[Wien] Regarding Rkmax choosing for molecular crystals

Peter Blaha pblaha at theochem.tuwien.ac.at
Wed Aug 22 08:29:10 CEST 2012

RKMax=2.5 is probably not really enough. But nobody can tell for sure. You
have to test it yourself and for that you have to set RKMax=3 and
compüare the results.

But check the scf-file, what RKMAX was really used (grep :RKM case.scf).

Note: What you put in the input for RKmax cannot always be used and it might
be that RKMAX gets automatically reduced (see :WAR)

Am 22.08.2012 07:54, schrieb Kondaiah Samudrala:
> Dear Sir,
> Thank you for reply me. Here, we are using  mpi- parallel version. My worry is about Rkmax value. Now i am choosing Rkmax is 2.5 for CHNO compound and i want know the reliability
> of calculations  and effect on band gap using different Rkmaxs.
> with regards
> S.Appalakondaiah
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/

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