[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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