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Phosphorene Real Space Hmiltonian Date: 2016/06/28 21:43 Name: Riemann   <riemann.derakhshan@gmail.com> Dear prof.Ozaki and OpenMX users, By using the Wannier function examples of OpenMX samples, I've created a sample file for extracting real space Hamiltonian of mono-layer phosphorene. It converged, but the band structure extracted from Wannier functions does not fit the band structure produced by DFT. So, the real space Hamiltonian parameters also are not reliable. Herewith I've attached the input file. It would be very helpful if anyone says where I made a mistake? Any help is appreciated Sincerely Yours Riemann # # File Name # System.CurrrentDirectory ./ # default=./ System.Name Phosphorene # level.of.stdout 1 # default=1 (1-3) level.of.fileout 1 # default=1 (0-2) DATA.PATH /home/riemann/DFT/openmx3.8/DFT_DATA13 # # Definition of Atomic Species # Species.Number 2 <Definition.of.Atomic.Species P P7.0-s4p3d3f2 P_CA13 proj1 P7.0-s1p1d1f1 P_CA13 Definition.of.Atomic.Species> # # Atoms # Atoms.Number 4 Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU <Atoms.SpeciesAndCoordinates # Unit=Ang. 1 P 0.010000000 0.086656382 0.152592466 2.5000 2.5000 2 P 0.010000000 0.913343530 0.001000000 2.5000 2.5000 3 P 0.510000000 0.413343618 0.152592466 2.5000 2.5000 4 P 0.510000000 0.586656470 0.001000000 2.5000 2.5000 Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang # Ang|AU <Atoms.UnitVectors # unit=Ang. 3.324420000 0.000000000 0.0000000000 0.000000000 4.577950000 0.0000000000 0.000000000 0.000000000 14.000000000 Atoms.UnitVectors> # # SCF or Electronic System # scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization off # On|Off|NC scf.SpinOrbit.Coupling off # On|Off, default=off scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 200.0 # default=150 (Ry) scf.maxIter 40 # default=40 scf.EigenvalueSolver band # DC|GDC|Cluster|Band scf.Kgrid 14 10 1 # means n1 x n2 x n3 scf.Generation.Kpoint regular # regular|MP scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk scf.Init.Mixing.Weight 0.20 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.200 # default=0.40 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 7 # default=6 scf.Mixing.EveryPulay 1 # default=6 scf.criterion 1.0e-6 # default=1.0e-6 (Hartree) scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx # # SCF Order-N # orderN.HoppingRanges 5.0 # default=5.0 (Ang) orderN.NumHoppings 2 # default=2 # # MD or Geometry Optimization # MD.Type nomd # Nomd|Constant_Energy_MD|Opt MD.maxIter 1 # default=1 MD.TimeStep 1 # default=0.5 (fs) MD.Opt.criterion 1.0e-5 # default=1.0e-4 (Hartree/bohr) # # Band structure # Band.dispersion on # on|off, default=off # if <Band.KPath.UnitCell does not exist, # the reciprical lattice vector is employed. Band.Nkpath 2 <Band.kpath 800 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 Y G 800 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 G Y Band.kpath> # # MO output # MO.fileout off # on|off num.HOMOs 4 # default=2 num.LUMOs 1 # default=2 MO.Nkpoint 1 # default=1 <MO.kpoint 0.0 0.0 0.0 MO.kpoint> # # DOS and PDOS # Dos.fileout off # on|off, default=off Dos.Erange -20.0 20.0 # default = -20 20 Dos.Kgrid 14 10 1 # default = Kgrid1 Kgrid2 Kgrid3 HS.fileout off # on|off, default=off # # Generation of Wannier functions # Wannier.Func.Calc on # on|off, default=off Wannier.Func.Num 8 # default=0 Wannier.Outer.Window.Bottom -10.0 # default=-10.0 (eV) Wannier.Outer.Window.Top 10.0 # default= 10.0 (eV) Wannier.Inner.Window.Bottom 0.0 # default= 0.0 (eV) Wannier.Inner.Window.Top 0.0 # default= 0.0 (eV) Wannier.Initial.Guess on # on|off, default=on Wannier.Initial.Projectors.Unit FRAC # AU, ANG or FRAC <Wannier.Initial.Projectors proj1-s 0.510000000 0.413343618 0.152592466 0.0 0.0 1.0 -1.0 0.0 0.0 proj1-p 0.510000000 0.413343618 0.152592466 0.0 0.0 1.0 -1.0 0.0 0.0 proj1-s 0.510000000 0.586656470 0.001000000 0.0 0.0 1.0 1.0 0.0 0.0 proj1-p 0.510000000 0.586656470 0.001000000 0.0 0.0 1.0 1.0 0.0 0.0 Wannier.Initial.Projectors> Wannier.Kgrid 4 3 1 # default=4x4x4 Wannier.MaxShells 12 # default=12 Wannier.Interpolated.Bands on # on|off, default=off Wannier.Function.Plot on # on|off, default=off Wannier.Function.Plot.SuperCells 0 0 0 # default=0 0 0 Wannier.Dis.Mixing.Para 0.5 # default=0.5 Wannier.Dis.Conv.Criterion 1e-12 # default=1e-8 Wannier.Dis.SCF.Max.Steps 20000 # default=200 Wannier.Minimizing.Max.Steps 500 # default=200 Wannier.Minimizing.Scheme 2 # 0=SD, 1=CG, 2=SD+CG Wannier.Minimizing.StepLength 0.1 # default=2.0 Wannier.Minimizing.Secant.Steps 2 # default=5 Wannier.Minimizing.Secant.StepLength 0.3 # default=2.0 Wannier.Minimizing.Conv.Criterion 1e-12 # default=1e-8 Wannier.Readin.Overlap.Matrix off # on|off, default=off scf.restart on

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Re: Phosphorene Real Space Hmiltonian ( No.1 ) Date: 2016/07/06 19:38 Name: Artem Pulkin Why not using PAO Hamiltonian from OpenMX? It is also in real space. Re: Phosphorene Real Space Hmiltonian ( No.2 ) Date: 2016/07/07 01:54 Name: Riemann  <riemann.derakhshan@gmail.com> Dear Artem Pulkin, Many thanks for Your reply. What is PAO Hamiltonian? Would You do a favor by providing me by (sample file or) a more detailed explanation about it? Thank in advance four Your help. Sincerely Riemann Re: Phosphorene Real Space Hmiltonian ( No.3 ) Date: 2016/07/11 22:11 Name: Artem Pulkin The Kohn-Sham Hamiltonian in OpenMX is already a tight binding model the way wannierized Hamiltonian is. It is written in PAO (pseudoatomic orbital) basis set. OpenMX includes an example of how to work with it (file analysis_example.c in the source folder). There is also an option NEGF.output which essentially outputs Hamiltonian in a binary format.

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