[Wien] volume optimization

Matthew Stream ogawa at eedept.kobe-u.ac.jp
Sun May 8 08:10:03 CEST 2011


Dear WIEN2k users and Prof. Blaha:

Could you teach me if there's a way to calculate the Energy vs. volume
curve for bulk, QW, QWR, QD (whatever, e.g. GaAs bulk crystal) with
realistic band gap ( comparable to the experimental value)?

As far as I know, mBJ is only a potential which is not applicable to the
optimization, while HSE functional is not yet introduced into WIEN2k.

Kind regards,
Mat


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