[Wien] Regarding Rkmax choosing for molecular crystals

Kondaiah Samudrala konda.physics at gmail.com
Wed Aug 22 07:54:28 CEST 2012


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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