vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.21 13:38:49
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 0.82 0.72
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE F 08Apr2002
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
POTCAR: PAW_PBE B 06Sep2000
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 F 08Apr2002
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
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 22.11
optimisation between [QCUT,QGAM] = [ 10.17, 20.34] = [ 28.97,115.86] Ry
Optimized for a Real-space Cutoff 1.19 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.171 53.033 0.46E-03 0.34E-03 0.19E-06
0 7 10.171 34.740 0.46E-03 0.33E-03 0.19E-06
1 7 10.171 30.949 0.41E-03 0.76E-03 0.13E-06
1 7 10.171 19.518 0.38E-03 0.69E-03 0.12E-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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-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!!)
PAW_PBE B 06Sep2000 :
energy of atom 4 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.129 0.127 0.386- 45 1.62 36 1.62 43 1.63 32 1.63
2 0.375 0.121 0.307- 76 1.62 53 1.63 43 1.63 33 1.63
3 0.301 0.088 0.610- 54 1.63 44 1.63 34 1.64 77 1.65
4 0.102 0.395 0.150- 47 1.61 70 1.62 41 1.63 35 1.67
5 0.095 0.379 0.463- 42 1.60 36 1.62 48 1.63 71 1.63
6 0.353 0.368 0.229- 41 1.63 37 1.63 39 1.63 33 1.63
7 0.347 0.341 0.536- 42 1.65 38 1.66 34 1.66 40 1.67 95 2.19
8 0.130 0.628 0.382- 60 1.62 52 1.62 59 1.63 48 1.63
9 0.381 0.621 0.307- 92 1.62 37 1.62 49 1.63 59 1.63
10 0.334 0.588 0.617- 38 1.61 98 1.62 50 1.63 93 1.69
11 0.115 0.893 0.147- 31 1.61 86 1.62 57 1.63 51 1.67
12 0.089 0.873 0.464- 52 1.62 32 1.62 87 1.63 58 1.64
13 0.361 0.869 0.229- 57 1.62 55 1.63 53 1.63 49 1.63
14 0.348 0.839 0.540- 56 1.62 54 1.63 50 1.63 58 1.63
15 0.626 0.170 0.387- 74 1.62 76 1.62 67 1.63 63 1.63
16 0.871 0.096 0.308- 45 1.62 74 1.62 84 1.62 64 1.62
17 0.814 0.123 0.617- 65 1.64 75 1.65 46 1.65 85 1.66
18 0.598 0.366 0.149- 78 1.61 72 1.63 39 1.63 66 1.67
19 0.601 0.422 0.461- 40 1.62 79 1.62 67 1.63 73 1.63
20 0.848 0.345 0.230- 70 1.62 72 1.62 64 1.62 68 1.62
21 0.841 0.354 0.536- 71 1.58 73 1.61 69 1.61 65 1.64
22 0.633 0.676 0.385- 90 1.61 92 1.62 79 1.62 83 1.62
23 0.877 0.602 0.305- 68 1.62 90 1.62 60 1.62 80 1.62
24 0.807 0.650 0.649- 96 1.63 91 1.64 81 1.67 61 1.68
25 0.605 0.867 0.148- 62 1.61 55 1.63 88 1.63 82 1.66
26 0.591 0.922 0.463- 83 1.62 63 1.62 56 1.62 89 1.66
27 0.858 0.847 0.227- 86 1.62 88 1.62 80 1.63 84 1.63
28 0.843 0.855 0.545- 89 1.64 81 1.64 87 1.68 85 1.72
29 0.963 0.388 0.652- 97 1.63 69 1.63 61 1.65 46 1.67
30 0.543 0.222 0.646- 94 1.62 77 1.63 75 1.67 95 1.67
31 0.073 0.014 0.104- 99 1.00 11 1.61
32 0.083 0.028 0.439- 12 1.62 1 1.63
33 0.303 0.240 0.269- 2 1.63 6 1.63
34 0.290 0.185 0.553- 3 1.64 7 1.66
35 0.156 0.268 0.108- 100 0.97 4 1.67
36 0.157 0.276 0.415- 1 1.62 5 1.62
37 0.419 0.489 0.268- 9 1.62 6 1.63
38 0.361 0.434 0.595- 10 1.61 7 1.66
39 0.466 0.308 0.184- 6 1.63 18 1.63
40 0.450 0.374 0.481- 19 1.62 7 1.67
41 0.224 0.435 0.195- 6 1.63 4 1.63
42 0.202 0.407 0.513- 5 1.60 7 1.65
43 0.268 0.069 0.356- 1 1.63 2 1.63
44 0.152 0.065 0.640- 108 0.98 3 1.63
45 0.015 0.144 0.336- 16 1.62 1 1.62
46 0.898 0.230 0.659- 17 1.65 29 1.67
47 0.052 0.519 0.110- 101 1.00 4 1.61
48 0.072 0.526 0.431- 5 1.63 8 1.63
49 0.309 0.741 0.268- 9 1.63 13 1.63
50 0.383 0.689 0.566- 10 1.63 14 1.63
51 0.167 0.762 0.107- 102 0.97 11 1.67
52 0.145 0.777 0.412- 12 1.62 8 1.62
53 0.423 0.991 0.268- 2 1.63 13 1.63
54 0.378 0.946 0.592- 14 1.63 3 1.63
55 0.478 0.808 0.186- 13 1.63 25 1.63
56 0.441 0.869 0.484- 14 1.62 26 1.62
57 0.235 0.934 0.192- 13 1.62 11 1.63
58 0.189 0.860 0.520- 14 1.63 12 1.64
59 0.278 0.576 0.359- 8 1.63 9 1.63
60 0.030 0.641 0.327- 23 1.62 8 1.62
61 0.914 0.537 0.680- 29 1.65 24 1.68
62 0.559 0.987 0.105- 103 1.00 25 1.61
63 0.577 0.079 0.442- 26 1.62 15 1.63
64 0.819 0.194 0.257- 16 1.62 20 1.62
65 0.784 0.203 0.557- 21 1.64 17 1.64
66 0.652 0.236 0.108- 104 0.97 18 1.67
67 0.660 0.324 0.410- 15 1.63 19 1.63
68 0.880 0.444 0.284- 23 1.62 20 1.62
69 0.930 0.427 0.586- 21 1.61 29 1.63
70 0.976 0.328 0.186- 20 1.62 4 1.62
71 0.948 0.326 0.487- 21 1.58 5 1.63
72 0.717 0.404 0.195- 20 1.62 18 1.63
73 0.708 0.435 0.515- 21 1.61 19 1.63
74 0.760 0.097 0.360- 15 1.62 16 1.62
75 0.666 0.103 0.650- 17 1.65 30 1.67
76 0.509 0.185 0.338- 15 1.62 2 1.62
77 0.393 0.157 0.661- 30 1.63 3 1.65
78 0.555 0.488 0.106- 105 1.00 18 1.61
79 0.589 0.578 0.438- 19 1.62 22 1.62
80 0.827 0.695 0.252- 23 1.62 27 1.63
81 0.840 0.717 0.585- 28 1.64 24 1.67
82 0.656 0.735 0.108- 106 0.97 25 1.66
83 0.650 0.830 0.411- 26 1.62 22 1.62
84 0.891 0.944 0.282- 16 1.62 27 1.63
85 0.887 0.979 0.594- 17 1.66 28 1.72
86 0.986 0.834 0.183- 27 1.62 11 1.62
87 0.938 0.828 0.486- 12 1.63 28 1.68
88 0.728 0.909 0.192- 27 1.62 25 1.63
89 0.694 0.906 0.519- 28 1.64 26 1.66
90 0.777 0.621 0.360- 22 1.61 23 1.62
91 0.665 0.563 0.642- 113 1.44 24 1.64
92 0.521 0.680 0.334- 22 1.62 9 1.62
93 0.431 0.582 0.677- 112 1.01 113 1.61 10 1.69
94 0.574 0.358 0.683- 113 1.43 30 1.62
95 0.531 0.253 0.576- 107 0.99 30 1.67 7 2.19
96 0.803 0.772 0.697- 109 0.97 24 1.63
97 0.119 0.373 0.676- 110 0.98 29 1.63
98 0.187 0.648 0.638- 111 0.97 10 1.62
99 0.104 0.111 0.108- 31 1.00
100 0.201 0.297 0.073- 35 0.97
101 0.097 0.611 0.110- 47 1.00
102 0.211 0.787 0.071- 51 0.97
103 0.593 0.083 0.108- 62 1.00
104 0.690 0.263 0.072- 66 0.97
105 0.594 0.583 0.109- 78 1.00
106 0.696 0.761 0.071- 82 0.97
107 0.612 0.222 0.554- 95 0.99
108 0.081 0.011 0.622- 44 0.98
109 0.744 0.851 0.690- 96 0.97
110 0.152 0.279 0.679- 97 0.98
111 0.139 0.601 0.669- 98 0.97
112 0.423 0.633 0.714- 93 1.01
113 0.577 0.505 0.685- 94 1.43 91 1.44 114 1.59 93 1.61
114 0.574 0.563 0.749- 113 1.59
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)
0.129262480 0.127104430 0.386203960
0.374931630 0.121002980 0.307339700
0.300603380 0.087921270 0.609609140
0.101641690 0.394547900 0.149864450
0.094637530 0.379002000 0.462755350
0.352680950 0.367889900 0.228817640
0.347126230 0.340605360 0.536279820
0.130067790 0.628228890 0.382162090
0.380824470 0.621298880 0.306850210
0.334327100 0.587810830 0.617277240
0.114728350 0.893062580 0.146771460
0.089499640 0.873034110 0.463752090
0.360832380 0.868793630 0.228682980
0.347609570 0.839434640 0.539665950
0.626007770 0.170239840 0.386917890
0.870678610 0.095952760 0.308389330
0.814063700 0.122689460 0.617141780
0.597878270 0.366050210 0.148726510
0.601231330 0.421729630 0.461173710
0.848113980 0.344598190 0.229675340
0.840851280 0.353918990 0.536441290
0.633386470 0.675865670 0.385333890
0.877076060 0.601669540 0.305263390
0.807170930 0.650031130 0.649461080
0.605184860 0.866575820 0.147788900
0.591251520 0.921921840 0.463414180
0.858211570 0.847349810 0.226623730
0.842553880 0.854911170 0.545029600
0.962635980 0.387901020 0.652263300
0.542823740 0.221970360 0.645808280
0.072684310 0.014261240 0.103541590
0.082598880 0.027779960 0.438677890
0.302570500 0.239801200 0.268603930
0.289745470 0.184955980 0.552651400
0.155514200 0.267720480 0.107790780
0.157283940 0.275614090 0.415178930
0.419270520 0.488620610 0.268081350
0.361481340 0.434380920 0.594964870
0.466282270 0.307967320 0.184281260
0.449541490 0.373977930 0.480850550
0.223815530 0.434551250 0.194596260
0.201890090 0.406811230 0.513139540
0.268440070 0.069301690 0.356489680
0.152399500 0.064963500 0.640298520
0.015113620 0.143742650 0.336321740
0.898027910 0.229746310 0.658964620
0.051888690 0.519379820 0.109904800
0.072000100 0.526135770 0.431462390
0.309423380 0.741200390 0.268427470
0.383492190 0.688925100 0.566015400
0.166902370 0.761661790 0.106849320
0.145145360 0.777334080 0.412320460
0.422854910 0.991291920 0.268495030
0.377541130 0.946062620 0.591563400
0.477699990 0.808447200 0.185788860
0.440941200 0.869285630 0.483833260
0.234621190 0.934026960 0.192366920
0.188532820 0.859661890 0.519920370
0.278183900 0.576414430 0.358617160
0.029830250 0.641352220 0.327181080
0.914178970 0.536560990 0.679525770
0.559073460 0.986859920 0.104710280
0.576650780 0.079307140 0.441696820
0.818538830 0.193963090 0.256685820
0.784452700 0.203216410 0.556881020
0.651600430 0.235872850 0.108473400
0.659917630 0.323739920 0.410408080
0.880185650 0.443937070 0.283755100
0.929878220 0.426594110 0.585779000
0.976224760 0.328370700 0.186091880
0.947564180 0.325544130 0.487322250
0.717373720 0.404360370 0.194745980
0.707689220 0.435498350 0.514622530
0.759910650 0.096552550 0.360025710
0.665569430 0.102693830 0.649741080
0.509366630 0.185007830 0.338119450
0.393183810 0.157001370 0.661182340
0.555305870 0.488052970 0.105917570
0.588974690 0.578077580 0.438266720
0.827263540 0.694741730 0.251626870
0.839937180 0.716920700 0.585212720
0.655716320 0.734920530 0.107709550
0.649549350 0.829775510 0.411129260
0.890674030 0.943664810 0.281771530
0.886678500 0.979007180 0.593949250
0.986212510 0.833672830 0.183064500
0.937760170 0.827652260 0.486206030
0.727880620 0.908589660 0.191831660
0.694462380 0.905889220 0.519347710
0.777326360 0.621077650 0.359975360
0.664656780 0.562692310 0.642308970
0.521291960 0.680498260 0.334414810
0.431445440 0.581751850 0.676838100
0.574271030 0.358327790 0.683200300
0.531380090 0.252510100 0.575793770
0.802943610 0.772094910 0.697104390
0.119132460 0.372880540 0.675990510
0.187205940 0.647577300 0.638040880
0.104262580 0.111117890 0.107650070
0.200835620 0.296873370 0.072929480
0.097050780 0.611157050 0.109945030
0.211149570 0.787183520 0.071248130
0.593467310 0.082988670 0.108427380
0.690210770 0.263121680 0.071970350
0.593737620 0.582690970 0.108699390
0.695699480 0.760855740 0.071293660
0.612329060 0.221526730 0.554090470
0.080577820 0.010740870 0.621878790
0.744499440 0.850814950 0.690100990
0.152481990 0.278511420 0.678839190
0.138747750 0.601019410 0.668837660
0.422769770 0.632653990 0.714215600
0.576807420 0.505172240 0.685345390
0.573911340 0.563389610 0.748914340
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
----------------------------------------------------------------------------------------
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= 336
number of dos NEDOS = 301 number of ions NIONS = 114
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 = 30 68 14 1 1
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 = 613.6 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 -0.00050
ROPT = -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 10.81 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 3.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.82 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 552.0000 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. = 19.51 131.68
Fermi-wavevector in a.u.,A,eV,Ry = 1.028751 1.944058 14.399444 1.058329
Thomas-Fermi vector in A = 2.162764
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 60
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)
0.12926248 0.12710443 0.38620396
0.37493163 0.12100298 0.30733970
0.30060338 0.08792127 0.60960914
0.10164169 0.39454790 0.14986445
0.09463753 0.37900200 0.46275535
0.35268095 0.36788990 0.22881764
0.34712623 0.34060536 0.53627982
0.13006779 0.62822889 0.38216209
0.38082447 0.62129888 0.30685021
0.33432710 0.58781083 0.61727724
0.11472835 0.89306258 0.14677146
0.08949964 0.87303411 0.46375209
0.36083238 0.86879363 0.22868298
0.34760957 0.83943464 0.53966595
0.62600777 0.17023984 0.38691789
0.87067861 0.09595276 0.30838933
0.81406370 0.12268946 0.61714178
0.59787827 0.36605021 0.14872651
0.60123133 0.42172963 0.46117371
0.84811398 0.34459819 0.22967534
0.84085128 0.35391899 0.53644129
0.63338647 0.67586567 0.38533389
0.87707606 0.60166954 0.30526339
0.80717093 0.65003113 0.64946108
0.60518486 0.86657582 0.14778890
0.59125152 0.92192184 0.46341418
0.85821157 0.84734981 0.22662373
0.84255388 0.85491117 0.54502960
0.96263598 0.38790102 0.65226330
0.54282374 0.22197036 0.64580828
0.07268431 0.01426124 0.10354159
0.08259888 0.02777996 0.43867789
0.30257050 0.23980120 0.26860393
0.28974547 0.18495598 0.55265140
0.15551420 0.26772048 0.10779078
0.15728394 0.27561409 0.41517893
0.41927052 0.48862061 0.26808135
0.36148134 0.43438092 0.59496487
0.46628227 0.30796732 0.18428126
0.44954149 0.37397793 0.48085055
0.22381553 0.43455125 0.19459626
0.20189009 0.40681123 0.51313954
0.26844007 0.06930169 0.35648968
0.15239950 0.06496350 0.64029852
0.01511362 0.14374265 0.33632174
0.89802791 0.22974631 0.65896462
0.05188869 0.51937982 0.10990480
0.07200010 0.52613577 0.43146239
0.30942338 0.74120039 0.26842747
0.38349219 0.68892510 0.56601540
0.16690237 0.76166179 0.10684932
0.14514536 0.77733408 0.41232046
0.42285491 0.99129192 0.26849503
0.37754113 0.94606262 0.59156340
0.47769999 0.80844720 0.18578886
0.44094120 0.86928563 0.48383326
0.23462119 0.93402696 0.19236692
0.18853282 0.85966189 0.51992037
0.27818390 0.57641443 0.35861716
0.02983025 0.64135222 0.32718108
0.91417897 0.53656099 0.67952577
0.55907346 0.98685992 0.10471028
0.57665078 0.07930714 0.44169682
0.81853883 0.19396309 0.25668582
0.78445270 0.20321641 0.55688102
0.65160043 0.23587285 0.10847340
0.65991763 0.32373992 0.41040808
0.88018565 0.44393707 0.28375510
0.92987822 0.42659411 0.58577900
0.97622476 0.32837070 0.18609188
0.94756418 0.32554413 0.48732225
0.71737372 0.40436037 0.19474598
0.70768922 0.43549835 0.51462253
0.75991065 0.09655255 0.36002571
0.66556943 0.10269383 0.64974108
0.50936663 0.18500783 0.33811945
0.39318381 0.15700137 0.66118234
0.55530587 0.48805297 0.10591757
0.58897469 0.57807758 0.43826672
0.82726354 0.69474173 0.25162687
0.83993718 0.71692070 0.58521272
0.65571632 0.73492053 0.10770955
0.64954935 0.82977551 0.41112926
0.89067403 0.94366481 0.28177153
0.88667850 0.97900718 0.59394925
0.98621251 0.83367283 0.18306450
0.93776017 0.82765226 0.48620603
0.72788062 0.90858966 0.19183166
0.69446238 0.90588922 0.51934771
0.77732636 0.62107765 0.35997536
0.66465678 0.56269231 0.64230897
0.52129196 0.68049826 0.33441481
0.43144544 0.58175185 0.67683810
0.57427103 0.35832779 0.68320030
0.53138009 0.25251010 0.57579377
0.80294361 0.77209491 0.69710439
0.11913246 0.37288054 0.67599051
0.18720594 0.64757730 0.63804088
0.10426258 0.11111789 0.10765007
0.20083562 0.29687337 0.07292948
0.09705078 0.61115705 0.10994503
0.21114957 0.78718352 0.07124813
0.59346731 0.08298867 0.10842738
0.69021077 0.26312168 0.07197035
0.59373762 0.58269097 0.10869939
0.69569948 0.76085574 0.07129366
0.61232906 0.22152673 0.55409047
0.08057782 0.01074087 0.62187879
0.74449944 0.85081495 0.69010099
0.15248199 0.27851142 0.67883919
0.13874775 0.60101941 0.66883766
0.42276977 0.63265399 0.71421560
0.57680742 0.50517224 0.68534539
0.57391134 0.56338961 0.74891434
position of ions in cartesian coordinates (Angst):
1.25957497 1.23854624 9.04786279
3.65345378 1.17909176 7.20025614
2.92917553 0.85673299 14.28172786
0.99042915 3.84460099 3.51097638
0.92217838 3.69311677 10.84128426
3.43663603 3.58483691 5.36066645
3.38250907 3.31896762 12.56379201
1.26742217 6.12166334 8.95317115
3.71087550 6.05413510 7.18878853
3.25779025 5.72781683 14.46137365
1.11794976 8.70228756 3.43851480
0.87211313 8.50712374 10.86463556
3.51606618 8.46580314 5.35751168
3.38721889 8.17971975 12.64312118
6.10002003 1.65887148 9.06458851
8.48417099 0.93499440 7.22484654
7.93249719 1.19552536 14.45820014
5.82591718 3.56691038 3.48431708
5.85859047 4.10946847 10.80423010
8.26429402 3.35787503 5.38076037
8.19352394 3.44869989 12.56757488
6.17192045 6.58585137 9.02747907
8.54650979 5.86286053 7.15161302
7.86533184 6.33411134 15.21536635
5.89711493 8.44419209 3.46235106
5.76134401 8.98350142 10.85671912
8.36268817 8.25684770 5.30926823
8.21011462 8.33052801 12.76877906
9.38023303 3.77983167 15.28101587
5.28944823 2.16295022 15.12978973
0.70825918 0.13896609 2.42573924
0.80486992 0.27069682 10.27720523
2.94834377 2.33669963 6.29276692
2.82337258 1.80227026 12.94734015
1.51538013 2.60875403 2.52528790
1.53262504 2.68567189 9.72667911
4.08550611 4.76127558 6.28052408
3.52238985 4.23274669 13.93864659
4.54360365 3.00093212 4.31728239
4.38047613 3.64416062 11.26521281
2.18093015 4.23440644 4.55893891
1.96728164 3.96409880 12.02166894
2.61576594 0.67529784 8.35172615
1.48502950 0.63302513 15.00070883
0.14727195 1.40067438 7.87923810
8.75067132 2.23872156 15.43801225
0.50562000 5.06100317 2.57481448
0.70159201 5.12683531 10.10816280
3.01512043 7.22249378 6.28863287
3.73687062 6.71310663 13.26042767
1.62635010 7.42187621 2.50323168
1.41434283 7.57459202 9.65971179
4.12043356 9.65946568 6.29021564
3.67888158 9.21873691 13.85895803
4.65486157 7.87776822 4.35260196
4.29667215 8.47059735 11.33509079
2.28622395 9.10145759 4.50671064
1.83712413 8.37682055 12.18052805
2.71071294 5.61676666 8.40156807
0.29067550 6.24954126 7.66509364
8.90805242 5.22842199 15.91971229
5.44779070 9.61627886 2.45311893
5.61906973 0.77279415 10.34793176
7.97610429 1.89003842 6.01355325
7.64395813 1.98020573 13.04643033
6.34940310 2.29842053 2.54128010
6.43044856 3.15462538 9.61490917
8.57681063 4.32586487 6.64772368
9.06103094 4.15686952 13.72344296
9.51264645 3.19974918 4.35970102
9.23336859 3.17220618 11.41682973
6.99031909 3.94021684 4.56244650
6.89595022 4.24363528 12.05641195
7.40481255 0.94083894 8.43456713
6.48552151 1.00068154 15.22192611
4.96343144 1.80277550 7.92135428
3.83130886 1.52987159 15.48996828
5.41107810 4.75574432 2.48140294
5.73915785 5.63297292 10.26757247
8.06112066 6.76978573 5.89503379
8.18461666 6.98590472 13.71017634
6.38950965 7.16130082 2.52338487
6.32941672 8.08559810 9.63180474
8.67901276 9.19537188 6.60125324
8.64007904 9.53975924 13.91485297
9.60997029 8.12357483 4.28877653
9.13783518 8.06490847 11.39067928
7.09270168 8.85358840 4.49417074
6.76706366 8.82727444 12.16711196
7.57451680 6.05197937 8.43338754
6.47662835 5.48305393 15.04780901
5.07963567 6.63099280 7.83456316
4.20414243 5.66877619 15.85674642
5.59588068 3.49166065 16.00579800
5.17793764 2.46053922 13.48951219
7.82413948 7.52353987 16.33153858
1.16086481 3.63346730 15.83688935
1.82419459 6.31020044 14.94781756
1.01596794 1.08276828 2.52199139
1.95700655 2.89282912 1.70856852
0.94569386 5.95530987 2.57575698
2.05750898 7.67056812 1.66917839
5.78293538 0.80866816 2.54020196
6.72563461 2.56394185 1.68609833
5.78556937 5.67792727 2.54657453
6.77911836 7.41402180 1.67024505
5.96673031 2.15862735 12.98105422
0.78517606 0.10466247 14.56917729
7.25464078 8.29061313 16.16746516
1.48583330 2.71390440 15.90362731
1.35200248 5.85652546 15.66931467
4.11960393 6.16478293 16.73241453
5.62059608 4.92255996 16.05605249
5.59237575 5.48984864 17.54532550
--------------------------------------------------------------------------------------------------------
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 434980. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 11804. kBytes
fftplans : 26030. kBytes
grid : 70471. kBytes
one-center: 350. kBytes
wavefun : 296325. 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 552.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 1352 (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 : 2904
total energy-change (2. order) : 0.4190674E+04 (-0.2354401E+05)
number of electron 552.0000000 magnetization
augmentation part 552.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49883.32755504
-Hartree energ DENC = -79703.66258165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.44023034
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.02296257
eigenvalues EBANDS = -1964.57547996
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4190.67361930 eV
energy without entropy = 4190.65065674 energy(sigma->0) = 4190.66596511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3324
total energy-change (2. order) :-0.4602506E+04 (-0.4513202E+04)
number of electron 552.0000000 magnetization
augmentation part 552.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49883.32755504
-Hartree energ DENC = -79703.66258165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.44023034
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.00376651
eigenvalues EBANDS = -6567.06192564
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.83202244 eV
energy without entropy = -411.83578895 energy(sigma->0) = -411.83327794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3117
total energy-change (2. order) :-0.5105164E+03 (-0.5083057E+03)
number of electron 552.0000000 magnetization
augmentation part 552.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49883.32755504
-Hartree energ DENC = -79703.66258165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.44023034
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.08312584
eigenvalues EBANDS = -7077.65764652
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -922.34838399 eV
energy without entropy = -922.43150983 energy(sigma->0) = -922.37609260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3162
total energy-change (2. order) :-0.1229422E+02 (-0.1225176E+02)
number of electron 552.0000000 magnetization
augmentation part 552.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49883.32755504
-Hartree energ DENC = -79703.66258165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.44023034
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.08413641
eigenvalues EBANDS = -7089.95287526
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -934.64260216 eV
energy without entropy = -934.72673857 energy(sigma->0) = -934.67064763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3180
total energy-change (2. order) :-0.3875627E+00 (-0.3870496E+00)
number of electron 551.9999978 magnetization
augmentation part 51.7345399 magnetization
Broyden mixing:
rms(total) = 0.79991E+01 rms(broyden)= 0.79935E+01
rms(prec ) = 0.83055E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49883.32755504
-Hartree energ DENC = -79703.66258165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.44023034
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.08375161
eigenvalues EBANDS = -7090.34005316
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -935.03016486 eV
energy without entropy = -935.11391647 energy(sigma->0) = -935.05808206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3063
total energy-change (2. order) : 0.1045988E+03 (-0.4529882E+02)
number of electron 551.9999989 magnetization
augmentation part 42.3257954 magnetization
Broyden mixing:
rms(total) = 0.36919E+01 rms(broyden)= 0.36896E+01
rms(prec ) = 0.37245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1357
1.1357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49883.32755504
-Hartree energ DENC = -80981.62309894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.26301050
PAW double counting = 45206.85614886 -44828.13556778
entropy T*S EENTRO = 0.08926869
eigenvalues EBANDS = -5766.21128629
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -830.43133799 eV
energy without entropy = -830.52060668 energy(sigma->0) = -830.46109422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3495
total energy-change (2. order) : 0.4021169E+00 (-0.1461451E+01)
number of electron 551.9999984 magnetization
augmentation part 41.6593430 magnetization
Broyden mixing:
rms(total) = 0.14449E+01 rms(broyden)= 0.14446E+01
rms(prec ) = 0.14733E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
1.2814 1.2814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49883.32755504
-Hartree energ DENC = -81192.55392307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.07023003
PAW double counting = 64272.50735955 -63893.38927852
entropy T*S EENTRO = 0.08023571
eigenvalues EBANDS = -5566.07403179
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -830.02922111 eV
energy without entropy = -830.10945683 energy(sigma->0) = -830.05596635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) : 0.3031140E+00 (-0.2024082E+00)
number of electron 551.9999986 magnetization
augmentation part 41.8409911 magnetization
Broyden mixing:
rms(total) = 0.60324E+00 rms(broyden)= 0.60317E+00
rms(prec ) = 0.62057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5106
1.0665 1.0665 2.3988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49883.32755504
-Hartree energ DENC = -81283.50775047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1804.93601388
PAW double counting = 74152.62550988 -73773.52659888
entropy T*S EENTRO = 0.05494011
eigenvalues EBANDS = -5478.63840865
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.72610715 eV
energy without entropy = -829.78104726 energy(sigma->0) = -829.74442052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3180
total energy-change (2. order) : 0.2973240E-01 (-0.7832017E-01)
number of electron 551.9999986 magnetization
augmentation part 41.8335757 magnetization
Broyden mixing:
rms(total) = 0.16069E+00 rms(broyden)= 0.16035E+00
rms(prec ) = 0.17874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3452
2.4474 1.1012 1.1012 0.7311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49883.32755504
-Hartree energ DENC = -81397.65752122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.95045170
PAW double counting = 81465.17236780 -81086.50148337
entropy T*S EENTRO = 0.06874359
eigenvalues EBANDS = -5369.05912024
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.69637476 eV
energy without entropy = -829.76511834 energy(sigma->0) = -829.71928928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3540
total energy-change (2. order) : 0.1556254E-01 (-0.6953675E-01)
number of electron 551.9999988 magnetization
augmentation part 41.7874064 magnetization
Broyden mixing:
rms(total) = 0.12191E+00 rms(broyden)= 0.12141E+00
rms(prec ) = 0.13749E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2363
2.4972 1.1733 1.1733 0.8150 0.5227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49883.32755504
-Hartree energ DENC = -81421.85876191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.67582825
PAW double counting = 81486.24105718 -81107.62158325
entropy T*S EENTRO = 0.07983804
eigenvalues EBANDS = -5345.52737750
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.68081221 eV
energy without entropy = -829.76065025 energy(sigma->0) = -829.70742489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3477
total energy-change (2. order) : 0.2182266E-02 (-0.3680873E-01)
number of electron 551.9999983 magnetization
augmentation part 41.7646370 magnetization
Broyden mixing:
rms(total) = 0.11715E+00 rms(broyden)= 0.11665E+00
rms(prec ) = 0.13208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1191
2.5382 1.1514 1.1514 0.7070 0.7070 0.4597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49883.32755504
-Hartree energ DENC = -81440.46633650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.08012651
PAW double counting = 81377.95205780 -80999.31458657
entropy T*S EENTRO = 0.07388845
eigenvalues EBANDS = -5327.33396661
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.67862994 eV
energy without entropy = -829.75251840 energy(sigma->0) = -829.70325943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) : 0.1013754E-01 (-0.3316471E-01)
number of electron 551.9999985 magnetization
augmentation part 41.7713649 magnetization
Broyden mixing:
rms(total) = 0.95082E-01 rms(broyden)= 0.94389E-01
rms(prec ) = 0.11286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0564
2.5381 1.3790 1.0757 0.7865 0.6635 0.6635 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49883.32755504
-Hartree energ DENC = -81441.64475286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.14720738
PAW double counting = 81446.57222806 -81067.91201900
entropy T*S EENTRO = 0.09087427
eigenvalues EBANDS = -5326.25221724
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.66849241 eV
energy without entropy = -829.75936668 energy(sigma->0) = -829.69878383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3171
total energy-change (2. order) : 0.1051853E-01 (-0.8938203E-02)
number of electron 551.9999985 magnetization
augmentation part 41.7679307 magnetization
Broyden mixing:
rms(total) = 0.54373E-01 rms(broyden)= 0.54078E-01
rms(prec ) = 0.63147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0838
2.5622 1.8759 0.9667 0.9667 0.8106 0.8106 0.3942 0.2836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49883.32755504
-Hartree energ DENC = -81450.50733386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.24321668
PAW double counting = 81264.75639019 -80886.07260171
entropy T*S EENTRO = 0.08869612
eigenvalues EBANDS = -5317.49652827
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.65797388 eV
energy without entropy = -829.74667000 energy(sigma->0) = -829.68753925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) : 0.7211550E-03 (-0.5055220E-02)
number of electron 551.9999984 magnetization
augmentation part 41.7660965 magnetization
Broyden mixing:
rms(total) = 0.42508E-01 rms(broyden)= 0.42209E-01
rms(prec ) = 0.49793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0664
2.5907 2.1710 1.0071 1.0071 0.8967 0.6523 0.6523 0.3102 0.3102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49883.32755504
-Hartree energ DENC = -81465.39682224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.37633424
PAW double counting = 80990.94458917 -80612.20728216
entropy T*S EENTRO = 0.09151690
eigenvalues EBANDS = -5302.79577561
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.65725272 eV
energy without entropy = -829.74876962 energy(sigma->0) = -829.68775836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3387
total energy-change (2. order) : 0.1827253E-03 (-0.1871771E-02)
number of electron 551.9999984 magnetization
augmentation part 41.7686064 magnetization
Broyden mixing:
rms(total) = 0.38056E-01 rms(broyden)= 0.37871E-01
rms(prec ) = 0.46507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0619
2.6469 2.3993 1.0495 1.0495 0.9007 0.7995 0.7995 0.3558 0.3558 0.2624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49883.32755504
-Hartree energ DENC = -81472.98181187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.41355340
PAW double counting = 80865.12526671 -80486.35641177
entropy T*S EENTRO = 0.09163388
eigenvalues EBANDS = -5295.27948733
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.65707000 eV
energy without entropy = -829.74870388 energy(sigma->0) = -829.68761462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3162
total energy-change (2. order) :-0.5916564E-04 (-0.1912858E-02)
number of electron 551.9999984 magnetization
augmentation part 41.7696064 magnetization
Broyden mixing:
rms(total) = 0.25190E-01 rms(broyden)= 0.25019E-01
rms(prec ) = 0.32942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0519
2.5419 2.5419 1.0908 1.0908 1.0298 1.0298 0.6602 0.6602 0.3252 0.3252
0.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49883.32755504
-Hartree energ DENC = -81481.87493631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.45743005
PAW double counting = 80780.39599849 -80401.60643897
entropy T*S EENTRO = 0.09550805
eigenvalues EBANDS = -5286.45487745
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.65712916 eV
energy without entropy = -829.75263721 energy(sigma->0) = -829.68896518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) :-0.6855822E-03 (-0.3500794E-03)
number of electron 551.9999984 magnetization
augmentation part 41.7681840 magnetization
Broyden mixing:
rms(total) = 0.14696E-01 rms(broyden)= 0.14557E-01
rms(prec ) = 0.19861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0758
2.7509 2.5652 1.2223 1.2223 1.0705 1.0705 0.7516 0.6516 0.6516 0.3367
0.3367 0.2800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49883.32755504
-Hartree energ DENC = -81487.19887415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.48246393
PAW double counting = 80769.05994408 -80390.26963770
entropy T*S EENTRO = 0.09793149
eigenvalues EBANDS = -5281.15982936
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.65781475 eV
energy without entropy = -829.75574623 energy(sigma->0) = -829.69045857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3135
total energy-change (2. order) :-0.1966792E-02 (-0.2344203E-03)
number of electron 551.9999984 magnetization
augmentation part 41.7688886 magnetization
Broyden mixing:
rms(total) = 0.98220E-02 rms(broyden)= 0.97944E-02
rms(prec ) = 0.14197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0961
2.9086 2.5496 1.6495 1.0754 1.0754 1.1225 0.9355 0.6771 0.6771 0.6236
0.3589 0.3127 0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49883.32755504
-Hartree energ DENC = -81495.28963315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.50787128
PAW double counting = 80753.75823593 -80374.95940664
entropy T*S EENTRO = 0.09993343
eigenvalues EBANDS = -5273.10696938
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.65978154 eV
energy without entropy = -829.75971497 energy(sigma->0) = -829.69309268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------