ComputeDOS

Computing density of states (DOS) from a band calculation on its underlying k-mesh (assuming equal weights to each k-point).

usage:

ComputeDOS [-h] [-a EMIN] [-b EMAX] [-n PTS] [-s SMEAR] NC XMG

positional arguments:

NC Input netCDF file from SupercellPhonons (containing eigenvalues and k-grid) XMG Output xmgrace filename (to be created)

optional arguments:

-h, --help

show this help message and exit

-a EMIN, --emin EMIN

Energy minimum (default: 0.0 eV)

-b EMAX, --emax EMAX

Energy maximum (default: 1.0 eV)

-n PTS, --pts PTS

Points on energy grid (default: 1001 eV)

-s SMEAR, --smear SMEAR

Gaussian smearing of eigenvalues (default: 0.0001 eV)