[Pw_forum] vc-rx

AZGlobal azgre at azgre.com
Sun Apr 12 23:15:13 CEST 2009

Normally you iterate until calculated parameter stabilizes within 
prescribed error interval. Back when I was running SCF on my own, I 
needed 10-20 to have stabilized results for X-ray spectra for binary 
alloys in APW, and circa 200-250 for Fermi surface. This gives an idea 
of how numbers may vary. IMHO there is no other way, but to try, see, 
and use common sense.
Best regards

> Hello
> I have a question about the number of iterations which have to be done 
> for density calculations in each step of vc-rx calculations. I mean do 
> they have to be decreased ?
> For instance does it have to be converged after 2-3 iterations, after 
> a few steps.
> Best Regards
> M.Anvari
> Iran University Of Science & Technology
> ------------------------------------------------------------------------
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090412/a4e5cac6/attachment.html>

More information about the users mailing list