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 -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
