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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 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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