[Ifeffit] feff8

[Matt Newville]

Dear Ahmed,

On Sat, 22 Feb 2003, shahin wrote:
> Bruce,
> I have recieved the liscence to install and use FEFF8. Would
> you please tell me how to upgrade the FEFF6 tiral version, so
> that, I can use ifeffit with FEFF8 instead of FEFF6. I
> appreciate your help.
> Ahmed

Ifeffit work fine with feffNNNN.dat files from Feff 6, 7, and 8.
By default, Feff8 does not write feffNNNN.dat, and you'll have to
set the 'CONTROL' parameters in feff.inp to get these files. See
the Feff documentation for details on how to do this, and on how
to install Feff8.

I should mention that the Feff6 that comes with Ifeffit is not
really a trial version. Feff8 is designed for XANES calculations,
and though it can also calculate EXAFS, the results are very
close to those from Feff6 and definitely not uniformly better.
With the possible exception of including hydrogen in a more
physical way, I know of very little evidence for Feff8 being
better than Feff6 for EXAFS.

Hope that helps,

--Matt