Dear Lorenzo, The QE code version is 5.0.1. I think that improvement can be achieved when denser k-mesh for self-consistent calculation is considered. What still remains puzzling for me is why other PPs (rrkjus, uspp ak) do not behave (see attached figure, k-mesh is 40x40) like C.pbe-mt_fhi.UPF? It seems that Martins-Troullier method for PP is more robust. Could anyone comment on it please?
Best regards, Martin Gmitra Universit?t Regensburg Institut I - Theoretische Physik Universit?tsstra?e 31 D-93040 Regensburg Deutschland/Germany -------------- next part -------------- A non-text attachment was scrubbed... Name: plot_freq1.pdf Type: application/pdf Size: 7147 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121220/63403508/attachment.pdf
