274 117 -38.5644
E-fermi : -1.0966 XC(G=0): -6.1448 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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250 -3.2925 2.00000
251 -3.2659 2.00000
252 -3.2486 2.00000
253 -3.2363 2.00000
254 -3.2047 2.00000
255 -3.1927 2.00000
256 -3.1689 2.00000
257 -3.1460 2.00000
258 -3.1257 2.00000
259 -3.0986 2.00000
260 -3.0885 2.00000
261 -3.0823 2.00000
262 -3.0616 2.00000
263 -3.0371 2.00000
264 -3.0132 2.00000
265 -3.0030 2.00000
266 -2.9765 2.00000
267 -2.9723 2.00000
268 -2.9489 2.00000
269 -2.8801 2.00000
270 -2.8502 2.00000
271 -2.8148 2.00000
272 -2.7573 2.00000
273 -2.7257 2.00000
274 -2.6977 2.00000
275 -2.6610 2.00000
276 -2.5585 2.00000
277 -2.5013 2.00000
278 -2.4693 2.00000
279 -2.4232 2.00000
280 -1.2649 1.99992
281 2.5391 -0.00000
282 3.1359 -0.00000
283 3.6269 -0.00000
284 4.0380 -0.00000
285 4.3617 0.00000
286 4.4699 0.00000
287 4.5014 0.00000
288 4.5619 0.00000
289 4.6214 0.00000
290 4.8285 0.00000
291 4.8385 0.00000
292 5.1369 0.00000
293 5.1535 0.00000
294 5.1842 0.00000
295 5.2351 0.00000
296 5.2811 0.00000
297 5.3542 0.00000
298 5.3862 0.00000
299 5.4571 0.00000
300 5.4859 0.00000
301 5.5966 0.00000
302 5.6329 0.00000
303 5.7120 0.00000
304 5.7275 0.00000
305 5.8517 0.00000
306 5.9078 0.00000
307 5.9977 0.00000
308 6.0140 0.00000
309 6.0805 0.00000
310 6.1336 0.00000
311 6.1905 0.00000
312 6.2168 0.00000
313 6.2414 0.00000
314 6.2637 0.00000
315 6.3256 0.00000
316 6.3466 0.00000
317 6.3576 0.00000
318 6.4064 0.00000
319 6.4503 0.00000
320 6.5069 0.00000
321 6.5469 0.00000
322 6.5586 0.00000
323 6.5781 0.00000
324 6.5940 0.00000
325 6.6252 0.00000
326 6.6537 0.00000
327 6.6669 0.00000
328 6.7356 0.00000
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330 6.7978 0.00000
331 6.8132 0.00000
332 6.8346 0.00000
333 6.8469 0.00000
334 6.8758 0.00000
335 6.8875 0.00000
336 6.9283 0.00000
337 6.9772 0.00000
338 7.0190 0.00000
339 7.0326 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9687 2.00000
3 -21.8175 2.00000
4 -21.7266 2.00000
5 -21.7084 2.00000
6 -21.6208 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 -0.001 -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 57809.13605 57722.87832-69386.21456 -93.89754 455.87091 -185.51373
Hartree 67731.72988 67414.59278-57080.54396 -6.13682 478.86917 -124.78373
E(xc) -2611.07151 -2609.60768 -2611.19575 0.58777 -0.12738 -0.39555
Local ************************118562.66801 104.92791 -954.13745 279.68530
n-local -799.83739 -794.92942 -781.06572 -10.99513 -4.27360 0.22709
augment 335.27208 332.06525 329.75005 0.93765 1.61780 1.89750
Kinetic 10530.78912 10478.89611 10442.29545 11.98203 24.39997 26.81175
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.2013167 -24.2040584 -40.7092718 7.4058804 2.2194163 -2.0713756
in kB -12.3891045 -17.4327706 -29.3205126 5.3340234 1.5985160 -1.4918909
external PRESSURE = -19.7141292 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 -.737E+02 -.464E+00 -.778E+00 -.208E-01 -.370E-04 -.117E-03 -.229E-03
0.235E+01 0.784E+01 0.232E+03 -.251E+01 -.764E+01 -.231E+03 0.804E-01 -.258E+00 -.298E+00 -.391E-05 -.456E-04 0.183E-03
0.451E+02 0.563E+02 -.459E+03 -.450E+02 -.574E+02 0.459E+03 -.820E-01 0.117E+01 0.402E+00 0.471E-04 -.271E-03 0.434E-03
0.245E+01 -.906E+01 0.508E+03 -.277E+01 0.117E+02 -.510E+03 0.324E+00 -.271E+01 0.147E+01 0.322E-04 -.495E-05 0.125E-03
0.182E+02 -.992E-01 -.768E+02 -.153E+02 0.150E+01 0.774E+02 -.293E+01 -.859E+00 -.123E+01 -.876E-04 -.527E-04 -.426E-03
0.815E+01 0.290E+00 0.375E+03 -.798E+01 -.103E+00 -.376E+03 -.185E+00 -.169E+00 0.295E+00 -.426E-04 -.522E-04 0.387E-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 -.139E-05 -.523E-04 -.330E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.129E-04 -.462E-04 -.618E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.278E-04 -.284E-04 -.660E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.140E-04 0.740E-04 -.147E-03
-.352E+02 0.359E+02 -.268E+02 0.411E+02 -.385E+02 0.225E+02 -.591E+01 0.264E+01 0.430E+01 0.598E-05 -.544E-04 0.363E-05
0.447E+02 0.548E+02 -.980E+02 -.505E+02 -.594E+02 0.947E+02 0.581E+01 0.465E+01 0.322E+01 -.132E-04 -.106E-03 0.640E-04
0.450E+02 -.778E+02 -.146E+03 -.499E+02 0.846E+02 0.146E+03 0.479E+01 -.682E+01 0.435E+00 -.853E-04 -.263E-04 0.145E-03
-.247E+02 0.751E+02 -.164E+03 0.271E+02 -.829E+02 0.165E+03 -.243E+01 0.777E+01 -.570E+00 0.450E-04 -.308E-04 0.268E-03
0.329E+02 0.178E+01 -.202E+03 -.370E+02 -.475E+01 0.209E+03 0.408E+01 0.299E+01 -.655E+01 0.750E-05 0.514E-04 0.339E-03
-.892E+02 0.742E+01 -.164E+03 0.972E+02 -.806E+01 0.166E+03 -.802E+01 0.683E+00 -.196E+01 -.340E-04 0.676E-04 0.150E-03
-.554E+02 0.210E+02 -.130E+03 0.629E+02 -.248E+02 0.131E+03 -.733E+01 0.373E+01 -.101E+01 -.158E-03 0.765E-04 0.128E-03
0.319E+02 -.234E+02 -.597E+02 -.332E+02 0.233E+02 0.519E+02 0.125E+01 0.790E-01 0.802E+01 -.738E-04 0.707E-04 0.288E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.225E+02 0.990E+02 0.817E-12 0.924E-13 0.336E-11 0.138E+03 0.226E+02 -.990E+02 -.532E-03 0.893E-03 0.245E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.034563 0.103475 0.034448
3.64319 1.18663 7.19093 -0.077395 -0.052218 -0.091493
2.93181 0.85347 14.24480 -0.005212 0.015821 0.013226
0.98016 3.85214 3.50165 -0.002410 -0.024004 -0.038865
0.91191 3.70066 10.83196 -0.073184 0.544865 -0.621437
3.42637 3.59238 5.35134 -0.005967 0.016914 -0.092291
3.36298 3.35772 12.55715 0.009153 0.002831 0.017558
1.25716 6.12920 8.94385 -0.108632 -0.198914 0.241636
3.70061 6.06168 7.17946 -0.046778 -0.001957 0.036816
3.26215 5.74205 14.50067 0.037265 -0.086163 -0.122080
1.10768 8.70983 3.42919 -0.002170 -0.007068 -0.049906
0.86185 8.51466 10.85531 0.457777 -0.357566 -0.033023
3.50580 8.47334 5.34819 -0.026273 -0.030122 -0.095547
3.38555 8.15563 12.63667 -0.062249 0.021632 0.005081
6.08976 1.66641 9.05526 0.031061 -0.046766 -0.240372
8.47391 0.94253 7.21552 0.069483 -0.039611 -0.127475
7.94218 1.18736 14.44844 -0.048553 0.031073 0.023664
5.81565 3.57445 3.47499 0.049727 -0.007474 -0.023572
5.84833 4.11701 10.79491 -0.245651 0.868933 -0.175343
8.25403 3.36542 5.37144 0.012272 0.066211 -0.098969
8.18102 3.44871 12.55674 -0.012977 -0.028451 -0.012697
6.16166 6.59339 9.01815 -0.053834 -0.090526 0.092752
8.53625 5.87040 7.14229 0.069930 0.022547 0.015190
7.99630 6.37467 15.20732 -0.010619 -0.074525 -0.055367
5.88685 8.45173 3.45303 0.041040 0.001494 -0.011444
5.75108 8.99104 10.84739 0.412782 -0.653354 0.590748
8.35242 8.26439 5.29994 0.009425 0.009972 -0.122356
8.21410 8.34696 12.75338 -0.008675 -0.046355 -0.000347
9.41816 3.76335 15.25288 0.006124 -0.016784 -0.003912
5.29496 2.07583 15.16086 0.034932 0.038334 -0.022031
5.56701 4.97803 16.21347 0.254781 -0.047274 0.080366
0.69799 0.14651 2.41642 -0.012612 -0.017172 0.024235
0.79461 0.27824 10.26788 -0.084754 -0.044792 0.047497
2.93808 2.34424 6.28344 0.006554 0.003072 0.041751
2.89666 1.81002 12.91688 -0.034201 0.013569 -0.019785
1.50512 2.61629 2.51596 0.002429 0.039052 0.014592
1.52236 2.69321 9.71735 -0.027797 -0.181416 -0.069960
4.07524 4.76882 6.27120 0.022246 -0.069379 -0.004601
3.50810 4.24421 13.92713 0.030972 0.025603 0.044745
4.53334 3.00847 4.30796 0.030976 -0.021804 0.015550
4.37021 3.65170 11.25589 -0.462734 -0.661406 1.121733
2.17067 4.24195 4.54961 -0.036126 0.019626 0.023812
1.94034 3.97049 12.02108 0.011926 0.014280 0.006734
2.60550 0.68284 8.34240 0.017575 -0.005971 -0.004317
1.46018 0.67983 14.91996 -0.000389 -0.000264 0.024321
0.13701 1.40821 7.86991 -0.029605 0.021939 -0.008724
8.72791 2.24975 15.43577 0.025662 -0.017876 0.000303
0.49536 5.06854 2.56549 -0.006068 -0.018703 0.027382
0.69133 5.13438 10.09884 -0.297083 0.170373 -0.490131
3.00486 7.23003 6.27931 -0.011825 0.049542 -0.004825
3.76491 6.71364 13.27710 -0.037306 -0.030946 0.008799
1.61609 7.42942 2.49391 0.004111 0.005683 0.026498
1.40408 7.58213 9.65039 -0.059900 0.128053 -0.040695
4.11017 9.66701 6.28089 0.020528 -0.020392 0.030864
3.66274 9.20892 13.84264 0.001875 -0.013753 -0.015010
4.64460 7.88531 4.34328 0.011484 0.004033 0.037406
4.28641 8.47814 11.32577 0.189562 -0.057955 -0.030067
2.27596 9.10900 4.49739 -0.010873 0.024897 0.039493
1.83214 8.34930 12.16316 0.027916 0.048272 0.028500
2.70045 5.62431 8.39224 0.071168 0.016561 -0.070726
0.28041 6.25708 7.65577 -0.020372 0.059273 -0.085736
8.98708 5.21750 15.92614 -0.058463 0.034367 0.012109
5.43753 9.62382 2.44379 0.011159 -0.012444 0.017326
5.60880 0.78033 10.33861 0.068073 -0.062287 0.261122
7.96584 1.89758 6.00423 -0.025142 0.020201 0.047341
7.65982 1.96747 13.03366 0.008778 0.028960 -0.012236
6.33914 2.30596 2.53196 -0.011555 0.025320 0.010342
6.42018 3.16217 9.60558 0.085402 -0.052411 0.209143
8.56655 4.33340 6.63840 -0.012767 -0.088940 -0.029518
9.02407 4.17130 13.72171 0.026901 0.003933 -0.006513
9.50238 3.20729 4.35038 0.047975 -0.033739 0.007552
9.22310 3.17975 11.40751 1.099936 -0.321093 -1.748689
6.98005 3.94776 4.55312 -0.040783 0.011357 0.018948
6.88469 4.24564 12.04981 -0.010896 -0.006529 -0.015895
7.39455 0.94838 8.42524 -0.095124 0.025682 0.090245
6.50917 0.93421 15.22246 -0.002120 0.023818 -0.013811
4.95317 1.81032 7.91203 0.081167 0.016274 0.099222
3.82663 1.47067 15.48643 -0.020017 0.006381 -0.021150
5.40081 4.76328 2.47208 -0.006942 -0.004129 -0.004562
5.72889 5.64051 10.25825 -0.198797 0.059493 -0.330947
8.05086 6.77733 5.88571 -0.034317 0.039814 0.009642
8.24518 7.00279 13.69592 0.013474 0.009730 0.011460
6.37924 7.16884 2.51406 0.011155 0.018940 0.018204
6.31915 8.09314 9.62248 -0.011821 0.133701 -0.036554
8.66875 9.20291 6.59193 0.011610 -0.017988 0.028152
8.65707 9.54206 13.90155 0.023465 -0.020079 -0.013438
9.59971 8.13111 4.27945 0.059476 -0.027754 0.025305
9.12757 8.07245 11.38136 -0.604770 0.526120 1.498049
7.08244 8.86113 4.48485 -0.049356 0.038133 0.005608
6.76125 8.82707 12.16181 0.009113 0.003079 0.007782
7.56425 6.05952 8.42406 -0.028198 -0.005341 0.003951
6.57198 5.58651 15.07781 -0.000092 0.034966 -0.037433
5.06937 6.63853 7.82524 0.015746 0.023005 -0.038308
4.13786 5.70295 15.90939 -0.134379 0.091955 -0.033383
5.58463 3.34028 16.12980 -0.008501 -0.016519 -0.073114
5.24630 2.52172 13.56805 0.004930 -0.053050 -0.003285
8.05066 7.54241 16.35008 -0.010144 -0.028982 0.015377
1.19778 3.56052 15.77073 0.013021 -0.014167 0.005045
1.77413 6.30283 14.85590 -0.011445 -0.040282 0.013219
6.04778 5.34852 17.73888 -0.025274 0.037135 -0.053490
3.74265 6.62091 18.67354 -0.281847 0.159179 -0.004698
1.00570 1.09031 2.51267 0.003391 -0.016395 -0.014437
1.94674 2.90037 1.69924 0.007610 -0.015672 -0.006526
0.93543 5.96285 2.56643 0.010617 0.011639 -0.012820
2.04724 7.67811 1.65985 0.000458 -0.016895 0.000383
5.77267 0.81621 2.53088 0.002902 -0.015688 -0.028829
6.71537 2.57148 1.67677 0.000210 -0.012472 0.002059
5.77530 5.68547 2.53725 0.013395 0.018627 -0.012182
6.76885 7.42156 1.66092 0.003736 -0.019621 0.002974
6.00637 2.17810 13.04477 -0.027490 0.001732 -0.013033
0.77277 0.11964 14.50763 0.014652 -0.001570 -0.003825
7.48440 8.32644 16.26789 -0.032293 -0.007468 -0.030099
1.46812 2.62109 15.82518 0.016315 -0.001526 0.003496
1.31445 5.93389 15.63130 0.039924 0.015659 0.067749
6.99502 5.25574 17.94046 -0.072326 0.038055 0.019719
4.60494 6.17881 18.76954 0.095588 -0.001814 0.050466
3.61566 6.59985 17.70381 -0.068395 0.040628 0.204188
-----------------------------------------------------------------------------------
total drift: 0.062288 0.091227 0.025758
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1406308750 eV
energy without entropy= -847.1522267239 energy(sigma->0) = -847.14449616
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.120
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.530 2.153
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.472 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.967 0.490 2.081
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.113
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 1.031 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 0.467 2.029
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 0.626 0.973 0.494 2.093
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 4.217
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 4.221
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 1.234 2.987 0.006 4.227
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 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 4.197
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 2.997 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 4.201
77 1.231 3.005 0.005 4.241
78 1.244 2.968 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 2.976 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 4.190
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 0.006 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 4.211
98 1.245 2.959 0.011 4.215
99 1.243 2.962 0.011 4.216
100 1.240 2.965 0.010 4.215
101 1.249 2.937 0.015 4.201
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 0.159
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 426151. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12085. 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): 990.233
User time (sec): 817.713
System time (sec): 172.520
Elapsed time (sec): 991.630
Maximum memory used (kb): 943884.
Average memory used (kb): N/A
Minor page faults: 295027
Major page faults: 0
Voluntary context switches: 22558