On Fri, 2013-09-27 at 20:11 +0200, Mike Klymenko wrote: > I am an beginner in QE computing,and I am curious whether it is ok, > that the computational time for nscf task is much longer than the one > for scf job, even though I set exactly the same parameters for both of > then including k-space sampling. Thank you!
in principle, non-scf is faster. In practice, there isn't a large difference. It seems to me very strange that a non-scf calculation performed under exactly the same conditions is much slower than the scf one P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
