Dear PWSCF community, While we are on the subject of convergence, I would like to inquire about something that we have consistently been observing in a very large number of the systems we have studied (examples being metal atoms on g-Al2O3, CeO2 surfaces etc). While gaussian smearing consistently produces convergence without problems at first shot for a smearing width of 0.01-0.02, we frequently have problems with mv smearing (our favorite) for the same width. Systematically exploring a giant portion of 6 or 7-dimensional parameter space (kpoints, smearing width, vacuum length so forth) eventually results in convergence with mv but we usually have to fiddle a lot; with gauss instead, anything basically works. Would anyone be able to confirm this experience or better still provide some insight on the realtive ease of using mv vs gauss?
Thank you very much in advance. Best regards, Hande Toffoli -- Hande Toffoli Department of Physics Office 439 Middle East Technical University Ankara 06531, Turkey Tel : +90 312 210 3264 http://www.physics.metu.edu.tr/~hande
