[Wien] Error in LAPW2

[Peter Blaha]

Are you sure that your struct file is correct ??

You have quite small RMTs for Fe, Co (1.7 and 1.62), but in particular 
for Al only 1.35 ???

Did you, by chance, mix bohr and ang units for the lattice parameters ??

On 01/27/2014 02:13 PM, Luis Ogando wrote:
> 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 <mailto: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
>
>     _______________________________________________
>     Wien mailing list
>     Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at 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
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at 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
>

-- 

                                       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/
--------------------------------------------------------------------------