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

[Paolo Giannozzi]

On Sep 10, 2009, at 5:03 , shypirate wrote:

> If I set occupation='smearing', it takes about 6 minutes for
> one diagonalization step, but 24 minutes for occupation='fixed'.
> I have set the same "nbnd" and "K_POINTS" for both.
> My question is, why is the performance difference?

make a "diff" between the two outputs and you will see why.

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