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 > > _______________________________________________ > 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/20130525/336e400e/attachment.html -------------- 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/20130525/336e400e/attachment.png -------------- 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/20130525/336e400e/attachment-0001.png
