New features of orthogonalizing a grain structure and using mp_id

ksyang2013 / aimsgb

Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)

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Closed jic198 closed 1 year ago

jic198 commented 1 year ago

When a generated grain structure is not orthogonal, the code will try to find a supercell of the grain structure that is orthogonalized.
Using mp_id as the input structure