[Pw_forum] time of scf and nscf computations

Paolo Giannozzi paolo.giannozzi at uniud.it
Sat Sep 28 14:44:20 CEST 2013

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


Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222 

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