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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130525/f447e683/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: k_points_convergence_13694762818310.png Type: image/png Size: 50278 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130525/f447e683/attachment.png -------------- next part -------------- A non-text attachment was scrubbed... Name: k_points_convergence_relative_13694762818310.png Type: image/png Size: 57849 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130525/f447e683/attachment-0001.png
