esta.vaspBag.postproc.band_gap
¶
Finding of:
band gap from the OUTCAR file or EIGENVAL file VBM or HOMO CBM or LUMO Fermi energy no. of kpts no. of bands no. of electrons spin polarised calculation or not?
Note:
**band gap nature: the kpoints corresponding to VBM and CBm are found
Date: March 2018, By S.K. Date: modified - May-June 2018, By S.K.
WARNING: dealing with metallic cases -- experimental Magnetic systems/SOC---todo
find_VBMin_CBMax(ispin, nkpts, nbands, nelectron)
¶
find high occupied level = VBMax and find lowest unoccupied level = CBMin