Compare the Fermi from VASP to the VBM from VASP

uw-cmg / MAST

MAterials Simulation Toolkit for use with pymatgen

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Compare the Fermi from VASP to the VBM from VASP #234

Open gjenness opened 11 years ago

gjenness commented 11 years ago

If the Fermi level in VASP is not equal to the VBM in VASP, then we need to use the VBM instead of the Fermi level.

Is PyMatGen able to parse this out?

gjenness commented 11 years ago

This is available in pymatgen-2.7.10b. One can do:

from pymatgen.io.vaspio.vasp_output import Vasprun
output = Vasprun('vasprun.xml')
band_struct = output.get_band_structure(kpoints_filename='KPOINTS')
evbm = band_struct.get_vbm()

Then we can write it to the metadata file easily enough.

cmgtam commented 10 years ago

Not sure how this issue relates to #323