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Bulk Transmission
Date: 2016/11/16 12:03
Name: David

Hello OpenMX Users,
I apologize for the silly question but could you point me in the right direction to compute the transmission of a bulk system using "NEGF.Output.for.TranMain on". I tried computing the transmission for bulk silicon but I'm stuck when I try to obtain the transmission. I get to generate the *.tranb file but I am not sure how to proceed from there.
Does this method work for a slab?

Thanks so much for the help.

______________________
System.CurrrentDirectory ./ # default=./
System.Name si8
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (1-3)


Species.Number 1
<Definition.of.Atomic.Species
Si Si6.0p-s2p2d1 Si_PBE13
Definition.of.Atomic.Species>


Atoms.Number 8
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 Si 0.300000000000 0.000000000000 0.000000000000 2.0 2.0
2 Si 0.000000000000 2.715000000000 2.715000000000 2.0 2.0
3 Si 2.715000000000 0.000000000000 2.715000000000 2.0 2.0
4 Si 2.715000000000 2.715000000000 0.000000000000 2.0 2.0
5 Si 1.357500000000 1.357500000000 1.357500000000 2.0 2.0
6 Si 1.357500000000 4.072500000000 4.072500000000 2.0 2.0
7 Si 4.072500000000 1.357500000000 4.072500000000 2.0 2.0
8 Si 4.072500000000 4.072500000000 1.357500000000 2.0 2.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
5.430000000000 0.000000000000 0.000000000000
0.000000000000 5.430000000000 0.000000000000
0.000000000000 0.000000000000 5.430000000000
Atoms.UnitVectors>

scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization off # On|Off
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 160.0 # default=150 (Ry)
scf.maxIter 100 # default=40
scf.EigenvalueSolver band # Recursion|Cluster|Band
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr
scf.Kgrid 3 3 3 # means 4x4x4
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.010 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.200 # default=0.40
scf.Mixing.History 15 # default=5
scf.Mixing.StartPulay 5 # default=6
scf.criterion 1.0e-8 # default=1.0e-6 (Hartree)
NEGF.Output.for.TranMain on
NEGF.output_hks on
NEGF.filename.hks silcon.hks


MD.Type nomd # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.Opt.DIIS.History 7 # default=7
MD.Opt.StartDIIS 5 # default=5
MD.maxIter 100 # default=1
MD.TimeStep 1.0 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
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Re: Bulk Transmission ( No.1 )
Date: 2016/12/26 17:10
Name: T. Ozaki

Hi,

We found that the manual is very unclear for how the transmission should be calculated.
The following is a proper instruction.

(1) the step 1

Please include the following keywords when you perform the bulk calculation.

NEGF.output_hks on
NEGF.filename.hks lead-chain.hks
NEGF.Output.for.TranMain on

where 'lead-chain.hks' should be changed properly.

(2) the step 2

After finishing the SCF calculation by the step 1, please add the following keywords
with keywords related to transmission calculation into the same input files:

NEGF.tran.SCF.skip periodic
NEGF.filename.hks.l lead-chain.hks
NEGF.filename.hks.r lead-chain.hks
scf.EigenvalueSolver negf

and perform the calculation.

Then, you may obtain files related to the transmission.

Regards,

TO
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Re: Bulk Transmission ( No.2 )
Date: 2017/01/07 10:49
Name: David  <guzmand@purdue.edu>

Thank you so much. I will give it a shot to see if it works this way

Regards,
David
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