[Wien] Error in Parallel LAPW2

[Gavin Abo]

You should check for ghoststate:

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08960.html

You can try adjusting RMT or energy parameters:

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09842.html
http://www.wien2k.at/reg_user/faq/qtlb.html

If starting density is bad, sometimes adjust iqtlsave:

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09836.html

On 4/20/2014 11:02 AM, Saleem Ayaz wrote:
> Dear users
> During SCF calculation of La2CrCoO6 I got the error
> Error in LAPW2
>  'LAPW2' - semicore band-ranges too large, ghostbands ?
> **  testerror: Error in Parallel LAPW2
>
> How to deal with this? Help me please.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140421/c266b86e/attachment.htm>