[Wien] mBJ

[quanyundi]

Will the new release be anytime soon?

On Oct 21, 2011, at 11:21 PM, tran at theochem.tuwien.ac.at wrote:

> 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
>> 
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