esta.vaspBag.postproc package
Contents
esta.vaspBag.postproc package#
Subpackages#
- esta.vaspBag.postproc.planarAverage package
- Subpackages
- Submodules
- esta.vaspBag.postproc.planarAverage.grid_data_reading module
- esta.vaspBag.postproc.planarAverage.grid_data_reading_ module
- esta.vaspBag.postproc.planarAverage.input_data module
- esta.vaspBag.postproc.planarAverage.planar_average module
- esta.vaspBag.postproc.planarAverage.planar_average_ module
- esta.vaspBag.postproc.planarAverage.test_planar_average_new module
- Module contents
Submodules#
esta.vaspBag.postproc.band_gap module#
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
- esta.vaspBag.postproc.band_gap.find_VBMin_CBMax(ispin, nkpts, nbands, nelectron)#
find high occupied level = VBMax and find lowest unoccupied level = CBMin
- esta.vaspBag.postproc.band_gap.get_bandgap_from_eigenval()#
- esta.vaspBag.postproc.band_gap.get_bandgap_from_outcar()#