I am able to run scf without any error now. But I am curious about the rmt of rest of the atoms (Si and O) : the rmts are: Ba/Si/O-2.2/1.58/1.78. now rmt of O and Ba is having a minor difference 0.44. Is it okay or rmt of O should be reduced? The purpose is to calculate band structure and thermoelectric properties.
Regards Bhamu On Nov 22, 2017 2:32 PM, "Peter Blaha" <pbl...@theochem.tuwien.ac.at> wrote: > Reduce the Be-RMT to eg. 2.2 or 2.0 > > On 11/22/2017 08:10 AM, Dr. K. C. Bhamu wrote: > >> >> This problem is about "LAPW2: semicore band-ranges too large" not for >> band gap too large it was by mistake. >> >> >> ________ >> > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi > e...@zeus.theochem.tuwien.ac.at/index.html >
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
