[gpaw-users] RuO2 NiO

[Niels Theis Bendtsen]

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