[Wien] mBJ

Yundi Quan quanyundi at gmail.com
Sat Oct 22 01:58:20 CEST 2011


Hi,
mBJ is good for calculating the bandgaps of metals, semiconductors and
insulators. It is said in the userguide that the last step of mBJ is to run
a scf-cycle. Does it mean just one iteration (i.e. non-self consistent
calculation?

The screened hybrid functional is reported in the PRB paper *Implementation
of screened hybrid functionals based on the Yukawa potential within the LAPW
basis set. *It seems that the latest version of userguide does not mention
such the screened hybrid functional (except for mBJ). Will there be an
update soon?
Yundiscreen
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