[Wien] L2main - QTL-B Error with spin-orbit caluclation

[Laurence Marks]

This may not be the issue.

What RMTs did you change to - please provide this information.

Unless you are an expert it may not be good to change them yourself, it is
easy to do it wrong.

---------------------------
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
 On Feb 17, 2012 9:46 PM, "Ghosh SUDDHASATTWA" <ssghosh at igcar.gov.in> wrote:

> ** ** ** **
>
> Do ****
>
> Grep –e:WARN case.scf****
>
> ** **
>
> Try to use the –in1ef switch before you use –so switch in your scf cycle *
> ***
>
> ** **
>
> ** **
>
> ** **
>  ------------------------------
>
> *From:* wien-bounces at zeus.theochem.tuwien.ac.at [mailto:
> wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *sufyan
> *Sent:* Friday, February 17, 2012 11:14 PM
> *To:* ****A** **Mailing list** **for** **WIEN2k** **users****
> *Subject:* [**Wien**] L2main - QTL-B Error with spin-orbit caluclation****
>
> ** **
>
> Dears developers and users, ****
>
> I did my calculation for my case" peroveskite" with the RMT of the wien2k
> i used the same steps like in the user guide :
>        ( run[sp]_lapw  , save_lapw case_nrel , initso_lapw and then
> run[sp]_lapw -so ) and it work very well.
> when i want calculate for another RMT of (3d atom) , the calculation has
> done very well up to (( run[sp]_lapw  , save_lapw case_nrel , initso_lapw )
> but  I have this problem when i run runsp_lapw -so :
>
>  LAPW0 END
>  LAPW1 END
>  LAPW1 END
> LAPWSO END
> L2main - QTL-B Error
>
> >   stop error
>  ****
>
> Thank you for helps.
>        Sincerely,
>    sufyan Naji ****
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120217/2cd902b5/attachment.htm>