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Error points in Band Structure of SrVO3 Date: 2016/09/03 16:38 Name: Priya Dey Sir, We have calculated band structure of SrVO3 by OpenMX 3.6. We have done lots of calculation by opemmx but never experienced any problem. The band structure shows many error points as pointed below figure http://oi64.tinypic.com/2dgj51c.jpg Can anyone pointout how to rectify the problem ? The input file is given below. # # File Name SrVO3 # System.CurrrentDirectory ./ # default=./ System.Name SrVO3 level.of.stdout 1 # default=1 (1-3) level.of.fileout 0 # default=1 (0-2) DATA.PATH ./openmx3.6/DFT_DATA11 # # Definition of Atomic Species # Species.Number 3 <Definition.of.Atomic.Species Sr Sr10.0-s3p2d2f2 Sr_PBE11 V V6.0-s3p3d2 V_PBE11 O O5.0-s2p2d1 O_PBE11 Definition.of.Atomic.Species> # # Atoms # Atoms.Number 5 Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU <Atoms.SpeciesAndCoordinates 1 Sr 0.50000000 0.50000000 0.50000000 5.0 5.0 2 V 0.00000000 0.00000000 0.00000000 6.5 6.5 3 O 0.50000000 0.00000000 0.00000000 3.0 3.0 4 O 0.00000000 0.50000000 0.00000000 3.0 3.0 5 O 0.00000000 0.00000000 0.50000000 3.0 3.0 Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang # Ang|AU <Atoms.UnitVectors 3.842 0.000 0.000 0.000 3.842 0.000 0.000 0.000 3.842 Atoms.UnitVectors> # # SCF or Electronic System # scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization off # On|Off|NC scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 150.0 # default=150 (Ry) #scf.Ngrid 38 48 170 scf.maxIter 300 # default=40 scf.EigenvalueSolver band # DC|GDC|Cluster|Band scf.Kgrid 20 20 20 # means n1 x n2 x n3 scf.ProExpn.VNA on # default=on 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 10 # default=5 scf.Mixing.StartPulay 5 # default=6 scf.Mixing.EveryPulay 1 # default=5 scf.criterion 1.0e-6 # default=1.0e-6 (Hartree) # # Band dispersion # Band.dispersion on # on|off, default=off <Band.KPath.UnitCell 3.842 0.000 0.000 0.000 3.842 0.000 0.000 0.000 3.842 Band.KPath.UnitCell> # if <Band.KPath.UnitCell does not exist, # the reciprical lattice vector is employed. Band.Nkpath 4 <Band.kpath 100 0.0 0.0 0.0 0.0 0.5 0.0 G X 100 0.0 0.5 0.0 0.5 0.5 0.0 X M 100 0.5 0.5 0.0 0.5 0.5 0.5 M R 100 0.5 0.5 0.5 0.0 0.0 0.0 R G Band.kpath> Dos.fileout on # on|off, default=off Dos.Erange -20.0 20.0 # default = -20 20 Dos.Kgrid 20 20 20 # default = Kgrid1 Kgrid2 Kgrid3

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Re: Error points in Band Structure of SrVO3 ( No.1 ) Date: 2016/09/06 09:06 Name: T. Ozaki Hi, Instead of using the PAO and VPS files of the database 2011, I recommend to use those of the database 2013, since they are optimized so that the erratic behavior due to the overcompleteness can be avoided. Also, by switching the projector expansion off as scf.ProExpn.VNA off # default=on the erratic behavior can be reduced. In addition, I strongly recommend you to use OpenMX Ver. 3.7 or 3.8 because of the computational speed and a small memory requirement. Regards, TO

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