[Ifeffit] Ifeffit Digest, Vol 52, Issue 7

[s440697 at stud.uni-goettingen.de]

Hi Josh,

thanks for your helpful hints. I will test my feff-files with these cards...
By the way, i think you meant SCF rfms1 0 not rscf.

cheers,
Eckhard


> Hi Eckhard,
> you need to add the following two cards to your feff.inp files:
>
> * Self consistent potentials. This can be important for XANES
> calculatoins.
> SCF rscf 0
>
> * Full multiple scattering (sums all paths within rfms). This is essential
> for
> * most XANES calculations.
> FMS rfms 0
>
> calculations should be converged w.r.t. rscf and rfms, but for your files,
> you can just include the whole cluster of atoms.
> Also, I ran both files and the first one (gypsum) complains that atoms are
> very close together. FEFF does not crash, but I would check your structure
> to be sure that it is correct.
> Cheers,
> Josh Kas