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How do I get the data near the VBM and CBM points?

Open sugarandgugu opened this issue 1 year ago • 6 comments

Is there having an API to get these points?which I need to calculate the curvature. image

sugarandgugu avatar Mar 05 '23 04:03 sugarandgugu

hello?

sugarandgugu avatar Mar 06 '23 03:03 sugarandgugu

You can pull the entire pymatgen band structure object with MPRester.get_bandstructure_by_material_id, and then use the get_cbm() and get_vbm() methods. The pymatgen object documentation can be found here:

https://pymatgen.org/pymatgen.electronic_structure.bandstructure.html#module-pymatgen.electronic_structure.bandstructure

munrojm avatar Mar 06 '23 06:03 munrojm

hi!I use your method to get the class BandStructureSymmLine,but the class hasn't the eigenvals Attributes. Is the points near the CBM in this attributes? image

sugarandgugu avatar Mar 06 '23 11:03 sugarandgugu

I mean the points near the CBM and VBM.

sugarandgugu avatar Mar 06 '23 11:03 sugarandgugu

You can use bandstructure.bands to get the full list of eigenvalues.

munrojm avatar Mar 06 '23 16:03 munrojm

OK!Merci Beaucoup

sugarandgugu avatar Mar 07 '23 01:03 sugarandgugu