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DFT-D3 for graphene Date: 2017/01/27 03:03 Name: S Dechamps   <samuel.dechamps@student.uclouvain.be> Dear OpenMX users, I'm currently doing some dummy calculations, in order to do LS-DFT with vdw for transport later on. I chose to study the well-known case of graphene-bilayer (GB) (the script is given hereafter). I use DFT-D3 and therefore I'd expect something larger than dz=3.35 (exp. value), as demonstrated for GB interlayer distance. Nevertheless, I get after relaxation dz=3.24 with s2p2d1,s3p3d1 and s3p3d2 ... (with MD.Opt.criterion 1.0e-5). I think that I did a mistake somewhere, so could you please help me to clear this out ? Thanks for your help, Best ########################################################################################### # # Definition of Atomic Species # Species.Number 1 <Definition.of.Atomic.Species C C5.0_GGA-s3p3d1 C5.0_GGA Definition.of.Atomic.Species> # # Atoms # Atoms.Number 4 Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU <Atoms.SpeciesAndCoordinates 1 C 0.00000000000000 0.00000000000000 0.000 2.0 2.0 2 C 0.33333333333333 0.33333333333333 0.000 2.0 2.0 3 C 0.33333333333333 0.33333333333333 0.108 2.0 2.0 4 C 0.66666666666666 0.66666666666666 0.108 2.0 2.0 Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang # Ang|AU <Atoms.UnitVectors 0.639541860448 2.386802716760 0.000000000 2.386802716760 0.639541860448 0.000000000 0.000000000000 0.000000000000 30.000000000 Atoms.UnitVectors> #The unit cell is oriented 45° wrt x and y to minimize pao orientation effects when #computing the forces # # SCF or Electronic System # scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization off # On|Off|NC scf.SpinOrbit.Coupling off scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 900.0 # default=150 (Ry) scf.maxIter 200 # default=40 scf.EigenvalueSolver Band # DC|GDC|Cluster|Band scf.Kgrid 36 36 1 # means n1 x n2 x n3 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 0.400 # default=0.40 scf.Mixing.History 50 # default=5 scf.Mixing.StartPulay 5 # default=6 scf.criterion 1.0e-9 # default=1.0e-6 (Hartree) scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx scf.restart off # # MD or Geometry Optimization # MD.Type BFGS # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH MD.Opt.DIIS.History 7 # default=7 MD.Opt.StartDIIS 5 # default=5 MD.Opt.EveryDIIS 200 # default=200 MD.maxIter 200 # default=1 MD.Opt.criterion 1.0e-5 # default=1.0e-4 (Hartree/bohr) <MD.Fixed.XYZ 1 1 1 0 2 1 1 0 3 1 1 0 4 1 1 0 MD.Fixed.XYZ> # # vdW # scf.dftD on version.dftD 3 DFTD3.damp zero DFTD.IntDirection 1 1 0 ###########################################################################################

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Re: DFT-D3 for graphene ( No.1 ) Date: 2017/03/02 14:51 Name: T. Ozaki Hi, I also repeated similar calculations with attached input, and obtained the following results for the interlayer distance between two graphene sheets: 3.48 Ang. in case of DFTD3.damp zero 3.38 Ang. in case of DFTD3.damp bj The case with 'bj' is well compared with other computational results. I guess that the cutoff radius of basis functions and DFTD3.damp affect the interlayer distance. Regards, TO --------------------------------------------------------- # # File Name # System.CurrrentDirectory ./ # default=./ System.Name bg1 level.of.stdout 1 # default=1 (1-3) level.of.fileout 1 # default=1 (0-2) # # Definition of Atomic Species # Species.Number 1 <Definition.of.Atomic.Species C C7.0-s2p2d1 C_PBE13 Definition.of.Atomic.Species> # # Atoms # Atoms.Number 4 Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU <Atoms.SpeciesAndCoordinates 1 C 0.00000000000000 0.00000000000000 0.000 2.0 2.0 2 C 0.33333333333333 0.33333333333333 0.000 2.0 2.0 3 C 0.33333333333333 0.33333333333333 0.108 2.0 2.0 4 C 0.66666666666666 0.66666666666666 0.108 2.0 2.0 Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang # Ang|AU <Atoms.UnitVectors 0.639541860448 2.386802716760 0.000000000 2.386802716760 0.639541860448 0.000000000 0.000000000000 0.000000000000 30.000000000 Atoms.UnitVectors> #The unit cell is oriented 45° wrt x and y to minimize pao orientation effects when #computing the forces # # SCF or Electronic System # scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization off # On|Off|NC scf.SpinOrbit.Coupling off scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 900.0 # default=150 (Ry) scf.maxIter 200 # default=40 scf.EigenvalueSolver Band # DC|GDC|Cluster|Band scf.Kgrid 21 21 1 # means n1 x n2 x n3 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 0.400 # default=0.40 scf.Mixing.History 50 # default=5 scf.Mixing.StartPulay 5 # default=6 scf.criterion 1.0e-9 # default=1.0e-6 (Hartree) scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx scf.restart off # # MD or Geometry Optimization # MD.Type BFGS # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH MD.Opt.DIIS.History 7 # default=7 MD.Opt.StartDIIS 5 # default=5 MD.Opt.EveryDIIS 200 # default=200 MD.maxIter 200 # default=1 MD.Opt.criterion 1.0e-5 # default=1.0e-4 (Hartree/bohr) <MD.Fixed.XYZ 1 1 1 0 2 1 1 0 3 1 1 0 4 1 1 0 MD.Fixed.XYZ> # # vdW # scf.dftD on version.dftD 3 DFTD3.damp bj DFTD.IntDirection 1 1 0

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