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Segmentation fault (core dumped)
Date: 2022/02/17 19:30
Name: Vipin Kumar

Dear Openmx Developers/Users,

I am trying to calculate the electronic properties of Ni(OH)2. Following is the input file:

#
# This was generated by OpenMX Viewer
DATA.PATH /home/msrc/OPEN/openmx3.9/DFT_DATA19
System.CurrrentDirectory ./
System.Name NiOH2-3x3
level.of.stdout 1
level.of.fileout 1

Species.Number 3
<Definition.of.Atomic.Species
H H6.0-s2p1 H_PBE19
O O6.0-s2p2d1 O_PBE19
Ni Ni6.0H-s3p2d1 Ni_PBE19H
Definition.of.Atomic.Species>

Atoms.Number 45
Atoms.SpeciesAndCoordinates.Unit FRAC
<Atoms.SpeciesAndCoordinates
1 Ni 0.0000000 0.0000000 0.0000000 9.0 9.0
2 H 0.2222222 0.1111111 0.5733480 0.5 0.5
3 H 0.1111111 0.2222222 0.4266520 0.5 0.5
4 O 0.2222222 0.1111111 0.7813790 3.0 3.0
5 O 0.1111111 0.2222222 0.2186210 3.0 3.0
6 Ni 1.0000000 0.3333333 0.0000000 9.0 9.0
7 H 0.2222222 0.4444444 0.5733480 0.5 0.5
8 H 0.1111111 0.5555556 0.4266520 0.5 0.5
9 O 0.2222222 0.4444444 0.7813790 3.0 3.0
10 O 0.1111111 0.5555556 0.2186210 3.0 3.0
11 Ni 1.0000000 0.6666667 0.0000000 9.0 9.0
12 H 0.2222222 0.7777778 0.5733480 0.5 0.5
13 H 0.1111111 0.8888889 0.4266520 0.5 0.5
14 O 0.2222222 0.7777778 0.7813790 3.0 3.0
15 O 0.1111111 0.8888889 0.2186210 3.0 3.0
16 Ni 0.3333333 0.0000000 0.0000000 9.0 9.0
17 H 0.5555556 0.1111111 0.5733480 0.5 0.5
18 H 0.4444444 0.2222222 0.4266520 0.5 0.5
19 O 0.5555556 0.1111111 0.7813790 3.0 3.0
20 O 0.4444444 0.2222222 0.2186210 3.0 3.0
21 Ni 0.3333333 0.3333333 0.0000000 9.0 9.0
22 H 0.5555556 0.4444444 0.5733480 0.5 0.5
23 H 0.4444444 0.5555556 0.4266520 0.5 0.5
24 O 0.5555556 0.4444444 0.7813790 3.0 3.0
25 O 0.4444444 0.5555556 0.2186210 3.0 3.0
26 Ni 0.3333333 0.6666667 0.0000000 9.0 9.0
27 H 0.5555556 0.7777778 0.5733480 0.5 0.5
28 H 0.4444444 0.8888889 0.4266520 0.5 0.5
29 O 0.5555556 0.7777778 0.7813790 3.0 3.0
30 O 0.4444444 0.8888889 0.2186210 3.0 3.0
31 Ni 0.6666667 0.0000000 0.0000000 9.0 9.0
32 H 0.8888889 0.1111111 0.5733480 0.5 0.5
33 H 0.7777778 0.2222222 0.4266520 0.5 0.5
34 O 0.8888889 0.1111111 0.7813790 3.0 3.0
35 O 0.7777778 0.2222222 0.2186210 3.0 3.0
36 Ni 0.6666667 0.3333333 0.0000000 9.0 9.0
37 H 0.8888889 0.4444444 0.5733480 0.5 0.5
38 H 0.7777778 0.5555556 0.4266520 0.5 0.5
39 O 0.8888889 0.4444444 0.7813790 3.0 3.0
40 O 0.7777778 0.5555556 0.2186210 3.0 3.0
41 Ni 0.6666667 0.6666667 0.0000000 9.0 9.0
42 H 0.8888889 0.7777778 0.5733480 0.5 0.5
43 H 0.7777778 0.8888889 0.4266520 0.5 0.5
44 O 0.8888889 0.7777778 0.7813790 3.0 3.0
45 O 0.7777778 0.8888889 0.2186210 3.0 3.0
Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit Ang
<Atoms.UnitVectors
9.4964587 0.0000000 0.0000000
-4.7482293 8.2241744 0.0000000
0.0000000 0.0000000 4.6768641
Atoms.UnitVectors>

scf.XcType GGA-PBE
scf.SpinPolarization off
scf.ElectronicTemperature 300.0
scf.energycutoff 220.0
scf.maxIter 100
scf.EigenvalueSolver band
scf.Kgrid 2 2 4
scf.Mixing.Type rmm-diisk
scf.Init.Mixing.Weight 0.05
scf.Min.Mixing.Weight 0.01
scf.Max.Mixing.Weight 0.30
scf.Mixing.History 25
scf.Mixing.StartPulay 15
scf.criterion 1.0e-7

MD.Type nomd
MD.maxIter 1
MD.TimeStep 1.0
MD.Opt.criterion 0.0003



Band.dispersion on
Band.Nkpath 3
<Band.kpath
30 0.000000 0.000000 0.000000 0.500000 0.000000 0.000000 G M
17 0.500000 0.000000 0.000000 0.333333 0.333333 0.000000 M K
34 0.333333 0.333333 0.000000 0.000000 0.000000 0.000000 K G
Band.kpath>

Dos.fileout on
Dos.Erange -6.0 6.0
Dos.Kgrid 45 45 1


The calculation finished normally. While plotting the band structure, it is showing metallic character (crossing bands at Fermi level). However, it is the wide band gap semiconductor. I don't understand why is this.
Other thing is that while executing ./Dosmain, the following problem occurs:

$ ./DosMain NiOH2-3x3.Dos.val NiOH2-3x3.Dos.vec
Max of Spe_Total_CNO = 14
1 1 101 102 103
1 1 101 102 103 101 102 103 201 202 203 204 205
1 1 1 101 102 103 101 102 103 201 202 203 204 205
Segmentation fault (core dumped)

Could any one of you look into the problem and help me to resolve these issues?

Thank you in advance.

Regards
Vipin
e
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