a static function to recommend parameter settings:
encut, kpts, ismear, nbands, sigma
based on the geometry and composition
This function would scan POTCARs for encut recommendations, try to determine if you are a molecule/metal/semiconductor, etc... store information about kpt densities needed, maybe analyze symmetry to determine if the k-grid should be shifted, etc...
a static function to recommend parameter settings:
encut, kpts, ismear, nbands, sigma
based on the geometry and composition
This function would scan POTCARs for encut recommendations, try to determine if you are a molecule/metal/semiconductor, etc... store information about kpt densities needed, maybe analyze symmetry to determine if the k-grid should be shifted, etc...