[Ifeffit] How to use Artemis with feff85L

[José C. Conesa]

Hi Matt,

Some comments (hopefully final):

1-A Windows version of feff85L (called FEFF8-Lite) is freely available, 
with some other codes, at

http://leonardo.phys.washington.edu/feff/Bin-Source-feff8Lite/Bin-Source.html

One can also find the feff85L.f source code in other places.

2-Being able to generate automatically with Artemis an input file for 
feff8 is of course convenient, even if one would have to enterby hand 
some keywords (e.g. SCF) to get the full functionality. I did this, 
added into Artemis the so modified feff.inp file and tried to run feff8 
with that file. I found a message saying "You are running Feff8 with 
self-consistent potentials.It WILL be time consuming and all interaction 
with Artemis will be blocked until the Feff calculation is done. 
Currently Artemis does not provide real-time feedback, so you will have 
to be very patient." I would say that gives the impression that Feff8 
can indeed be used within Artemis. Indeed you say "Artemis has been able 
to use various versions of Feff8 for a very long time". Is it still 
possible?

3-I do have (properly licensed) feff 9, and indeed have its 
documentation independently of Demeter. On the other hand, unless one 
has an illegal copy of feff 9 I do not see the usefulness of having that 
documentation without having a license.

4-Unfortunately I am not competent enough as programmer. I would not be 
able to contribute to make Artemis able to use feff8 calculations. If 
you have not time to devote to it, I fully understand it. Already what 
has been done in Demeter is a great work.

All the best,

José Carlos

El 14/09/2017 a las 15:08, Matt Newville escribió:

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

-- 
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. (+34)915854766

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