supercells might not be necessary for relaxation

ExpHP / rsp2

phonons in rust

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Closed ExpHP closed 6 years ago

ExpHP commented 7 years ago

Colin says the supercell was originally an attempt to improve accuracy via averaging. It might not be necessary.

the questions to answer are:

for really small unit cells (e.g. AB graphene), does LAMMPS use enough images for van der walls? does the structure converge into more-or-less the same result as it would without a supercell?

ExpHP commented 6 years ago

This is not actionable.

Nonetheless I've been using small unit cells without issue for a while now.