[Pw_forum] Hybrid functional calcualtion

[Stefano de Gironcoli]

the nqx1,nqx2,nqx3 are there just for that... sometime (especially in
insulators where Wannier functions are localized) the structure of the
1-particle density-matrix allows the Fock operator to be computed on a
coarser q-point grid saving a lot of time... However as usual this is
something that needs to be checked carefully case by case on the basis
of the desired accuracy, which typically depends on the desired
quantity: geometry, energy difference or absolute energy etc...

stefano



Adrain Zhou wrote:
> Dear all,
>
> I found the hybrid functional calculation became very
> slow when I increase nqx1, nqx2, nqx3 from 2 to 4.
>
> Is there any trick for such hybrid functional
> calculation? Many thanks in advance! 
>
> Regards,
> Adrian
>
>
>
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