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

[Mathias Ljungberg]

Hi,

Thanks for the answer, I'll try more k-points if I manage to get the  
calculation running.I have another question: if I use the vxc function  
to get the difference of eigenvalues like below, how can I calculate  
the new fermi level?

pbe0 = HybridXC('PBE0', alpha=5.0)
de_kn = vxc(calc, pbe0) - vxc(calc, 'PBE')


Mathias


On May 17, 2011, at 1:08 PM, Thomas Olsen wrote:

> 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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