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ExpHP / rsp2

phonons in rust
Apache License 2.0
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better relaxation of lattice parameter #17

Closed ExpHP closed 7 years ago

ExpHP commented 7 years ago

the hack-scale setting is, unsurprisingly, a complete hack. It was determined that, to some degree of fineness, every single AB structure other than perfect AB stacking has an energy minimum (prior to relaxation) at around that scale factor.

we should relax this in code

this is why golden search/exact ls was added, but with how much certainty can we trust the potential?

ExpHP commented 7 years ago

this is done as of https://github.com/ExpHP/rsp2/commit/4efcec6a1a9fa53c73a046846f67ec35f341b5ca