materialsproject / api

New API client for the Materials Project
https://materialsproject.github.io/api/
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How do I get the data near the VBM and CBM points? #753

Open sugarandgugu opened 1 year ago

sugarandgugu commented 1 year ago

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

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sugarandgugu commented 1 year ago

hello?

munrojm commented 1 year ago

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

sugarandgugu commented 1 year ago

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?

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sugarandgugu commented 1 year ago

I mean the points near the CBM and VBM.

munrojm commented 1 year ago

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

sugarandgugu commented 1 year ago

OK!Merci Beaucoup