raddefects.sxda.analysis module

Analysis for sxdefectalign calculations using pydefect, doped, and radDefects tools.

raddefects.sxda.analysis.atomic_potential_convergence(base_path='/home/docs/checkouts/readthedocs.org/user_builds/raddefects/checkouts/stable/docs')

Calculates the convergence for atomic site potential data from sxdefectalign calculations in terms of averages and standard deviations within the sampling region.

raddefects.sxda.analysis.sxda_transition_levels(base_path='/home/docs/checkouts/readthedocs.org/user_builds/raddefects/checkouts/stable/docs', chg_offset=0)

Using sxdefectalign calculations within the pydefect structure, calculate charge transition levels.