pyTBT

pyTBT is a Python version of TBtrans originally developed by Mads Brandbyge.

usage:

pyTBT [-h] [-f FN] [-F DEVICEFIRST] [-L DEVICELAST] [-N NPOINTS] [–Emin EMIN] [–Emax EMAX] [-x NK1] [-y NK2] [-a GK1] [-b GK2] [-s] [-j] [-e ETA] [-l ETALEAD] [-d] [–useSigNC] [–NumChan NUMCHAN] [–bulk] [–nobulk] [–scaleSigL SCALESIGL] [–scaleSigR SCALESIGR] [–SpectralCutoff SPECTRALCUTOFF] DestDir

positional arguments:

DestDir Destination directory

optional arguments:

-h, --help

show this help message and exit

-f FN, --fdf FN

Input fdf-file for TranSIESTA calculation [./RUN.fdf]

-F DEVICEFIRST, --DeviceFirst DEVICEFIRST

First device atom (SIESTA numbering) [TS.TBT.PDOSFrom]

-L DEVICELAST, --DeviceLast DEVICELAST

Last device atom (SIESTA numbering) [TS.TBT.PDOSTo]

-N NPOINTS, --NPoints NPOINTS

Energy points [TS.TBT.NPoints]

--Emin EMIN

First energy point [TS.TBT.Emin]

--Emax EMAX

Last energy point [TS.TBT.Emax]

-x NK1, --Nk1 NK1

k-points Nk1 along a1 [1]

-y NK2, --Nk2 NK2

k-points Nk2 along a2 [1]

-a GK1, --Gk1 GK1

Gaussian quadrature k-point sampling for a1 direction (2*GK1+1 points) [0]

-b GK2, --Gk2 GK2

Gaussian quadrature k-point sampling for a2 direction (2*GK2+1 points) [0]

-s, --skipsym

Skip inversion (time-reversal) symmetry (i.e., k=-k) that reduces the number of k-point evaluations

-j, --singlejunction

k-point sample only electrode self-energies

-e ETA, --eta ETA

Imaginary part added to all energies (device and leads) [1e-06 eV]

-l ETALEAD, --etaLead ETALEAD

Additional imaginary part added ONLY in the leads (surface GF) [0.0 eV]

-d, --skipDOS

Skip calculation of PDOS

--useSigNC

Use SigNCfiles

--NumChan NUMCHAN

Number of eigenchannels [10]

--bulk

Use bulk in electrodes. The Hamiltonian from the electrode calculation is inserted into the electrode region in the TranSIESTA cell [TS.UseBulkInElectrodes]

--nobulk

Use only self-energies in the electrodes. The full Hamiltonian of the TranSIESTA cell is used in combination with self-energies for the electrodes [TS.UseBulkInElectrodes]

--scaleSigL SCALESIGL

Scale factor applied to Sigma_L [default=1.0]

--scaleSigR SCALESIGR

Scale factor applied to Sigma_R [default=1.0]

--SpectralCutoff SPECTRALCUTOFF

Cutoff value for SpectralMatrix functions (for ordinary matrix representation set cutoff<=0.0) [default=0.0]