O. Baris Malcioglu wrote: > Did you try increasing ecutrho? (you can start with smt. like 400 Ry. > in your case). > > In my experience this kind of errors might also result from US PPs > having "slightly exotic" projectors. Sometimes the above trick helps.
it doesn't; there is something else here. It works on my PC but invariably crashes on 8 processors (also for the CVS version). Anyway: one should use mixing_mode='local-TF', a smaller mixing_beta (0.3 or so: the system has slab geometry), diagonalization='david' (faster than 'cg') P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
