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
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
Dear all,
I am working with CHNO based molecular crystals. While calculating the band
gap for experimental crystal structure of these compounds with RKmax value
of 4, 3.5 and 3 , i am facing the problem of SCF energies with warnings.
for e.g.
:ENE : *WARNING** TOTAL ENERGY IN Ry =
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