EigenChannels

Eigenchannels, see Paulsson et al. PRB 76, 115117 (2007)

usage:

EigenChannels [-h] [-F DEVICEFIRST] [-L DEVICELAST] [-n NUMCHAN] [-B] [-M MOLSTATES] [-r RES] [-w FORMAT] [-e ENERGY] [–eta ETA] [-l ETALEAD] [-f FN] [-s ISPIN] [-x K1] [-y K2] [-u] [–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 DEVICEFIRST, --DeviceFirst DEVICEFIRST

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

-L DEVICELAST, --DeviceLast DEVICELAST

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

-n NUMCHAN, --NumChan NUMCHAN

Number of eigenchannels [default: 4]

-B, --BothSides

Calculate eigenchannels from both sides [default: False]

-M MOLSTATES, --MPSH MOLSTATES

Calculate eigenstates of the device region Hamiltonian (Molecular Projected Selfconsistent Hamiltonian, MPSH) within [default: +/- 0.0] eV from Ef

-r RES, --Res RES

Resolution [default: 0.4 Ang]

-w FORMAT, --format FORMAT

Wavefunction format (macu, cube, XSF, or nc) [default: XSF]

-e ENERGY, --Energy ENERGY

Energy where eigenchannel scattering states are evaluated [default: 0.0 eV]

--eta ETA

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

-l ETALEAD, --etaLead ETALEAD

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

-f FN, --fdf FN

Input fdf-file for TranSIESTA calculations [default: ./RUN.fdf]

-s ISPIN, --iSpin ISPIN

Spin channel [default: 0]

-x K1, --k1 K1

k-point along a1 [default: 0.0]

-y K2, --k2 K2

k-point along a2 [default: 0.0]

-u, --useSigNC

Use SigNCfiles [default: False]

--bulk

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