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How to calculate scf of BaTiO3 ? Date: 2015/12/16 00:34 Name: Dr.Luo   <luobc13@mails.tsinghua.edu.cn> I am new to openmx, I am trying to calculate the scf of BaTiO3, below is the input, could someone help me modify the input to run successfully? # # File Name # System.CurrrentDirectory ./ # default=./ DATA.PATH ../DFT_DATA13 System.Name BaTiO3 level.of.stdout 1 # default=1 (1-3) level.of.fileout 1 # default=1 (0-2) # # Definition of Atomic Species # Species.Number 3 <Definition.of.Atomic.Species Ba Ba12.0-s2p1 Ba_PBE13 Ti Ti7.0-s2p1d1 Ti_PBE13 O O5.0-s2p2d1 O_PBE13 Definition.of.Atomic.Species> # # Atoms # Atoms.Number 5 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU <Atoms.SpeciesAndCoordinates # Unit=Ang 1 Ba 0.000000000 0.000000000 0.000000000 1.0 1.0 2 Ti 1.973700047 1.973700047 1.973700047 2.0 2.0 3 O 1.973700047 0.000000000 1.973700047 1.0 1.0 4 O 1.973700047 1.973700047 0.000000000 1.0 1.0 5 O 0.000000000 1.973700047 1.973700047 1.0 1.0 Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang # Ang|AU #<Atoms.UnitVectors # unit=Ang. # 3.9474000931 0.0 0.0 # 0.0 3.9474000931 0.0 # 0.0 0.0 3.9474000931 #Atoms.UnitVectors> # # SCF or Electronic System # scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization On # On|Off|NC scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 200.0 # default=150 (Ry) scf.maxIter 100 # default=40 scf.EigenvalueSolver Cluster # Recursion|Cluster|Band scf.Kgrid 6 6 6 # means 4x4x4 scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk scf.Init.Mixing.Weight 0.001 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.60 # default=0.40 scf.Mixing.History 12 # default=5 scf.Mixing.StartPulay 12 # default=6 scf.criterion 1.0e-10 # default=1.0e-6 (Hartree) # # MD or Geometry Optimization # MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH # Constraint_Opt|DIIS2|Constraint_DIIS2 MD.maxIter 1 # default=1 MD.TimeStep 1.0 # default=0.5 (fs) MD.Opt.criterion 1.0e-14 # default=1.0e-4 (Hartree/bohr) MD.Opt.DIIS_Mixing 0.01 # default=0.5

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Re: How to calculate scf of BaTiO3 ? ( No.1 ) Date: 2015/12/16 19:55 Name: Artem Pulkin This one will work: 1 Ba 0.000000000 0.000000000 0.000000000 5.0 5.0 2 Ti 1.973700047 1.973700047 1.973700047 6.0 6.0 3 O 1.973700047 0.000000000 1.973700047 3.0 3.0 4 O 1.973700047 1.973700047 0.000000000 3.0 3.0 5 O 0.000000000 1.973700047 1.973700047 3.0 3.0 Also, you commented out the unit cell vectors which is (maybe) not what you want. Artem Re: How to calculate scf of BaTiO3 ? ( No.2 ) Date: 2015/12/18 00:37 Name: Bingcheng Luo Dear Artem, Thank you! It really works. Bingcheng

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