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BaTiO3 optical conductivity Date: 2007/03/12 20:14 Name: tigercuong   <tigercuong2000@yahoo.com> Dear Dr. Ozaki, I am trying to calculate optical conductivity of BaTiO3. In order to archive that I used Ba_PBE.vps, Ba8.0.pao, Ti_PBE.vps, Ti8.0.pao, O_PBE.vps and O5.0.pao which I had downloaded from your website, and I prepared the input file which follows --------------------------Input file-------------------------------- # Definition of Atomic Species # Species.Number 3 <Definition.of.Atomic.Species Ba Ba8.0-s1 Ba_PBE Ti Ti8.0-s1 Ti_PBE O O5.0-s1 O_PBE Definition.of.Atomic.Species> # # Atoms # Atoms.Number 5 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU <Atoms.SpeciesAndCoordinates 1 Ba 0.000000 0.000000 0.000000 1.0 1.0 2 Ti 2.000000 2.000000 2.000000 2.0 2.0 3 O 2.000000 2.000000 0.000000 1.0 1.0 4 O 2.000000 0.000000 2.000000 1.0 1.0 5 O 0.000000 2.000000 2.000000 1.0 1.0 Atoms.SpeciesAndCoordinates> # # SCF or Electronic System # scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization off # On|Off|NC scf.ElectronicTemperature 100.0 # default=300 (K) scf.energycutoff 120.0 # default=150 (Ry) scf.maxIter 60 # default=40 scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band scf.Kgrid 1 1 1 # means n1 x n2 x n3 scf.Mixing.Type rmm-diis # 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 0.400 # default=0.40 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-8 # default=1.0e-6 (Hartree) scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx ....... ....... ----------------------------------------------------------------- During executing OpenMX I got the following error messages: ----------------------------------------------------------- <SetPara_DFT> VPSs of species Ba were normally found. Ba_PBE.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. <SetPara_DFT> VPSs of species Ti were normally found. Ti_PBE.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. <SetPara_DFT> VPSs of species O were normally found. O_PBE.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. Invalid values for the initial densities of atom 1 Invalid values for the initial densities of atom 2 Invalid values for the initial densities of atom 3 Invalid values for the initial densities of atom 4 Invalid values for the initial densities of atom 5 ------------------------------------------------------------ Could you explain what is wrong in my input file? Thank you in advance! tigercuong

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