[Wien] Error in CORE in external field example

[Peter Blaha]

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
>
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
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A-1060 Vienna
Austria
+43-1-5880115671