[Wien] Error in CORE in external field example

[Yasir Ali]

Hi Dear Blaha,
 I just want to see effect of electric field on band structure and dielectric constant. I am just practicing on this now before starting my project. I think some thing is wrong with choosing value of field! am i right?

 
Regards: 
Yasir Ali




________________________________
 From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Sent: Friday, July 19, 2013 3:51 PM
Subject: Re: [Wien] Error in CORE in external field example
 

What do you think if you apply a field of 100 Ry ???

Am 18.07.2013 08:40, schrieb Yasir Ali:
>
>
> Hi dear wien2k  users and dear P. Blaha
> I am just struck with error. i am using an external electric field and
> during run_lapw it gives CORE error. when i opend the error file, it
> gives a message like
> _________________________________________
>   'CORE' - NSTOP= 362 positive eigenvalue for  3S  Atom:   0 Zn1
>   'CORE' - Try to apply a potential shift in case.inc
> ______________________________________________
>
> my case.in0 is this.
>
> ___________________________________________
> TOT   13    (5...CA-LDA, 13...PBE-GGA, 11...WC-GGA)
> NR2V      IFFT      (R2V)
>    40  40 40    2.00  1    min IFFT-parameters, enhancement factor, iprint
> 30 100.0                   (#of FK in E-field expansion, EFELD (Ry)
> _______________________________________________
> Please help in removing thiss error.
>
> Regards:
> Yasir Ali
>
>
>
>
>
> Regards:
> Yasir Ali
>
>
>
> _______________________________________________
> 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
>

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
_______________________________________________
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130721/563e2215/attachment.htm>