[Pw_forum] Technique for converging Ecut and K-points?

[Ali KACHMAR]

Hi,

as far as I know, there is no any techinques for choosing ecut and k-points.  Please have a look at the pwscf archive and make up a conclusion.

Best,
Ali

> Date: Sat, 23 Feb 2013 19:55:51 +0000
> From: benpalmer1983 at gmail.com
> To: pw_forum at pwscf.org
> Subject: [Pw_forum] Technique for converging Ecut and K-points?
> 
> Hi everyone,
> 
> I just wanted to ask if users have any techniques for choosing ecut and 
> k-points?  I've read that one way would be to start with a high number 
> of k-points and high energy cutoff, and use that energy as an almost 
> true value.  Then adjust k-points and energy cutoff from a lower 
> number/cutoff until it converges to the true value.  Would you try to 
> converge energy cutoff first, or k-points?  Does it matter which you 
> converge first?
> 
> Thanks
> 
> Ben Palmer
> Student @ University of Birmingham
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