[Wien] Error in LAPW2

Luis Ogando lcodacal at gmail.com
Mon Jan 27 14:13:27 CET 2014


Dear Vishal Jain,

   I believe that this link may be useful :
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09836.html
   All the best,
                  Luis



2014-01-26 vishal jain <vjain045 at gmail.com>

> Dear All
>
> We are getting following error after 15 scf cycle.
>
> 'LAPW2' semicore band ranges too large, ghostband?
>
> Structure file attached with mail and initialization done with these
> parameters (VXC =13 PBE, RKMAX 7.0, K-point in full BZ 100)
>
> Thanks and Regards
>
> Vishal Jain
> Research Scholar
> Department of Physics
> MLSU, Udaipur
>
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