Re: [Ifeffit] How to use Artemis with feff85L

[Bruce Ravel]

On 09/13/2017 09:35 PM, Matt Newville wrote:
Then again, maybe Demeter does come with a working feff8l, and I just 
wasn't aware of it.


Not yet. :(
B

--
 Bruce Ravel   bra...@bnl.gov

 National Institute of Standards and Technology
 Synchrotron Science Group at NSLS-II
 Building 743, Room 114
 Upton NY, 11973

 Homepage:http://bruceravel.github.io/home/
 Software:https://github.com/bruceravel
 Demeter: http://bruceravel.github.io/demeter/
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Re: [Ifeffit] How to use Artemis with feff85L

[Matt Newville]

Hi Jose,


On Tue, Sep 12, 2017 at 11:54 AM, José Carlos Conesa 
wrote:

> Hi,
>
> I should like to use feff85L within Artemis (from Demeter 0.9.25), just to
> check in my system whether selfconsistency has a role in unifying E0 values
> (with feff 6, allowing different E0 for each scatterer leads to E0
> differences >10 eV, which seems too much to me). I find that after loading
> the EXAFS data (from Athena) and a model (a .cif file containing Cu, Ce and
> O atoms), if I click Run Atoms and then Run Feff with feff6 as executable I
> get the usual set of paths that allow me doing a fit of the data, but if I
> try to use the feff85L.exe that comes with the Demeter software (by
> changing the feff executable in the File/Edit preferences menu), after
> clicking the Run Feff button (without including the SCF card) a bit of
> computation happens and after finishing it the path list is empty.
>
>
Does demeter come with a Feff85L executable?  I think it may not.

In fact, I just today added a standalone "feff8l" program to Larch and on a
development branch of the feff85exafs code (wherein I am tring to improve
the Python interface for "calculated an XAFS path on the fly").   But none
of that is released yet.   And it may have bugs, especially on Windows.

So, it's great that you're interested in trying to run Feff8L. But I
suspect that you may have to build it yourself, especially if you're hoping
to run it on Windows.

Then again, maybe Demeter does come with a working feff8l, and I just
wasn't aware of it.

--Matt
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