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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
e
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