Hi, I am trying to reproduce a paper on AgSbTe. I am having problems to obtain convergence against the number of k-points. With a supercell of 8 atoms, I do not have convergence with 26x26x26 Monkhorst-Pack mesh. I think that this is a quite dense mesh and I should have obtained convergence much before. My student is also having troble to complete the band calculations. I am using BHS pseudopotentials for Sb and Te, and US for Ag. I suspect that I have ghost states. Is there other possible reasonable cause? Thanks -- Eduardo Menendez University of Chile -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080825/450c947d/attachment.htm
[Pw_forum] poor k-points convergence, ghost states ?
Eduardo Ariel Menendez Proupin Mon, 25 Aug 2008 18:42:21 -0400
