[Ifeffit] Re: Artemis Question

[Scott Calvin]

>Hi Scott,
>
>Feff uses the placement of the atoms to determine the size of the muffin
>tin radius and the norman radius, which define where the atom is verse
>where the atom is not.  If there are no neighboring atom then these
>radii become unphysically large and then the scattering amplitudes will
>not be accurate.

Hi Shelly,

Thanks! It turns out I misunderstood what Artemis was doing--it's 
smarter than I gave it credit for. :) I didn't realize that if I 
highlighted a FEFF calculation, changed some of the FEFF.INP 
parameters and reran FEFF, that it would retroactively change the 
paths it already had to reflect the new calculation. So when I 
thought I was comparing the "old" feff0001.dat to the "new" one, I 
was really just comparing two copies of the new one!

In any case, so much for my failure to use Artemis correctly. I 
appreciate your explanation of why FEFF needs atoms outside of the 
range we're planning to use; I'm clear on it now.

--Scott Calvin
Sarah Lawrence College