Dear Nic, I have plotted smearing against energy, using my earlier results:
May I ask how to converge forces with PWscf? I've tried adding tprnfor=.TRUE., to my input file, but for scf, relax and vc-relax it's printing zero forces for all. All the best, Ben > On 27/02/2013 18:43, Ben Palmer wrote: >> Dear Stefano, >> >> I've just finished running the calculations, and I've quickly put the >> results into excel. K-points were 6,8,10,12,14,16,18. >> >> Energy v K-points: > > 1) I'd plot as a function of smearing, not of k-points. > > 2) forces rather than energies are much more interesting. > > 3) read chap 4 of http://theossrv1.epfl.ch/index.php?n=Main.Theses > > nic > > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130227/a480cf51/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: moz-screenshot-7.png Type: image/png Size: 14181 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130227/a480cf51/attachment.png
