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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