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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130525/38f6aa5c/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: image/png Size: 50278 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130525/38f6aa5c/attachment.png -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: image/png Size: 57849 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130525/38f6aa5c/attachment-0001.png
