Are the electronic density of states (DOS) and band structure (BAND) data for various materials in the Materials Project database calculated based on the primitive cell or the conventional cell?
Hey @WoGaho, we typically use the primitive cell for bandstructure and DOS calculations, but I wouldn’t say we always use the primitive cell.
You can check quickly if the cell used is primitive, conventional, or a generic repeat unit as follows:
from mp_api.client import MPRester
mpid = "mp-xxxx"
with MPRester("your api key here") as mpr:
dos = mpr.get_dos_by_material_id(mpid)
print(f"DOS structure is primitive: {dos.structure.get_primitive_structure() == dos.structure}\nDOS structure is conventional: {dos.structure.to_conventional() == dos.structure}")
bs = mpr.get_bandstructure_by_material_id(mpid)
print(f"Bandstructure structure is primitive: {bs.structure.get_primitive_structure() == bs.structure}\nBandstructure structure is conventional: {bs.structure.to_conventional() == bs.structure}")
1 Like
@Aaron_Kaplan Got it! Thank you very much for your response!