[Ifeffit] How to use Artemis with feff85L

[Matt Newville]

Hi Jose,


On Thu, Sep 14, 2017 at 2:32 AM, José C. Conesa <jcconesa at icp.csic.es>
wrote:

> Hi,
>
> Well, the information on this was somewhat confusing. Thus:
>
> 1-In the main Artemis window, after importing a .cif file to do a Feff
> calculation, the Atoms tab includes in the Export button the possibility of
> generating a .inp file with feff8 format; this is mentioned as well in the
> corresponding part of the Help documentation. Since no warning appears at
> that point about the impossibility of using that .inp file in Demeter, one
> would believe that such thing is indeed possible.
>

It's long been the case that Artemis / Atoms can generate an input file for
Feff8, even though Feff8 is not distrubuted with Demeter.  There have been
several discussions on this list over the past several years about how to
use a version of Feff other than feff6l included in the distribution.

> For this reason, although indeed no feff8 executable comes with Demeter
> (my excuses for having assumed otherwise), I managed to obtain a
> feff85L.exe file and put it some time ago in the same Demeter directory as
> feff6.exe.
>

If you have a working Feff8 executable, Artemis should be able to use it.
But, I am not aware of a distribution of feff85L.exe for Windows.  Bruce
and I have been working on Feff85L for EXAFS, but there is not a single
Windows executable in that work.  Maybe someone else has produced such a
thing.

> Then I forgot that feff85L.exe did not come with Demeter. And when
> choosing the feff executable with the Edit preferences menu item, I thought
> that the mention there that feff8 was not yet supported was outdated.
>
Artemis has been able to use various versions of Feff8 for a very long
time.  It does not come with a version of Feff8, at least not yet.

2-In that same Help documentation, section 4.2 The Feff tab gives a link to
> the documentation of FEFF9. This gives the impression that the
> documentation is not very consistent.
>

Feff9 is the latest version of Feff.  Isn't it awesome that the Feff tab
gives you a link to the Feff documention?


> All this said, one can now only wish that a Demeter version allowing the
> use of feff8 is released some day.
>

Well, it's not exactly true that one can now only wish that Demeter allow
use of Feff8.  One can also work on it. These are open source projects,
desparate for help, including things as simple as encouragement, testing,
and giving complete and actionable error reports. If you expect someone
else to give you a free, pre-packaged solution that works for you without
effort, you might be waiting a very long time.

--Matt
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