Inelastica

Inelastica script calculates and writes LOE quantities in ascii (Systemlabel.IN) and NetCDF (Systemlabel.IN.nc)

usage:

Inelastica [-h] [-n NUMCHAN] [-F DEVICEFIRST] [-L DEVICELAST] [-e ENERGY] [–eta ETA] [-f FN] [-s ISPIN] [-x K1] [-y K2] [-p PHONONNETCDF] [-t TEMP] [-b BIASPOINTS] [-v MAXBIAS] [-c MODECUTOFF] [-V VRMS] [-H] [-d PHEXTDAMP] [-u] [-l ETALEAD] [–SpectralCutoff SPECTRALCUTOFF] [–bulk] [–nobulk] [–scaleSigL SCALESIGL] [–scaleSigR SCALESIGR] [–LOEscale LOESCALE] [–VfracL VFRACL] DestDir

positional arguments:

DestDir Destination directory

optional arguments:

-h, --help

show this help message and exit

-n NUMCHAN, --NumChan NUMCHAN

Number of eigenchannels [default: 4]

-F DEVICEFIRST, --DeviceFirst DEVICEFIRST

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

-L DEVICELAST, --DeviceLast DEVICELAST

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

-e ENERGY, --Energy ENERGY

Energy reference where Greens functions etc are evaluated [default: 0.0 eV]

--eta ETA

Tiny imag. part in Greens functions etc. [default: 1e-06 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]

-p PHONONNETCDF, --PhononNetCDF PHONONNETCDF

Electron-phonon coupling NetCDF [default: Output.nc]

-t TEMP, --Temp TEMP

Temperature [default: 4.2 K]

-b BIASPOINTS, --BiasPoints BIASPOINTS

Number of bias points [default: 801]

-v MAXBIAS, --MaxBias MAXBIAS

Sets the IETS bias range (-MaxBias to MaxBias) [default: 0.4 V]

-c MODECUTOFF, --ModeCutoff MODECUTOFF

Ignore phonon modes with lower hw [default: 0.0025 eV]

-V VRMS, --Vrms VRMS

Lock in amplifier broadening [default: 0.005 V]

-H, --Heating

Include heating of vibrational modes [default: False]

-d PHEXTDAMP, --PhExtDamp PHEXTDAMP

External damping [default: 1e-15 (?) TODO check unit!]

-u, --useSigNC

Use SigNCfiles [default: False]

-l ETALEAD, --etaLead ETALEAD

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

--SpectralCutoff SPECTRALCUTOFF

Cutoff value for SpectralMatrix functions (for ordinary matrix representation set cutoff<=0.0) [default: 1e-08]

--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]

--LOEscale LOESCALE

Scale factor to interpolate between LOE-WBA (0.0) and generalized LOE (1.0), see PRB 89, 081405(R) (2014) [default: 1.0]

--VfracL VFRACL

Voltage fraction over the left-center interface [default: 0.5]