[gpaw-users] RuO2 NiO

[Christopher O'Grady]

Niels wrote:

>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.

Hi Niels,

If I'm not mistaken, one of our visitors (Ansgar Schaefer from BASF)
spent quite a bit of time looking at convergence behaviour/performance
for rutile RuO2.  You can find a summary in the large table on the
last page here:

https://confluence.slac.stanford.edu/download/attachments/94833934/ansgar_102610.pdf?version=1&modificationDate=1288133189000

He looked at O defects, not adsorbates, but perhaps it will give you
some ideas to try.

For some rutiles, I believe he had to go to the cg eigensolver, which
was much slower.  I've heard rumors that that could perhaps be made as
fast as rmm-diis with some work.

chris