Bandstructures

Methods to calculate electron and phonon band structures from finite-difference calculations

usage:

Bandstructures [-h] [–FCwildcard FCWILDCARD] [–OSdir ONLYSDIR] [-r RADIUS] [–AtomicMass ATOMICMASS] [-k KFILE] [-q QFILE] [-s STEPS] [–mesh MESH] [–sort] [–TSdir ONLYTSDIR] [–nbands NBANDS] DestDir

positional arguments:

DestDir Destination directory

optional arguments:

-h, --help

show this help message and exit

--FCwildcard FCWILDCARD

Wildcard for FC directories [default=./FC*]

--OSdir ONLYSDIR

Location of OnlyS directory [default=./OSrun]

-r RADIUS, --radius RADIUS

Force cutoff radius in Angstroms [default=0.0]

--AtomicMass ATOMICMASS

Option to add to (or override!) existing dictionary of atomic masses. Format is a list [[anr1,mass1(,label)],…] [default=[]]

-k KFILE, --kpointfile KFILE

Input file with electronic k-points to be evaluated [default=None]

-q QFILE, --qpointfile QFILE

Input file with phonon q-points to be evaluated [default=None]

-s STEPS, --steps STEPS

Number of points on path between high-symmetry k-points [default=100]

--mesh MESH

Mesh sampling over one BZ (powers of 2) [default=[0,0,0]]

--sort

Sort eigenvalues along k-mesh for nice plots? [default=False]

--TSdir ONLYTSDIR

Location of TranSIESTA calculation directory (will ignore FC and OnlyS directories) [default=None]

--nbands NBANDS

Number of electronic bands to be included in netCDF output (lower energy bands) [default=None]