[Pw_forum] K-point convergence help

[Ben Palmer]

Hi Abolore,

I've converged the ecutwfc and ecutrho, then converged the k-points and 
smearing.  At 18x18x18 the calculations are starting to take a lot 
longer to run.  I was just wondering if I'd hit the sweet spot with the 
smearing at just 0.05, or whether I'd really need to continue to higher 
k-points.  Is it satisfactory to accept convergence at 0.05 for the 
smearing width as all the k-points seem to converge there?

All the best,

Ben


> dear ben
> l would rather suggest u do convergence with ecut first.
>
> its a better  way to start and remember ecutrho for ultrasoft 
> pseudopotential is btw 8-12 times ecutwfc
>
> On May 25, 2013 6:04 PM, "Ben Palmer" <benpalmer1983 at gmail.com 
> <mailto:benpalmer1983 at gmail.com>> wrote:
>
>     Hi everyone,
>
>     I made a post some time ago asking for advice on k-point
>     convergence, and I had a lot of helpful replies.  I just wanted to
>     ask for a bit more help.  I've been converging for Ruthenium and a
>     few other elements.  They seem to converge at a smearing width of
>     0.05, then the 18x18x18 breaks away from the rest at higher
>     smearing widths.  Would this suggest 0.05 is the sweet spot, or
>     would it mean I'd have to continue to higher numbers of k-points?
>
>     Plot of force vs smearing width:
>
>     Plot of force relative to 18x18x18 k-points:
>
>     All the best,
>
>     Ben Palmer, Student @ University of Birmingham, UK
>
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