[Wien] Increasing k-points and the lapw2 step

[Laurence Marks]

Change your smearing method -- sometimes helps.

On 7/25/07, jadhikari at clarku.edu <jadhikari at clarku.edu> wrote:
> Dear WIEN2k users,
>
> This mail is similar to what I posted sometime ago.
>
> I have now tried on more than 4 different compounds to increase the number
> of k points in the IBZ and run the scf cycles. But the calculation gets
> stuck in lapw2 without any error message. Even if there are no ghost bands
> in the lower k points case, the calculation do not move forward.
>
> As an example, in Lithium Niobate, 10 k-points in IBZ works fine ( moving
> up from 1 then 2 then 6) but the next higher number ie 19 never works.
> There is no indication of ghost bands.
>
> Another example, Potassium Calcium Niobate (already posted) gave me
> similar results and is not reproducible.
>
> Is there any parameter to scale up for higher number of k-points
> calculation? I would be very grateful for your suggestions.
>
> Thanking you.
> Subin Adhikari
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>


-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
EMM2007 http://ns.crys.ras.ru/EMMM07/
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED