[gpaw-users] RuO2 NiO

[Jess Wellendorff]

Hi Niels,

1) It would be easier to help if you attached the calculator output.
2) Did you try to increase the electronic temperature, e.g. k_BT=0.1 eV?

- Jess Wellendorff

On 05/03/2012 09:10 AM, Niels Theis Bendtsen wrote:
> Dear GPaw users
>
> I am looking into a rutile RuO2 structure with doped Ni atoms on the surface. However when I add adsorbates (O and OH to a Ru cus site on the surface the calculations fail to converge.
>
> Have you any suggestions for me?
>
> For the clean structure which worked fine I used:
>
> calc = GPAW(h=0.20,
> 	    kpts=(2, 3, 1),
> 	    txt=name + '.txt' ,
> 	    xc='RPBE' ,
> 	    nbands=-50,
> 	    mixer=MixerSum(0.05, 5, weight=100.0),
> 	    poissonsolver=PoissonSolver(eps=1e-12),
> 	    occupations=FermiDirac(0.04),
>              spinpol=True,
> 	    maxiter = 500)
>
> and I set the 3 Ni atoms initial magnetic moment to 1.
>
> Adjusting the mixer down does not work. Increasing the number of bands slightly does not work either.
> Again I would like to state that this configuration worked for a clean surface.
> I hope you can help me.
>
> Niels Theis Bendtsen
>
>
>
>
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-- 
Jess Wellendorff

ph.d student
Center for Atomic-scale Materials Design (CAMD)
Department of Physics
Technical University of Denmark (DTU)

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