Marcos Ver?ssimo Alves wrote: > ethr = 1.00E-02, avg # of iterations = 5.0 > total cpu time spent up to now is 1436.72 secs
> ethr = 2.02E-03, avg # of iterations = 1.8 > total cpu time spent up to now is 1730.39 secs the cpu time spent in the diagonalization step is roughly proportional to the "avg # of number of iterations". If the second scf step takes 300s, I would expect that the first step takes no more than 5.0/1.8*300s. There is a cpu report at the end of the run: look there for anything anomalous > What I find funny is that pwscf cannot find any symmetries it doesn't find any symmetries because there aren't any P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
