[gpaw-users] Generating a core-hole setup with generator2

[Eric Hermes]

On 3/23/2015 5:21 PM, Marcin Dulak wrote:
> On 03/23/2015 10:37 PM, Eric Hermes wrote:
> > Marcin,
> >
> > Is there an optimized dataset for ruthenium? I wish to benchmark my
> > methodology against a literature result, and the paper to which I am
> > comparing is studying oxygen-covered ruthenium. If there isn't an
> > optimized dataset, do you believe it is safe to use the old generator
> > for the time being?
> the Ru from the gpaw-setups version 0.9 (the semicore one) is fine for
> the ground state, see for example:
> http://listserv.fysik.dtu.dk/pipermail/gpaw-users/2014-November/003097.html
> If you have any curious results please share with us.
>
> Best regards,
>
> Marcin
I wish to ensure that I'm doing the same thing for both of my systems. If a core-hole setup for ruthenium generated by the old generator produces results that are consistent with the prior work to which I am comparing (in which all-electron FP-LAPW calculations are used), that does not necessarily indicate to me that I can achieve the same accuracy with generator2 and palladium. To that end, I would like to use either the old generator for everything, or generator2 for everything. Which if these two approaches would you find the most trustworthy?

Eric Hermes