[Wien] mBJ

[tran at theochem.tuwien.ac.at]

No, the last step is a full self-consistent calculation.
The aim of the steps before the last one is just to produce
the files case.r2v and case.vrespum in the directory.
Without these two files, the MBJ SCF calculation would crash.

MBJ is recommended for semiconductors and insulators, but not
for metals.

The screened and unscreened hybrid functionals will be available
in the next release of the code.

On Fri, 21 Oct 2011, Yundi Quan wrote:

> 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
>