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bandstructure problem
Date: 2015/03/11 14:24
Name: Mosahar   <mosahar_bagheri@yahoo.com>

Hi
I have modified Cdia.dat file to calculate bandstructure of boron nitiride nanotube.
calculation normally finished but when I plot the result using gnuplot, I get vertical lines instead of band strucrure. I wonder what is wrong?
My input is as follows:
#
# File Name
#

System.CurrrentDirectory ./ # default=./
System.Name BN100band
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (0-2)

#
# Definition of Atomic Species
#

Species.Number 3
<Definition.of.Atomic.Species
H H7.0-s2p1 H_PBE13
N N7.0-s2p2d1 N_PBE13
B B7.0-s2p2d1 B_PBE13
Definition.of.Atomic.Species>

#
# Atoms
#

Atoms.Number 140
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 N -5.6014 -1.40354 -3.87144 2.5 2.5
2 B -4.91267 -2.47983 -3.18411 1.5 1.5
3 N -3.45267 -2.50162 -3.22046 2.5 2.5
4 B -2.73199 -1.36118 -3.77472 1.5 1.5
5 N -3.4575 -0.13152 -4.07387 2.5 2.5
6 B -4.91731 -0.1324 -4.01853 1.5 1.5
7 N -5.60385 1.14439 -3.95586 2.5 2.5
8 B -4.92007 2.25133 -3.31310 1.5 1.5
9 N -3.46035 2.28153 -3.35240 2.5 2.5
10 B -2.73547 1.11505 -3.84363 1.5 1.5
11 N -5.60688 3.24086 -2.50501 2.5 2.5
12 B -4.91963 3.78147 -1.34741 1.5 1.5
13 N -3.4597 3.83516 -1.36924 2.5 2.5
14 B -2.73661 3.16419 -2.44415 1.5 1.5
15 N -5.60423 4.12383 -0.11467 2.5 2.5
16 B -4.91587 3.87544 1.13827 1.5 1.5
17 N -3.456 3.92574 1.14769 2.5 2.5
18 B -2.73422 4.01722 -0.11684 1.5 1.5
19 N -5.59912 3.42606 2.33790 2.5 2.5
20 B -4.91456 2.46972 3.18854 1.5 1.5
21 N -3.4545 2.49503 3.22240 2.5 2.5
22 B -2.73149 3.31932 2.26001 1.5 1.5
23 N -5.60057 1.39493 3.88159 2.5 2.5
24 B -4.91496 0.12395 4.02282 1.5 1.5
25 N -3.45516 0.12511 4.07587 2.5 2.5
26 B -2.73173 1.35596 3.77661 1.5 1.5
27 N -5.60067 -1.15318 3.95529 2.5 2.5
28 B -4.91589 -2.25839 3.31032 1.5 1.5
29 N -3.45599 -2.28711 3.35022 2.5 2.5
30 B -2.73207 -1.12033 3.84286 1.5 1.5
31 N -5.60172 -3.24813 2.50123 2.5 2.5
32 B -4.9136 -3.79293 1.34599 1.5 1.5
33 N -3.45341 -3.84132 1.36747 2.5 2.5
34 B -2.73121 -3.16872 2.44185 1.5 1.5
35 N -5.59743 -4.1449 0.11500 2.5 2.5
36 B -4.91014 -3.89209 -1.13836 1.5 1.5
37 N -3.44994 -3.93757 -1.14904 2.5 2.5
38 B -2.72776 -4.02485 0.11547 1.5 1.5
39 N -1.2755 -1.38063 -3.83622 2.5 2.5
40 B -0.55329 -0.12572 -4.01353 1.5 1.5
41 N -1.27885 1.13488 -3.90495 2.5 2.5
42 B -0.55556 2.25235 -3.30779 1.5 1.5
43 N -1.27973 3.2144 -2.48429 2.5 2.5
44 B -0.55385 3.77907 -1.35165 1.5 1.5
45 N -1.27723 4.08055 -0.12105 2.5 2.5
46 B -0.55109 3.85756 1.12477 1.5 1.5
47 N -1.27463 3.36478 2.29188 2.5 2.5
48 B -0.55082 2.45531 3.17270 1.5 1.5
49 N -1.27536 1.37733 3.83658 2.5 2.5
50 B -0.55138 0.12323 4.01248 1.5 1.5
51 N -1.27538 -1.1383 3.90350 2.5 2.5
52 B -0.55069 -2.25473 3.30584 1.5 1.5
53 N -1.27415 -3.21745 2.48229 2.5 2.5
54 B -0.54751 -3.78184 1.34993 1.5 1.5
55 N -1.27081 -4.0846 0.11963 2.5 2.5
56 B -0.54547 -3.86147 -1.12651 1.5 1.5
57 N -1.27074 -3.36947 -2.29308 2.5 2.5
58 B -2.72758 -3.32702 -2.26059 1.5 1.5
59 N -5.59458 -3.4418 -2.33716 2.5 2.5
60 B -0.54899 -2.45795 -3.17333 1.5 1.5
61 N 0.90708 -2.49193 -3.22054 2.5 2.5
62 B 1.62835 -1.35474 -3.78144 1.5 1.5
63 N 0.90235 -0.12511 -4.08092 2.5 2.5
64 B 1.62493 1.12145 -3.85179 1.5 1.5
65 N 0.90053 2.28734 -3.35787 2.5 2.5
66 B 1.62581 3.17046 -2.45133 1.5 1.5
67 N 0.90262 3.83873 -1.37449 2.5 2.5
68 B 1.62888 4.01602 -0.12159 1.5 1.5
69 N 0.90539 3.91776 1.14138 2.5 2.5
70 B 1.62916 3.31419 2.25602 1.5 1.5
71 N 0.9052 2.49169 3.21958 2.5 2.5
72 B 1.62867 1.35545 3.77970 1.5 1.5
73 N 0.9044 0.12468 4.07895 2.5 2.5
74 B 1.6286 -1.12090 3.84934 1.5 1.5
75 N 0.90568 -2.28798 3.35582 2.5 2.5
76 B 1.63175 -3.16990 2.44878 1.5 1.5
77 N 0.90916 -3.83967 1.37250 2.5 2.5
78 B 1.63521 -4.01647 0.11936 1.5 1.5
79 N 0.91115 -3.92035 -1.14355 2.5 2.5
80 N 3.08423 -1.37245 -3.83708 2.5 2.5
81 B 3.80843 -0.11981 -4.00771 1.5 1.5
82 N 3.08101 1.13859 -3.90771 2.5 2.5
83 B 3.80774 2.24839 -3.30413 1.5 1.5
84 N 3.0824 3.21385 -2.48791 2.5 2.5
85 B 3.81035 3.76426 -1.35191 1.5 1.5
86 N 3.08562 4.06956 -0.12482 2.5 2.5
87 B 3.81253 3.83147 1.11569 1.5 1.5
88 N 3.08569 3.35349 2.28454 2.5 2.5
89 B 3.81125 2.44392 3.16175 1.5 1.5
90 N 3.08469 1.37508 3.83450 2.5 2.5
91 B 3.81075 0.12325 4.00381 1.5 1.5
92 N 3.08467 -1.13588 3.90437 2.5 2.5
93 B 3.81267 -2.24465 3.30064 1.5 1.5
94 N 3.08834 -3.21076 2.48446 2.5 2.5
95 B 3.81659 -3.75996 1.34822 1.5 1.5
96 N 3.09194 -4.06733 0.12176 2.5 2.5
97 B 1.63293 -3.31425 -2.25812 1.5 1.5
98 N 3.0894 -3.35141 -2.28784 2.5 2.5
99 B 3.81765 -3.82787 -1.11923 1.5 1.5
100 B 3.81288 -2.44033 -3.16517 1.5 1.5
101 N 5.27374 -2.47325 -3.21333 2.5 2.5
102 B 5.99652 -1.35449 -3.80591 1.5 1.5
103 N 5.26897 -0.11996 -4.07358 2.5 2.5
104 B 5.99402 1.12934 -3.87683 1.5 1.5
105 N 5.2691 2.28004 -3.35223 2.5 2.5
106 B 5.99563 3.1813 -2.46671 1.5 1.5
107 N 5.27142 3.81867 -1.3738 2.5 2.5
108 B 5.9989 4.0178 -0.12665 1.5 1.5
109 N 5.27411 3.87845 1.12998 2.5 2.5
110 B 5.99901 3.31565 2.26217 1.5 1.5
111 N 5.27208 2.47869 3.20852 2.5 2.5
112 B 5.99707 1.36003 3.79834 1.5 1.5
113 N 5.27144 0.12495 4.06781 2.5 2.5
114 B 5.99812 -1.12329 3.87145 1.5 1.5
115 N 5.27402 -2.27512 3.3487 2.5 2.5
116 B 6.00139 -3.17541 2.4628 1.5 1.5
117 N 5.27767 -3.81188 1.36922 2.5 2.5
118 B 6.00493 -4.00986 0.1218 1.5 1.5
119 N 5.27923 -3.87191 -1.13439 2.5 2.5
120 B 6.00268 -3.309 -2.26756 1.5 1.5
121 H -6.61687 -1.37158 -3.77562 0.5 0.5
122 H -6.6194 1.11532 -3.85945 0.5 0.5
123 H -6.62191 3.15786 -2.44016 0.5 0.5
124 H -6.61909 4.01595 -0.10873 0.5 0.5
125 H -6.61476 3.34299 2.28102 0.5 0.5
126 H -6.61618 1.36169 3.78715 0.5 0.5
127 H -6.61609 -1.1237 3.85741 0.5 0.5
128 H -6.61716 -3.16878 2.43815 0.5 0.5
129 H -6.61269 -4.04001 0.10946 0.5 0.5
130 H -6.6106 -3.36242 -2.28131 0.5 0.5
131 H 7.18922 -1.3993 -3.93468 0.5 0.5
132 H 7.1868 1.16888 -4.0066 0.5 0.5
133 H 7.18885 3.28339 -2.54842 0.5 0.5
134 H 7.19205 4.1508 -0.13109 0.5 0.5
135 H 7.19257 3.4214 2.33509 0.5 0.5
136 H 7.19014 1.4059 3.92296 0.5 0.5
137 H 7.19099 -1.16078 4.00016 0.5 0.5
138 H 7.19469 -3.27767 2.54528 0.5 0.5
139 H 7.19827 -4.14074 0.12559 0.5 0.5
140 H 7.1964 -3.41363 -2.34166 0.5 0.5
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
24.286764 0.000000 0.000000
0.000000 17.843337 0.000000
0.000000 0.000000 17.843337
Atoms.UnitVectors>

#
# SCF or Electronic System
#

scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 180.0 # default=150 (Ry)
scf.maxIter 100 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.Kgrid 4 4 4 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.30 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.700 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 5 # default=6
scf.criterion 1.0e-8 # default=1.0e-6 (Hartree)

#
# MD or Geometry Optimization
#

MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH
MD.maxIter 1 # default=1
MD.TimeStep 1 # default=0.5 (fs)
MD.Opt.criterion 1.0e-5 # default=1.0e-4 (Hartree/bohr)

#
# Band dispersion
#

Band.dispersion on # on|off, default=off
<Band.KPath.UnitCell
3.86 0.00 0.00
0.00 4.61 0.00
0.00 0.00 4.61
Band.KPath.UnitCell>
# if <Band.KPath.UnitCell does not exist,
# the reciprical lattice vector is employed.
Band.Nkpath 5
<Band.kpath
7 0.0 0.0 0.0 0.0 2.3 0.0 g X
7 0.0 2.3 0.0 1.93 2.3 0.0 X M
7 1.93 2.3 0.0 0.0 0.0 0.0 M g
7 0.0 0.0 0.0 1.93 2.3 2.3 g R
7 1.93 2.3 2.3 0.0 2.3 0.0 R X
Band.kpath>

#
# MO output
#

MO.fileout off # on|off
num.HOMOs 1 # default=2
num.LUMOs 1 # default=2
MO.Nkpoint 2 # default=1
<MO.kpoint
0.0 0.0 0.0
0.0 0.0 0.2
MO.kpoint>

#
# DOS and PDOS
#

Dos.fileout on # on|off, default=off
Dos.Erange -25.0 20.0 # default = -20 20
Dos.Kgrid 4 4 4 # default = Kgrid1 Kgrid2 Kgrid3

Thank you in advance
メンテ
Page: [1]

Re: bandstructure problem ( No.1 )
Date: 2015/03/11 14:36
Name: Mosahar  <mosahar_bagheri@yahoo.com>

Sorry, I get horizental lines.
メンテ
Re: bandstructure problem ( No.2 )
Date: 2015/03/11 16:26
Name: Seungjin

I think your Band.KPath.Unitcell has to be

<Band.KPath.UnitCell
24.286764 0.000000 0.000000
0.000000 17.843337 0.000000
0.000000 0.000000 17.843337
Band.KPath.UnitCell>

and Band.kpath has to represeted in fractional coordinate, something like
7 0.0 0.0 0.0 0.0 0.5 0.0 g X
メンテ
Re: bandstructure problem ( No.3 )
Date: 2015/03/11 18:52
Name: Artem Pulkin  <artem.pulkin@epfl.ch>

Hi,

As far as I understood you have vacuum in y and z directions. There is no dispersion there. Also, 7 points per path segment is way too small. Try

<Band.kpath
100 -0.5 0 0 0.5 0 0 X X
Band.kpath>

Artem
メンテ
Re: bandstructure problem ( No.4 )
Date: 2015/03/12 07:13
Name: Mosahar  <mosahar_bagheri@yahoo.com>

Hi,
I applied both suggestions but result is the same. Infact, I used supercell proposed by the code.
any help?
メンテ
Re: bandstructure problem ( No.5 )
Date: 2015/03/12 18:40
Name: Artem Pulkin  <artem.pulkin@epfl.ch>

Ok, I plotted your input file and I see that you have a hydrogenated nanotube particle. The horizontal lines indeed is your band structure: there should be no dispersion at all. In other words you have energy levels corresponding to localized molecular states in your system. Therefore there is nothing wrong with OpenMX.

It is also pointless to have

scf.Kgrid 4 4 4

Instead, use a Gamma-point calculation for molecules = clusters (diagonalization should be faster ~64 times)

scf.Kgrid 1 1 1

But first you should really think about what results did you expect and why.
メンテ
Re: bandstructure problem ( No.6 )
Date: 2015/03/13 15:18
Name: Mosahar  <mosahar_bagheri@yahoo.com>

Hi
In fact, for warming up, I followed the following article:
X. Blase, A. Rubio, S.G. Louie, M. L. Cohen, Europhys. Lett. 28 (1994) 335.
In this paper, authors have presented a band structure for boron nitride nanotubes and I'm trying to get that structure using supercell approach but so far no success. Would you share your experience?
Thank you in advance
メンテ
Re: bandstructure problem ( No.7 )
Date: 2015/03/13 17:19
Name: T. Ozaki

Hi,

An isolated system does not have the band dispersion, but discretized eigenvalues.
Thus, your hydrogen terminated BN nanotube does not have the band dispersion as you obtained.

Regards,

TO
メンテ
Re: bandstructure problem ( No.8 )
Date: 2015/03/18 05:04
Name: Mosahar  <mosahar_bagheri@yahoo.com>

Hi,
Thank you dear professor Ozaki.
I have modified the input BNNT structure and removed hydrogens. When I run input file for geometry optimization, scf converges but after some progress in MD, total energy and maximum force begin oscillation:

***********************************************************
***********************************************************
History of geometry optimization
***********************************************************
***********************************************************

MD_iter SD_scaling |Maximum force| Maximum step Utot
(Hartree/Bohr) (Ang) (Hartree)

1 0.94486299 0.04056948 0.02028474 -522.97598501
2 0.94486299 0.02781796 0.01390898 -523.01951509
3 0.94486299 0.02645365 0.01322683 -523.03793728
4 0.94486299 0.02637596 0.01318798 -523.05219980
5 2.36215748 0.02649247 0.03175063 -523.06478235
6 2.36215748 0.02670056 0.01412933 -523.09213420
7 2.36215748 0.02687571 0.03175063 -523.10338575
8 2.36215748 0.02722117 0.03175063 -523.12833492
9 2.36215748 0.02749532 0.03175063 -523.15309442
10 2.36215748 0.02764184 0.03175063 -523.17773589
11 2.36215748 0.02763336 0.03175063 -523.20229615
12 2.36215748 0.02749699 0.03175063 -523.22682483
13 2.36215748 0.02725463 0.03175063 -523.25134856
14 2.36215748 0.02686756 0.03175063 -523.27577700
15 2.36215748 0.02635634 0.03175063 -523.30012601
16 2.36215748 0.02584265 0.03175063 -523.32469256
17 2.36215748 0.02519697 0.03175063 -523.34922229
18 2.36215748 0.02443732 0.03175063 -523.37378455
19 2.36215748 0.02366707 0.03175063 -523.39868542
20 2.36215748 0.02274703 0.03175063 -523.42358740
21 2.36215748 0.02169172 0.03175063 -523.44854263
22 2.36215748 0.02143571 0.03175063 -523.47406615
23 2.36215748 0.02161840 0.03175063 -523.50057814
24 2.36215748 0.02230131 0.03175063 -523.52856785
25 2.36215748 0.02297869 0.03175063 -523.55711710
26 2.36215748 0.02363848 0.03175063 -523.58582055
27 2.36215748 0.02418903 0.03175063 -523.61495216
28 2.36215748 0.02421663 0.03175063 -523.64352781
29 2.36215748 0.02393648 0.03175063 -523.67130122
30 2.36215748 0.02455878 0.03175063 -523.69815324
31 2.36215748 0.02631866 0.03175063 -523.72436075
32 2.36215748 0.02691485 0.03175063 -523.75030171
33 2.36215748 0.02706976 0.03175063 -523.77568533
34 2.36215748 0.02812129 0.03175063 -523.80018491
35 2.36215748 0.02977074 0.03175063 -523.82419170
36 2.36215748 0.03115271 0.03175063 -523.84812342
37 2.36215748 0.03205754 0.03175063 -523.87189799
38 2.36215748 0.03293699 0.03175063 -523.89521516
39 2.36215748 0.03563253 0.03175063 -523.91809065
40 2.36215748 0.03190626 0.03175063 -523.89356372
41 2.36215748 0.02978836 0.03175063 -523.86902549
42 2.36215748 0.02765527 0.03175063 -523.84634717
43 2.36215748 0.02474379 0.03175063 -523.82543705
44 2.36215748 0.02206598 0.03175063 -523.80547468
45 2.36215748 0.02164719 0.03175063 -523.78607450
46 2.36215748 0.02235303 0.03175063 -523.76721431
47 2.36215748 0.02307703 0.03175063 -523.74897024
48 2.36215748 0.02644688 0.03175063 -523.73102955
49 2.36215748 0.03162899 0.03175063 -523.71324594

I don't know what is wrong!
My input file is as follows:

#
# File Name
#

System.CurrrentDirectory ./ # default=./
System.Name BN100
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)

#
# Definition of Atomic Species
#

Species.Number 2
<Definition.of.Atomic.Species
N N7.0-s2p2d1 N_PBE13
B B7.0-s2p2d1 B_PBE13
Definition.of.Atomic.Species>

#
# Atoms
#

Atoms.Number 80
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 N 4.00948 0.000 -2.90448 2.5 2.5
2 B 4.00948 0.000 -4.35448 1.5 1.5
3 N 3.81324 1.239 -0.72724 2.5 2.5
4 B 3.81324 1.239 -2.17724 1.5 1.5
5 N 3.24374 2.35671 -2.90448 2.5 2.5
6 B 3.24374 2.35671 -4.35448 1.5 1.5
7 N 2.35671 3.24374 -0.72724 2.5 2.5
8 B 2.35671 3.24374 -2.17724 1.5 1.5
9 N 1.239 3.81324 -2.90448 2.5 2.5
10 B 1.239 3.81324 -4.35448 1.5 1.5
11 N 0.000 4.00948 -0.72724 2.5 2.5
12 B 0.000 4.00948 -2.17724 1.5 1.5
13 N -1.239 3.81324 -2.90448 2.5 2.5
14 B -1.239 3.81324 -4.35448 1.5 1.5
15 N -2.35671 3.24374 -0.72724 2.5 2.5
16 B -2.35671 3.24374 -2.17724 1.5 1.5
17 N -3.24374 2.35671 -2.90448 2.5 2.5
18 B -3.24374 2.35671 -4.35448 1.5 1.5
19 N -3.81324 1.239 -0.72724 2.5 2.5
20 B -3.81324 1.239 -2.17724 1.5 1.5
21 N -4.00948 0.000 -2.90448 2.5 2.5
22 B -4.00948 0.000 -4.35448 1.5 1.5
23 N -3.81324 -1.239 -0.72724 2.5 2.5
24 B -3.81324 -1.239 -2.17724 1.5 1.5
25 N -3.24374 -2.35671 -2.90448 2.5 2.5
26 B -3.24374 -2.35671 -4.35448 1.5 1.5
27 N -2.35671 -3.24374 -0.72724 2.5 2.5
28 B -2.35671 -3.24374 -2.17724 1.5 1.5
29 N -1.239 -3.81324 -2.90448 2.5 2.5
30 B -1.239 -3.81324 -4.35448 1.5 1.5
31 N 0.000 -4.00948 -0.72724 2.5 2.5
32 B 0.000 -4.00948 -2.17724 1.5 1.5
33 N 1.239 -3.81324 -2.90448 2.5 2.5
34 B 1.239 -3.81324 -4.35448 1.5 1.5
35 N 2.35671 -3.24374 -0.72724 2.5 2.5
36 B 2.35671 -3.24374 -2.17724 1.5 1.5
37 N 3.24374 -2.35671 -2.90448 2.5 2.5
38 B 3.24374 -2.35671 -4.35448 1.5 1.5
39 N 3.81324 -1.239 -0.72724 2.5 2.5
40 B 3.81324 -1.239 -2.17724 1.5 1.5
41 N 4.00948 0.000 1.45 2.5 2.5
42 B 4.00948 0.000 0.000 1.5 1.5
43 N 3.81324 1.239 3.62724 2.5 2.5
44 B 3.81324 1.239 2.17724 1.5 1.5
45 N 3.24374 2.35671 1.45 2.5 2.5
46 B 3.24374 2.35671 0.000 1.5 1.5
47 N 2.35671 3.24374 3.62724 2.5 2.5
48 B 2.35671 3.24374 2.17724 1.5 1.5
49 N 1.239 3.81324 1.45 2.5 2.5
50 B 1.239 3.81324 0.000 1.5 1.5
51 N 0.000 4.00948 3.62724 2.5 2.5
52 B 0.000 4.00948 2.17724 1.5 1.5
53 N -1.239 3.81324 1.45 2.5 2.5
54 B -1.239 3.81324 0.000 1.5 1.5
55 N -2.35671 3.24374 3.62724 2.5 2.5
56 B -2.35671 3.24374 2.17724 1.5 1.5
57 N -3.24374 2.35671 1.45 2.5 2.5
58 B -3.24374 2.35671 0.000 1.5 1.5
59 N -3.81324 1.239 3.62724 2.5 2.5
60 B -3.81324 1.239 2.17724 1.5 1.5
61 N -4.00948 0.000 1.45 2.5 2.5
62 B -4.00948 0.000 0.000 1.5 1.5
63 N -3.81324 -1.239 3.62724 2.5 2.5
64 B -3.81324 -1.239 2.17724 1.5 1.5
65 N -3.24374 -2.35671 1.45 2.5 2.5
66 B -3.24374 -2.35671 0.000 1.5 1.5
67 N -2.35671 -3.24374 3.62724 2.5 2.5
68 B -2.35671 -3.24374 2.17724 1.5 1.5
69 N -1.239 -3.81324 1.45 2.5 2.5
70 B -1.239 -3.81324 0.000 1.5 1.5
71 N 0.000 -4.00948 3.62724 2.5 2.5
72 B 0.000 -4.00948 2.17724 1.5 1.5
73 N 1.239 -3.81324 1.45 2.5 2.5
74 B 1.239 -3.81324 0.000 1.5 1.5
75 N 2.35671 -3.24374 3.62724 2.5 2.5
76 B 2.35671 -3.24374 2.17724 1.5 1.5
77 N 3.24374 -2.35671 1.45 2.5 2.5
78 B 3.24374 -2.35671 0.000 1.5 1.5
79 N 3.81324 -1.239 3.62724 2.5 2.5
80 B 3.81324 -1.239 2.17724 1.5 1.5
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
20.0 0.0 0.0
0.0 20.0 0.0
0.0 0.0 20.0
Atoms.UnitVectors>

#
# SCF or Electronic System
#

scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization off # On|Off
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 180.0 # default=150 (Ry)
scf.maxIter 200 # default=40
scf.EigenvalueSolver Band # Recursion|Cluster|Band
scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstegr
scf.Kgrid 3 3 3 # means 4x4x4
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.05 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.100 # default=0.40
scf.Mixing.History 30 # default=5
scf.Mixing.StartPulay 10 # default=6
scf.criterion 1.0e-8 # default=1.0e-6 (Hartree)

#
# MD or Geometry Optimization
#

MD.Type BFGS # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.Opt.DIIS.History 3 # default=4
MD.Opt.StartDIIS 6 # default=5
MD.Opt.EveryDIIS 10000 # default=10
MD.maxIter 200 # default=1xsx
MD.TimeStep 1.0 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)



メンテ
Re: bandstructure problem ( No.9 )
Date: 2015/03/18 19:57
Name: Artem Pulkin  <artem.pulkin@epfl.ch>

From my experience, BFGS optimization performs poorly in OpenMX (I used it for spin-resolved calculations, though). Steepest descent is often an option but it needs a lot more iterations to converge. As far as I know there is also a keyword in OpenMX to combine BFGS and SD, see documentation.

Also scf.energycutoff 180.0 is way too small for geometry optimization in localized basis set codes. It should not affect convergence, though (you will just get a wrong structure/energy).
メンテ
Re: bandstructure problem ( No.10 )
Date: 2015/03/18 23:18
Name: Mosahar  <mosahar_bagheri@yahoo.com>

Hi,
Dear Artem thank you for tips. When hydrogens are added, this setup works perfect but when hydrogens are removed (existence of dangling bonds) oscillations occure.

Best regards
メンテ
Re: bandstructure problem ( No.11 )
Date: 2015/03/25 20:59
Name: Mosahar  <mosahar_bagheri@yahoo.com>

Hi,
Thank you all for helpful comments. I finally solved the problem.
Mosahar
メンテ

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