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 13:38:40
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 0.130 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 0.609- 54 1.63 44 1.63 34 1.64 77 1.66
4 0.102 0.394 0.150- 47 1.61 70 1.62 41 1.63 35 1.67
5 0.095 0.379 0.462- 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 0.342 0.536- 38 1.64 42 1.64 34 1.66 40 1.67
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 0.339 0.588 0.618- 38 1.62 98 1.63 50 1.63 93 1.66
11 0.115 0.893 0.147- 31 1.61 86 1.62 57 1.63 51 1.67
12 0.090 0.873 0.463- 52 1.62 32 1.62 87 1.63 58 1.64
13 0.361 0.869 0.228- 57 1.62 55 1.63 53 1.63 49 1.63
14 0.348 0.839 0.540- 50 1.62 56 1.62 54 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 0.815 0.123 0.617- 65 1.64 46 1.65 75 1.65 85 1.66
18 0.598 0.366 0.148- 78 1.61 72 1.63 39 1.63 66 1.67
19 0.602 0.422 0.461- 40 1.62 79 1.62 67 1.63 73 1.63
20 0.849 0.344 0.229- 70 1.62 72 1.62 64 1.62 68 1.62
21 0.842 0.354 0.536- 71 1.58 73 1.61 69 1.61 65 1.64
22 0.634 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 0.809 0.650 0.649- 96 1.63 91 1.64 81 1.66 61 1.67
25 0.606 0.866 0.148- 62 1.61 55 1.63 88 1.63 82 1.66
26 0.592 0.922 0.463- 83 1.62 63 1.62 56 1.62 89 1.66
27 0.859 0.847 0.226- 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 0.964 0.388 0.652- 97 1.63 69 1.63 61 1.65 46 1.67
30 0.544 0.220 0.645- 77 1.62 94 1.64 95 1.66 75 1.66
31 0.073 0.014 0.103- 99 1.00 11 1.61
32 0.083 0.028 0.438- 12 1.62 1 1.63
33 0.303 0.240 0.268- 2 1.63 6 1.63
34 0.290 0.186 0.553- 3 1.64 7 1.66
35 0.156 0.268 0.108- 100 0.97 4 1.67
36 0.158 0.275 0.415- 1 1.62 5 1.62
37 0.420 0.488 0.268- 9 1.62 6 1.63
38 0.363 0.434 0.594- 10 1.62 7 1.64
39 0.467 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 0.434 0.194- 6 1.63 4 1.63
42 0.202 0.407 0.513- 5 1.60 7 1.64
43 0.269 0.069 0.356- 1 1.63 2 1.63
44 0.153 0.065 0.640- 108 0.98 3 1.63
45 0.016 0.144 0.336- 16 1.62 1 1.62
46 0.899 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 0.310 0.741 0.268- 9 1.63 13 1.63
50 0.383 0.690 0.566- 14 1.62 10 1.63
51 0.167 0.762 0.107- 102 0.97 11 1.67
52 0.146 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 0.947 0.591- 3 1.63 14 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 0.279 0.576 0.358- 8 1.63 9 1.63
60 0.030 0.641 0.327- 23 1.62 8 1.62
61 0.913 0.536 0.680- 29 1.65 24 1.67
62 0.559 0.987 0.104- 103 1.00 25 1.61
63 0.577 0.079 0.441- 26 1.62 15 1.63
64 0.819 0.194 0.256- 16 1.62 20 1.62
65 0.786 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 0.881 0.444 0.283- 23 1.62 20 1.62
69 0.931 0.427 0.586- 21 1.61 29 1.63
70 0.977 0.328 0.186- 20 1.62 4 1.62
71 0.948 0.325 0.487- 21 1.58 5 1.63
72 0.718 0.404 0.194- 20 1.62 18 1.63
73 0.708 0.435 0.515- 21 1.61 19 1.63
74 0.760 0.096 0.360- 15 1.62 16 1.62
75 0.667 0.102 0.650- 17 1.65 30 1.66
76 0.510 0.185 0.338- 15 1.62 2 1.62
77 0.394 0.157 0.661- 30 1.62 3 1.66
78 0.556 0.488 0.106- 105 1.00 18 1.61
79 0.589 0.578 0.438- 19 1.62 22 1.62
80 0.828 0.695 0.251- 23 1.62 27 1.63
81 0.842 0.717 0.585- 28 1.64 24 1.66
82 0.656 0.735 0.107- 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 0.987 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 0.908 0.192- 27 1.62 25 1.63
89 0.695 0.906 0.519- 28 1.64 26 1.66
90 0.778 0.621 0.360- 22 1.61 23 1.62
91 0.667 0.561 0.640- 113 1.37 24 1.64
92 0.522 0.680 0.334- 22 1.62 9 1.62
93 0.441 0.577 0.675- 113 1.44 10 1.66
94 0.576 0.360 0.682- 113 1.39 30 1.64
95 0.533 0.251 0.576- 107 0.99 30 1.66
96 0.797 0.769 0.697- 109 0.97 24 1.63
97 0.120 0.373 0.676- 110 0.98 29 1.63
98 0.191 0.646 0.640- 111 0.98 10 1.63
99 0.105 0.111 0.107- 31 1.00
100 0.201 0.297 0.073- 35 0.97
101 0.097 0.611 0.110- 47 1.00
102 0.212 0.787 0.071- 51 0.97
103 0.594 0.083 0.108- 62 1.00
104 0.691 0.263 0.072- 66 0.97
105 0.594 0.583 0.108- 78 1.00
106 0.696 0.761 0.071- 82 0.97
107 0.614 0.221 0.554- 95 0.99
108 0.081 0.010 0.622- 44 0.98
109 0.737 0.847 0.690- 96 0.97
110 0.153 0.279 0.680- 97 0.98
111 0.146 0.599 0.672- 98 0.98
112 0.441 0.624 0.731- 114 1.04
113 0.566 0.500 0.672- 91 1.37 94 1.39 93 1.44
114 0.511 0.602 0.763- 112 1.04
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)
0.129652580 0.126970530 0.385935240
0.375321730 0.120869080 0.307070980
0.300819900 0.088120450 0.609486800
0.102031790 0.394414000 0.149595730
0.095027630 0.378868100 0.462486630
0.353071050 0.367756000 0.228548920
0.346603500 0.341562660 0.535956900
0.130457890 0.628094990 0.381893370
0.381214570 0.621164980 0.306581490
0.338718950 0.587525210 0.618261190
0.115118450 0.892928680 0.146502740
0.089889740 0.872900210 0.463483370
0.361222480 0.868659730 0.228414260
0.347940080 0.839281740 0.539575930
0.626397870 0.170105940 0.386649170
0.871068710 0.095818860 0.308120610
0.815392420 0.122543670 0.617191150
0.598268370 0.365916310 0.148457790
0.601621430 0.421595730 0.460904990
0.848504080 0.344464290 0.229406620
0.841648410 0.353863490 0.536293200
0.633776570 0.675731770 0.385065170
0.877466160 0.601535640 0.304994670
0.808677960 0.649661490 0.648670080
0.605574960 0.866441920 0.147520180
0.591641620 0.921787940 0.463145460
0.858601670 0.847215910 0.226355010
0.843299060 0.855246650 0.544722810
0.963626930 0.388010220 0.652174940
0.543514940 0.219878210 0.645313580
0.073074410 0.014127340 0.103272870
0.082988980 0.027646060 0.438409170
0.302960600 0.239667300 0.268335210
0.289737160 0.185729770 0.552647840
0.155904300 0.267586580 0.107522060
0.157674040 0.275480190 0.414910210
0.419660620 0.488486710 0.267812630
0.362572460 0.433829290 0.593961010
0.466672370 0.307833420 0.184012540
0.449931590 0.373844030 0.480581830
0.224205630 0.434417350 0.194327540
0.201610080 0.407448410 0.512879800
0.268830170 0.069167790 0.356220960
0.152965570 0.065181690 0.640299730
0.015503720 0.143608750 0.336053020
0.898957240 0.229716580 0.658975060
0.052278790 0.519245920 0.109636080
0.072390200 0.526001870 0.431193670
0.309813480 0.741066490 0.268158750
0.383442610 0.689623700 0.566103090
0.167292470 0.761527890 0.106580600
0.145535460 0.777200180 0.412051740
0.423245010 0.991158020 0.268226310
0.378152350 0.946998730 0.591213850
0.478090090 0.808313300 0.185520140
0.441331300 0.869151730 0.483564540
0.235011290 0.933893060 0.192098200
0.188735130 0.859754890 0.519725640
0.278574000 0.576280530 0.358348440
0.030220350 0.641218320 0.326912360
0.912695020 0.535881900 0.679566290
0.559463560 0.986726020 0.104441560
0.577040880 0.079173240 0.441428100
0.818928930 0.193829190 0.256417100
0.785509680 0.203197080 0.556990210
0.651990530 0.235738950 0.108204680
0.660307730 0.323606020 0.410139360
0.880575750 0.443803170 0.283486380
0.930539300 0.426640180 0.585673090
0.976614860 0.328236800 0.185823160
0.947954280 0.325410230 0.487053530
0.717763820 0.404226470 0.194477260
0.708092820 0.435084970 0.514539090
0.760300750 0.096418650 0.359756990
0.666926730 0.102458360 0.650056250
0.509756730 0.184873930 0.337850730
0.393914700 0.156971590 0.661196000
0.555695970 0.487919070 0.105648850
0.589364790 0.577943680 0.437998000
0.827653640 0.694607830 0.251358150
0.841815250 0.717200930 0.585010570
0.656106420 0.734786630 0.107440830
0.649939450 0.829641610 0.410860540
0.891064130 0.943530910 0.281502810
0.887371280 0.978802750 0.593844820
0.986602610 0.833538930 0.182795780
0.938150270 0.827518360 0.485937310
0.728270720 0.908455760 0.191562940
0.694906280 0.905671360 0.519234420
0.777716460 0.620943750 0.359706640
0.667209410 0.561352350 0.639923110
0.521682060 0.680364360 0.334146090
0.440979530 0.577222110 0.674696700
0.575584900 0.359531490 0.682139440
0.532745500 0.250911330 0.575651960
0.797472160 0.769357390 0.696934960
0.119577470 0.373269810 0.676222250
0.190582630 0.646040460 0.639637770
0.104652680 0.110983990 0.107381350
0.201225720 0.296739470 0.072660760
0.097440880 0.611023150 0.109676310
0.211539670 0.787049620 0.070979410
0.593857410 0.082854770 0.108158660
0.690600870 0.262987780 0.071701630
0.594127720 0.582557070 0.108430670
0.696089580 0.760721840 0.071024940
0.613743190 0.220511800 0.553891660
0.081497100 0.010199920 0.621958480
0.736815200 0.846507190 0.690394070
0.152762210 0.279074570 0.679529680
0.146126910 0.599474090 0.671546060
0.441141480 0.623712280 0.731288960
0.566168880 0.499880610 0.671552620
0.510836140 0.602044980 0.763442440
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)
0.12965258 0.12697053 0.38593524
0.37532173 0.12086908 0.30707098
0.30081990 0.08812045 0.60948680
0.10203179 0.39441400 0.14959573
0.09502763 0.37886810 0.46248663
0.35307105 0.36775600 0.22854892
0.34660350 0.34156266 0.53595690
0.13045789 0.62809499 0.38189337
0.38121457 0.62116498 0.30658149
0.33871895 0.58752521 0.61826119
0.11511845 0.89292868 0.14650274
0.08988974 0.87290021 0.46348337
0.36122248 0.86865973 0.22841426
0.34794008 0.83928174 0.53957593
0.62639787 0.17010594 0.38664917
0.87106871 0.09581886 0.30812061
0.81539242 0.12254367 0.61719115
0.59826837 0.36591631 0.14845779
0.60162143 0.42159573 0.46090499
0.84850408 0.34446429 0.22940662
0.84164841 0.35386349 0.53629320
0.63377657 0.67573177 0.38506517
0.87746616 0.60153564 0.30499467
0.80867796 0.64966149 0.64867008
0.60557496 0.86644192 0.14752018
0.59164162 0.92178794 0.46314546
0.85860167 0.84721591 0.22635501
0.84329906 0.85524665 0.54472281
0.96362693 0.38801022 0.65217494
0.54351494 0.21987821 0.64531358
0.07307441 0.01412734 0.10327287
0.08298898 0.02764606 0.43840917
0.30296060 0.23966730 0.26833521
0.28973716 0.18572977 0.55264784
0.15590430 0.26758658 0.10752206
0.15767404 0.27548019 0.41491021
0.41966062 0.48848671 0.26781263
0.36257246 0.43382929 0.59396101
0.46667237 0.30783342 0.18401254
0.44993159 0.37384403 0.48058183
0.22420563 0.43441735 0.19432754
0.20161008 0.40744841 0.51287980
0.26883017 0.06916779 0.35622096
0.15296557 0.06518169 0.64029973
0.01550372 0.14360875 0.33605302
0.89895724 0.22971658 0.65897506
0.05227879 0.51924592 0.10963608
0.07239020 0.52600187 0.43119367
0.30981348 0.74106649 0.26815875
0.38344261 0.68962370 0.56610309
0.16729247 0.76152789 0.10658060
0.14553546 0.77720018 0.41205174
0.42324501 0.99115802 0.26822631
0.37815235 0.94699873 0.59121385
0.47809009 0.80831330 0.18552014
0.44133130 0.86915173 0.48356454
0.23501129 0.93389306 0.19209820
0.18873513 0.85975489 0.51972564
0.27857400 0.57628053 0.35834844
0.03022035 0.64121832 0.32691236
0.91269502 0.53588190 0.67956629
0.55946356 0.98672602 0.10444156
0.57704088 0.07917324 0.44142810
0.81892893 0.19382919 0.25641710
0.78550968 0.20319708 0.55699021
0.65199053 0.23573895 0.10820468
0.66030773 0.32360602 0.41013936
0.88057575 0.44380317 0.28348638
0.93053930 0.42664018 0.58567309
0.97661486 0.32823680 0.18582316
0.94795428 0.32541023 0.48705353
0.71776382 0.40422647 0.19447726
0.70809282 0.43508497 0.51453909
0.76030075 0.09641865 0.35975699
0.66692673 0.10245836 0.65005625
0.50975673 0.18487393 0.33785073
0.39391470 0.15697159 0.66119600
0.55569597 0.48791907 0.10564885
0.58936479 0.57794368 0.43799800
0.82765364 0.69460783 0.25135815
0.84181525 0.71720093 0.58501057
0.65610642 0.73478663 0.10744083
0.64993945 0.82964161 0.41086054
0.89106413 0.94353091 0.28150281
0.88737128 0.97880275 0.59384482
0.98660261 0.83353893 0.18279578
0.93815027 0.82751836 0.48593731
0.72827072 0.90845576 0.19156294
0.69490628 0.90567136 0.51923442
0.77771646 0.62094375 0.35970664
0.66720941 0.56135235 0.63992311
0.52168206 0.68036436 0.33414609
0.44097953 0.57722211 0.67469670
0.57558490 0.35953149 0.68213944
0.53274550 0.25091133 0.57565196
0.79747216 0.76935739 0.69693496
0.11957747 0.37326981 0.67622225
0.19058263 0.64604046 0.63963777
0.10465268 0.11098399 0.10738135
0.20122572 0.29673947 0.07266076
0.09744088 0.61102315 0.10967631
0.21153967 0.78704962 0.07097941
0.59385741 0.08285477 0.10815866
0.69060087 0.26298778 0.07170163
0.59412772 0.58255707 0.10843067
0.69608958 0.76072184 0.07102494
0.61374319 0.22051180 0.55389166
0.08149710 0.01019992 0.62195848
0.73681520 0.84650719 0.69039407
0.15276221 0.27907457 0.67952968
0.14612691 0.59947409 0.67154606
0.44114148 0.62371228 0.73128896
0.56616888 0.49988061 0.67155262
0.51083614 0.60204498 0.76344244
position of ions in cartesian coordinates (Angst):
1.26337623 1.23724147 9.04156730
3.65725504 1.17778699 7.19396066
2.93128537 0.85867386 14.27886171
0.99423041 3.84329623 3.50468089
0.92597964 3.69181200 10.83498877
3.44043729 3.58353215 5.35437096
3.37741542 3.32829586 12.55622675
1.27122343 6.12035857 8.94687567
3.71467676 6.05283034 7.18249304
3.30058584 5.72503365 14.48442532
1.12175101 8.70098280 3.43221931
0.87591439 8.50581897 10.85834008
3.51986744 8.46449838 5.35121619
3.39043948 8.17822984 12.64101222
6.10382129 1.65756671 9.05829303
8.48797225 0.93368963 7.21855105
7.94544467 1.19410473 14.45935676
5.82971844 3.56560562 3.47802160
5.86239173 4.10816370 10.79793462
8.26809528 3.35657027 5.37446488
8.20129143 3.44815908 12.56410548
6.17572171 6.58454660 9.02118358
8.55031105 5.86155577 7.14531753
7.88001682 6.33050945 15.19683506
5.90091619 8.44288733 3.45605557
5.76514527 8.98219666 10.85042363
8.36648943 8.25554294 5.30297274
8.21737590 8.33379704 12.76159168
9.38988917 3.78089575 15.27894580
5.29618350 2.14256364 15.11820005
0.71206043 0.13766132 2.41944375
0.80867118 0.26939206 10.27090974
2.95214503 2.33539486 6.28647143
2.82329160 1.80981031 12.94725675
1.51918139 2.60744926 2.51899241
1.53642630 2.68436713 9.72038363
4.08930737 4.75997082 6.27422860
3.53302207 4.22737143 13.91512847
4.54740491 2.99962735 4.31098690
4.38427739 3.64285586 11.25891733
2.18473140 4.23310167 4.55264342
1.96455313 3.97030769 12.01558383
2.61956720 0.67399308 8.34543066
1.49054546 0.63515125 15.00073718
0.15107321 1.39936961 7.87294262
8.75972701 2.23843186 15.43825683
0.50942126 5.05969840 2.56851900
0.70539327 5.12553054 10.10186732
3.01892169 7.22118902 6.28233738
3.73638749 6.71991401 13.26248204
1.63015136 7.42057145 2.49693619
1.41814409 7.57328726 9.65341631
4.12423482 9.65816092 6.28392016
3.68483751 9.22785866 13.85076889
4.65866283 7.87646346 4.34630647
4.30047341 8.46929259 11.32879530
2.29002521 9.10015282 4.50041516
1.83909550 8.37772677 12.17596598
2.71451420 5.61546189 8.39527258
0.29447676 6.24823650 7.65879816
8.89359234 5.22180472 15.92066158
5.45159196 9.61497409 2.44682345
5.62287099 0.77148939 10.34163627
7.97990555 1.88873365 6.00725777
7.65425769 1.98001737 13.04898840
6.35320436 2.29711577 2.53498462
6.43424982 3.15332061 9.60861368
8.58061189 4.32456011 6.64142819
9.06747271 4.15731844 13.72096174
9.51644771 3.19844441 4.35340553
9.23716985 3.17090141 11.41053424
6.99412035 3.93891208 4.55615101
6.89988303 4.23960717 12.05445715
7.40861380 0.93953418 8.42827164
6.49874747 0.99838705 15.22930981
4.96723270 1.80147073 7.91505879
3.83843089 1.52958140 15.49028831
5.41487935 4.75443955 2.47510745
5.74295911 5.63166816 10.26127698
8.06492192 6.76848097 5.88873830
8.20291718 6.98863537 13.70544043
6.39331091 7.15999605 2.51708938
6.33321798 8.08429333 9.62550926
8.68281402 9.19406712 6.59495775
8.64682971 9.53776721 13.91240641
9.61377154 8.12227007 4.28248104
9.14163644 8.06360371 11.38438380
7.09650294 8.85228363 4.48787526
6.77138916 8.82515155 12.16445784
7.57831806 6.05067460 8.42709206
6.50150200 5.46999693 14.99191385
5.08343693 6.62968804 7.82826767
4.29704565 5.62463695 15.80657838
5.60868345 3.50338989 15.98094452
5.19124263 2.44496029 13.48618991
7.77082392 7.49686460 16.32756922
1.16520113 3.63726047 15.84231848
1.85709813 6.29522498 14.98522899
1.01976920 1.08146351 2.51569591
1.96080781 2.89152435 1.70227303
0.94949512 5.95400510 2.56946149
2.06131024 7.66926335 1.66288290
5.78673664 0.80736339 2.53390648
6.72943587 2.56263708 1.67980284
5.78937062 5.67662251 2.54027904
6.78291962 7.41271704 1.66394957
5.98051004 2.14873754 12.97639657
0.79413382 0.09939128 14.57104424
7.17976309 8.24863694 16.17433135
1.48856386 2.71939191 15.91980389
1.42390737 5.84146736 15.73276620
4.29862375 6.07765204 17.13240374
5.51693074 4.87099663 15.73291988
4.97775082 5.86651894 17.88568518
--------------------------------------------------------------------------------------------------------
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 434982. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 11806. 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 1342
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 : 2895
total energy-change (2. order) : 0.4201154E+04 (-0.2353515E+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 = 49547.38227647
-Hartree energ DENC = -79362.29047496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.51156996
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.02843481
eigenvalues EBANDS = -1959.59903994
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4201.15369931 eV
energy without entropy = 4201.12526450 energy(sigma->0) = 4201.14422104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3324
total energy-change (2. order) :-0.4611061E+04 (-0.4524940E+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 = 49547.38227647
-Hartree energ DENC = -79362.29047496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.51156996
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.00883447
eigenvalues EBANDS = -6570.64021452
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.90707562 eV
energy without entropy = -409.91591008 energy(sigma->0) = -409.91002044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3117
total energy-change (2. order) :-0.5122943E+03 (-0.5100291E+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 = 49547.38227647
-Hartree energ DENC = -79362.29047496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.51156996
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.12037104
eigenvalues EBANDS = -7083.04602081
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -922.20134533 eV
energy without entropy = -922.32171637 energy(sigma->0) = -922.24146901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3162
total energy-change (2. order) :-0.1230698E+02 (-0.1226564E+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 = 49547.38227647
-Hartree energ DENC = -79362.29047496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.51156996
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.13069664
eigenvalues EBANDS = -7095.36332675
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -934.50832567 eV
energy without entropy = -934.63902231 energy(sigma->0) = -934.55189122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3162
total energy-change (2. order) :-0.3831077E+00 (-0.3826021E+00)
number of electron 551.9999829 magnetization
augmentation part 51.7592097 magnetization
Broyden mixing:
rms(total) = 0.80088E+01 rms(broyden)= 0.80032E+01
rms(prec ) = 0.83157E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49547.38227647
-Hartree energ DENC = -79362.29047496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.51156996
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.13000980
eigenvalues EBANDS = -7095.74574760
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -934.89143336 eV
energy without entropy = -935.02144316 energy(sigma->0) = -934.93476996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3045
total energy-change (2. order) : 0.1047770E+03 (-0.4554911E+02)
number of electron 551.9999864 magnetization
augmentation part 42.3328540 magnetization
Broyden mixing:
rms(total) = 0.36925E+01 rms(broyden)= 0.36902E+01
rms(prec ) = 0.37247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1352
1.1352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49547.38227647
-Hartree energ DENC = -80638.40016451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.52655951
PAW double counting = 45243.95377921 -44865.30942091
entropy T*S EENTRO = 0.06360513
eigenvalues EBANDS = -5773.33374436
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -830.11447751 eV
energy without entropy = -830.17808264 energy(sigma->0) = -830.13567922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3459
total energy-change (2. order) : 0.4140706E+00 (-0.1425311E+01)
number of electron 551.9999867 magnetization
augmentation part 41.6773086 magnetization
Broyden mixing:
rms(total) = 0.14543E+01 rms(broyden)= 0.14540E+01
rms(prec ) = 0.14818E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
1.2523 1.3280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49547.38227647
-Hartree energ DENC = -80843.61997808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.35511772
PAW double counting = 64320.97735217 -63941.92316638
entropy T*S EENTRO = 0.06957718
eigenvalues EBANDS = -5578.94421791
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.70040689 eV
energy without entropy = -829.76998407 energy(sigma->0) = -829.72359928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3198
total energy-change (2. order) : 0.2735033E+00 (-0.1778618E+00)
number of electron 551.9999865 magnetization
augmentation part 41.8881637 magnetization
Broyden mixing:
rms(total) = 0.57856E+00 rms(broyden)= 0.57846E+00
rms(prec ) = 0.59634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4988
1.0809 1.0809 2.3345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49547.38227647
-Hartree energ DENC = -80944.40764391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1805.30626973
PAW double counting = 74536.57952111 -74157.55020744
entropy T*S EENTRO = 0.05911706
eigenvalues EBANDS = -5481.79886849
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.42690354 eV
energy without entropy = -829.48602060 energy(sigma->0) = -829.44660923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) : 0.3004341E-01 (-0.9672149E-01)
number of electron 551.9999864 magnetization
augmentation part 41.8070518 magnetization
Broyden mixing:
rms(total) = 0.13966E+00 rms(broyden)= 0.13934E+00
rms(prec ) = 0.15328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3857
2.5038 1.1227 1.1227 0.7935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49547.38227647
-Hartree energ DENC = -81045.36435492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.34805611
PAW double counting = 81115.36226214 -80736.84384549
entropy T*S EENTRO = 0.05579784
eigenvalues EBANDS = -5385.33968422
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.39686013 eV
energy without entropy = -829.45265797 energy(sigma->0) = -829.41545941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3270
total energy-change (2. order) : 0.4429436E-03 (-0.4209986E-01)
number of electron 551.9999867 magnetization
augmentation part 41.7792192 magnetization
Broyden mixing:
rms(total) = 0.11705E+00 rms(broyden)= 0.11669E+00
rms(prec ) = 0.12884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2317
2.5390 1.1480 1.1480 0.6618 0.6618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49547.38227647
-Hartree energ DENC = -81072.65055786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.25789600
PAW double counting = 81670.46429942 -81291.95097217
entropy T*S EENTRO = 0.06104795
eigenvalues EBANDS = -5358.96303894
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.39641719 eV
energy without entropy = -829.45746514 energy(sigma->0) = -829.41676650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3459
total energy-change (2. order) : 0.1714850E-01 (-0.1353706E-01)
number of electron 551.9999866 magnetization
augmentation part 41.7775977 magnetization
Broyden mixing:
rms(total) = 0.86691E-01 rms(broyden)= 0.86439E-01
rms(prec ) = 0.98974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1119
2.5390 1.2729 1.0759 0.6068 0.6068 0.5699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49547.38227647
-Hartree energ DENC = -81081.70463009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.40303707
PAW double counting = 81590.91346906 -81212.36671154
entropy T*S EENTRO = 0.07558469
eigenvalues EBANDS = -5350.08492630
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.37926869 eV
energy without entropy = -829.45485337 energy(sigma->0) = -829.40446358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) : 0.5005686E-02 (-0.8081084E-02)
number of electron 551.9999865 magnetization
augmentation part 41.7767939 magnetization
Broyden mixing:
rms(total) = 0.56129E-01 rms(broyden)= 0.55868E-01
rms(prec ) = 0.63384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0869
2.5570 1.5638 0.9830 0.8369 0.6464 0.6464 0.3743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49547.38227647
-Hartree energ DENC = -81087.63658871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.44551934
PAW double counting = 81463.08611985 -81084.51213153
entropy T*S EENTRO = 0.07703692
eigenvalues EBANDS = -5344.21912728
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.37426300 eV
energy without entropy = -829.45129992 energy(sigma->0) = -829.39994197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3063
total energy-change (2. order) : 0.6743216E-04 (-0.1494624E-02)
number of electron 551.9999865 magnetization
augmentation part 41.7783338 magnetization
Broyden mixing:
rms(total) = 0.32510E-01 rms(broyden)= 0.32464E-01
rms(prec ) = 0.40431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0981
2.5547 1.8915 0.9744 0.9744 0.7586 0.7586 0.4364 0.4364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49547.38227647
-Hartree energ DENC = -81098.12764378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.56143152
PAW double counting = 81224.83604015 -80846.20520631
entropy T*S EENTRO = 0.07982571
eigenvalues EBANDS = -5333.90355127
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.37419557 eV
energy without entropy = -829.45402128 energy(sigma->0) = -829.40080414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3495
total energy-change (2. order) :-0.2863715E-03 (-0.1197497E-02)
number of electron 551.9999865 magnetization
augmentation part 41.7785638 magnetization
Broyden mixing:
rms(total) = 0.26721E-01 rms(broyden)= 0.26626E-01
rms(prec ) = 0.34318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1094
2.5368 2.3353 1.0546 1.0546 0.8017 0.8017 0.5007 0.5007 0.3983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49547.38227647
-Hartree energ DENC = -81107.86740434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.63494304
PAW double counting = 81046.67840736 -80668.00505659
entropy T*S EENTRO = 0.08371802
eigenvalues EBANDS = -5324.28399786
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.37448194 eV
energy without entropy = -829.45819996 energy(sigma->0) = -829.40238795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3324
total energy-change (2. order) :-0.2071941E-03 (-0.7000135E-03)
number of electron 551.9999865 magnetization
augmentation part 41.7794559 magnetization
Broyden mixing:
rms(total) = 0.13229E-01 rms(broyden)= 0.13147E-01
rms(prec ) = 0.20509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1389
2.7057 2.5268 1.1413 1.1413 0.9437 0.8245 0.8245 0.4489 0.4489 0.3832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49547.38227647
-Hartree energ DENC = -81117.50178717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.70431307
PAW double counting = 80917.24182888 -80538.53176169
entropy T*S EENTRO = 0.08839410
eigenvalues EBANDS = -5314.76058473
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.37468913 eV
energy without entropy = -829.46308323 energy(sigma->0) = -829.40415383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3405
total energy-change (2. order) :-0.1868559E-02 (-0.5017188E-03)
number of electron 551.9999864 magnetization
augmentation part 41.7799955 magnetization
Broyden mixing:
rms(total) = 0.25399E-01 rms(broyden)= 0.25275E-01
rms(prec ) = 0.31082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0458
2.6922 2.5304 1.1459 1.1459 0.9195 0.8412 0.8412 0.4500 0.4500 0.3883
0.0997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49547.38227647
-Hartree energ DENC = -81126.41708424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.75021788
PAW double counting = 80877.46808746 -80498.73787412
entropy T*S EENTRO = 0.09467623
eigenvalues EBANDS = -5305.91948931
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.37655769 eV
energy without entropy = -829.47123392 energy(sigma->0) = -829.40811644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3279
total energy-change (2. order) : 0.5359622E-04 (-0.3078193E-03)
number of electron 551.9999865 magnetization
augmentation part 41.7797350 magnetization
Broyden mixing:
rms(total) = 0.11001E-01 rms(broyden)= 0.10862E-01
rms(prec ) = 0.16625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0500
2.7603 2.5509 1.1702 1.1702 0.9122 0.9122 0.8758 0.4932 0.4932 0.4470
0.4470 0.3673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49547.38227647
-Hartree energ DENC = -81128.09872643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.75922591
PAW double counting = 80894.66376901 -80515.93445680
entropy T*S EENTRO = 0.09695219
eigenvalues EBANDS = -5304.24817639
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.37650410 eV
energy without entropy = -829.47345629 energy(sigma->0) = -829.40882149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3918
total energy-change (2. order) :-0.9013378E-03 (-0.1337992E-03)
number of electron 551.9999865 magnetization
augmentation part 41.7802890 magnetization
Broyden mixing:
rms(total) = 0.11694E-01 rms(broyden)= 0.11654E-01
rms(prec ) = 0.17407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9775
2.7579 2.5490 1.1718 1.1718 0.9125 0.9125 0.8848 0.5114 0.5114 0.4453
0.4453 0.3693 0.0646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49547.38227647
-Hartree energ DENC = -81133.55882764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.78078442
PAW double counting = 80911.96484841 -80533.23286817
entropy T*S EENTRO = 0.10370650
eigenvalues EBANDS = -5298.81995737
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.37740543 eV
energy without entropy = -829.48111193 energy(sigma->0) = -829.41197427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------