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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

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