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Exracting Tight binding parameters from MLWF calculation Date: 2015/04/05 03:57 Name: Riemann   <riemann.derakhshan@gmail.com> Dear Openmx user and developers Recently I've read the references about MLWF calculation which were referenced by Openmx, but when I want to do the MLWF calculation for my desired lattice, I wasn't successful. I want to do fit the typical band structure with the band structure which extracted fro MLWF calculation for extracting Tight Binding parameters. Herewith I've attached my .dat file for this lattice. You do favor if You give me any guidance about it. # # File Name # System.CurrrentDirectory ./ # default=./ System.Name test level.of.stdout 1 # default=1 (1-3) level.of.fileout 1 # default=1 (0-2) DATA.PATH ../openmx3.7/DFT_DATA13 # # Definition of Atomic Species # Species.Number 4 <Definition.of.Atomic.Species C C5.0-s2p1 C_CA13 Pt Pt7.0-s2p2d2f1 Pt_CA13 Pt1 Pt7.0-s1p1d1f1 Pt_CA13 H H5.0-s2 H_CA13 Definition.of.Atomic.Species> # # Atoms # Atoms.Number 32 Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU <Atoms.SpeciesAndCoordinates # Unit=Ang. 1 H 0.03636131411335 0.11688574168864 0.48454253486589 0.50000 0.50000 2 H 0.03675957355908 0.61483643336856 0.48443520551617 0.50000 0.50000 3 H 0.38436986362320 0.11804971599636 0.48453035481680 0.50000 0.50000 4 H 0.88107981077657 0.61458891779305 0.48482653428805 0.50000 0.50000 5 H 0.14994729324075 0.34524565170400 0.51492298176555 0.50000 0.50000 6 H 0.15087624743780 0.50094205570184 0.51549569330501 0.50000 0.50000 7 H 0.49781496241242 0.34662323546146 0.51492792572040 0.50000 0.50000 8 H 0.49803700452968 0.84809389704194 0.51537190885698 0.50000 0.50000 9 H 0.65267103094703 0.50086298538127 0.51525393351882 0.50000 0.50000 10 H 0.65347071587643 0.84855893898566 0.51547816054328 0.50000 0.50000 11 H 0.38417444795543 0.96212705629614 0.48432198263227 0.50000 0.50000 12 H 0.88178261528075 0.96241064886140 0.48507701492332 0.50000 0.50000 13 C 0.13650340456767 0.16738428586471 0.49130494609848 2.00000 2.00000 14 C 0.13682365053981 0.66481733688585 0.49134658932462 2.00000 2.00000 15 C 0.33421352428701 0.16799816505783 0.49129247126356 2.00000 2.00000 16 C 0.33222169980096 0.36256581526551 0.51597128533913 2.00000 2.00000 17 C 0.33286066452424 0.66606040582994 0.51645724200991 2.00000 2.00000 18 C 0.63632644955902 0.66632101218757 0.51634193444498 2.00000 2.00000 19 C 0.83102697996766 0.66464257152749 0.49161279621940 2.00000 2.00000 20 C 0.20215439392082 0.10092778261193 0.48370960263143 2.00000 2.00000 21 C 0.20017988304151 0.29535840412657 0.50822755634391 2.00000 2.00000 22 C 0.20085488292482 0.60099755462827 0.50857909104083 2.00000 2.00000 23 C 0.20208739291423 0.79682918582791 0.48356006614595 2.00000 2.00000 24 C 0.39769903978115 0.29596939569557 0.50820695963365 2.00000 2.00000 25 C 0.39795915776396 0.79805394578176 0.50851322465247 2.00000 2.00000 26 C 0.70307302538577 0.60099524230441 0.50855081283296 2.00000 2.00000 27 C 0.70342157860048 0.79839196854580 0.50869321034971 2.00000 2.00000 28 C 0.89795972752012 0.79670767428928 0.48405853928420 2.00000 2.00000 29 C 0.33411775499747 0.86207071902012 0.49128040907745 2.00000 2.00000 30 C 0.83139685340919 0.86223631212296 0.49175481913496 2.00000 2.00000 31 Pt 0.43395108020675 0.56468129028972 0.55395283241949 8.00000 8.00000 32 Pt 0.10047244423359 0.89817709011989 0.44858691293968 8.00000 8.00000 Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang # Ang|AU <Atoms.UnitVectors # unit=Ang. 10.7040739907756581 -6.1800000000000033 0.00000000000000000 0.0000000000000000 12.3600000000000012 0.00000000000000000 0.0000000000000000 0.0000000000000000 20.0000000000000000 Atoms.UnitVectors> # # SCF or Electronic System # scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization NC # On|Off|NC scf.SpinOrbit.Coupling on scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 150.0 # default=150 (Ry) scf.maxIter 200 # default=40 scf.EigenvalueSolver Band # DC|GDC|Cluster|Band scf.Kgrid 12 12 3 # means 4x4x4 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 0.004 # default=0.001 scf.Max.Mixing.Weight 0.600 # default=0.40 scf.Mixing.History 15 # default=5 scf.Mixing.StartPulay 8 # default=6 scf.criterion 1.0e-6 # default=1.0e-6 (Hartree) scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstevx # # Geometry optimization # #MD.Type EF # Opt|DIIS|BFGS|RF|EF #MD.Opt.DIIS.History 3 # default=3 #MD.Opt.StartDIIS 5 # default=5 #MD.Opt.EveryDIIS 200 # default=200 #MD.maxIter 100 # default=1 #MD.Opt.criterion 1.0e-4 # default=0.0003 (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 600 0.0 0.0 0.0 0.3333333333333 0.3333333333333 0.0 G K 600 0.3333333333333 0.3333333333333 0.0 0.5 0.0 0.0 K M Band.kpath> # # DOS and PDOS # Dos.fileout on # on|off, default=off Dos.Erange -20.0 20.0 # default = -20 (eV) 20 (eV) Dos.Kgrid 30 30 1 # default = Kgrid1 Kgrid2 Kgrid3 Wannier.Func.Calc on Wannier.Func.Num 8 Wannier.Outer.Window.Bottom -25 Wannier.Outer.Window.Top 30 Wannier.Inner.Window.Bottom 0.0 Wannier.Inner.Window.Top 0.0 Wannier.Initial.Guess on Wannier.Initial.Projectors.Unit FRAC # AU, ANG or FRAC <Wannier.Initial.Projectors Pt1-sp3 0.43395108020675 0.56468129028972 0.55395283241949 0.0 0.0 1.0 1.0 0.0 0.0 Pt1-sp3 0.10047244423359 0.89817709011989 0.44858691293968 0.0 0.0 1.0 1.0 0.0 0.0 Wannier.Initial.Projectors> Wannier.Kgrid 8 8 1 Wannier.MaxShells 12 Wannier.Interpolated.Bands on # on|off, default=off Wannier.Function.Plot on # on|off, default=off Wannier.Function.Plot.SuperCells 1 1 0 # default=0 0 0 Wannier.Dis.Mixing.Para 0.5 Wannier.Dis.Conv.Criterion 1e-8 Wannier.Dis.SCF.Max.Steps 1000 Wannier.Minimizing.Max.Steps 500 Wannier.Minimizing.Scheme 2 #0---SD 1 --- CG 2--- SD first then CG Wannier.Minimizing.StepLength 1.0 Wannier.Minimizing.Secant.Steps 2 Wannier.Minimizing.Secant.StepLength 3.0 Wannier.Minimizing.Conv.Criterion 1e-8 Wannier.Readin.Overlap.Matrix off

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