[Pw_forum] performance of occupation='fixed' and ='smearing'

[Paolo Giannozzi]

On Sep 10, 2009, at 9:02 , shypirate wrote:

> So, which parameter do you suggest is candidate for performance  
> difference?

I suggest that there is no performance difference between
a single scf iteration with occupation='fixed' and with
occupation='smearing' if you use the same number of
bands and of k-points. The self-consistency cycle may
be very different, though.

P.
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222