[Wien] MBJ, case.in0_grr

[shima pourrad]

Dear P.Blaha and F.Tran and Wien2k Users

I am running wien version14.2 .The purpose of my calculations is to get
accurate gap and band structure. Hence I am performing MBJ calculations
with the parameters special to semiconductors.

I would like to ask how we should edit case.in0_grr for a mbj calculation
in wien2k14.2 ?

I read the user guide and checked the mailing list before, I didn’t find
any obvious instruction.

In user guide, it was written that: when you perform init_mbj_lapw for the
second time, some steps must do automatically:

   -

   edit case.in0 and change the functional to option XC_MBJ. (ok this step
   is done).
   -

    cp case.in0 case.in0_grr and choose EX_GRR VX_GRR in case.in0_grr.

But this step, when I open the case.in0_grr to check that, at first line,
it was written that: EX_GRR EC_NONE VX_GRR VC_NONE. Is it a correct
edition? Should I remove “EC_NONE VC_NONE” from the first line?

I think “EX_GRR EC_NONE VX_GRR VC_NONE” means that correlation energy and
potential are ignored! But “EX_GRR VX_GRR” alone, means there is a kind of
correlation energy and potential as a default for usual mbj calculation.
Did I realize correctly??

You answered the question about the use of the PBE instead of LDA for the
energy before:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13395.html

And it is stated that how we must change case.in0 .

But there is no instruction for case.in0_grr. What should be done for this
issue?

(What kind of edition is correct for case.in0_grr? “EX_GRR VX_GRR”? Or “
EX_GRR EC_NONE VX_GRR VC_NONE”?? I performed both of them for one
structure, and got very different result: different Gaps, different total
energies and different Fermi-energies!!! )

Please help me.

Sincerely

Shima M.Pourrad

PhD student of physics in condensed matter
Science and Research Branch
Islamic Azad University
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