raddefects.sxda.io module#
Parsing I/O for sxdefectalign calculations.
- raddefects.sxda.io.parse_sxda_vatoms(filepath='/home/docs/checkouts/readthedocs.org/user_builds/raddefects/checkouts/latest/docs')[source]#
Parses sxdefectalign vAtoms.dat files.
- potential terms sxdefectalign = pydefect
V(long-range) = V_{PC,q} V(defect)-V(ref) = V_{q/b} V(defect)-V(ref)-V(long-range) = dV_{PC,q/b}
- vAtoms.dat format
r V(long-range) V(defect)-V(ref) V(defect)-V(ref)-V(long-range) x y z … empty lines between different species (need to include in plotting now) with auto_sxda, empty lines are replaced with double empty lines to enable gnuplot index use