On Mar 6, 2009, at 18:15 , Giovanni Cantele wrote: > - it seems that QE 3.2.3 always performs a little bit better than > 4.0.4, > any hint on what (if any) is wrong in what I'm doing?
assuming that the two versions are compiled with the same options and libraries: please check where the difference come from, in the cpu time report at the end of each calculation > > - it seems that -ndiag 1 (serial algorithm for the iterative > solution of > the eigenvalue problem) always performs a little bit better than the > default (code) choice. I attribute this to the fact that only for VERY > LARGE number of electrons this may give a difference, is that right? VERY LARGE maybe not, but you will gain (or lose) very little unless you have let's say several hundreds electronic states P. --- Paolo Giannozzi, Democritos and University of Udine, Italy
