[gpaw-users] non self-consitent calculation with PBE0

[Thomas Olsen]

Hi

I think in general you need a denser k-point sampling for EXX
calculations compared to local functionals. 6x6 may be enough, but I
would test an increased sampling (perhaps 10x10) afterwards.

You should parallelize the calculation over ibz kpoints as usual.

BR
Thomas


On Tue, 2011-05-17 at 12:46 +0200, Mathias Ljungberg wrote:
> Hello,
> 
> I want to attempt a non self-consistent calculation of PBE0  
> eigenvalues of CO adsorbed on a Ni slab. My unit cell is (4.98, 4.98,  
> 17.28) and I have 20 atoms with 180 electrons. I use 6x6x1 kpoints  
> which give 12 kpoints in the IBZ. Is this feasible and in that case  
> what parallelization options should I use?
> 
> Best Regards,
> Mathias Ljungberg
> 
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