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 comp?are 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 > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- P.Blaha -------------------------------------------------------------------------- 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/ --------------------------------------------------------------------------