[Wien] hybrid functionals

[Peter Blaha]

Several possibilities:

a) Use more cores and do mpi-parallel (Yes of course it speeds up things

b) Consider carefully, how many k-points you really need !!!
    Use a reduced k-mesh for the HF -part

c) do it non-scf

d) use the "diagonal-approximation".

The cpu-time can be drastically reduced along this line.

Or, use mBJ ....

Am 21.11.2012 12:31, schrieb ali ghafari:
> Dear Prof. Blaha
>
> As you mentioned in the UG, hybrid functionals are more expensive. the issue is that we are working on PC with one processor (8 core) which is not fast enough. When I ran it for a
> structure with 15 atoms after 2 weeks just one scf finished while calculation has been performed with k-parallel. what's your advise? do you think, if I do it in mpi run it will
> be faster?
>
> Best Regards
> Ali
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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