Eyvaz Isaev wrote: > As you can see you got charge deficieny, meaning that > bands number is not sufficient. You did not specify > any occupations keyword, so your system is considered > as insulator (or semiconducting) for which only > nbnd=(number of valence electros divided by 2) is > used. It might be that during relaxation process your > system turns to be metallic for which one should use > more bands number. > So, try nbnd=490/2 + 10= 255 (in &system)
this might be a good suggestion, and one that is valid in any case: having a few more bands and a small broadening is a a good insurance against nasty phenomena such as bad or no convergence. However: I run the same job (using gamma instead of 0,0,0 so that it runs faster) with the current development version: it seems to work. So it might also be a problem with the previous version of the parallel subspace diagonalization. Paolo -- Paolo Giannozzi, Democritos and University of Udine, Italy
