[Pw_forum] K-point convergence help

[Abolore Musari]

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> 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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