[Ifeffit] Larch and calculation of theoretical EXAFS via cif -files

[Matt Newville]

Hi Stefan,

OK, yes I see that too.  I have this fixed in the code.  For a quick
workaround, changing

_chemical_name_common 'Bismuth potassium (2/1)'

to

_chemical_name_common 'Bismuth potassium'

will fix the problem.


On Wed, Aug 9, 2023 at 11:25 AM Mangold, Stefan (IPS) <
stefan.mangold at kit.edu> wrote:

>
>
>
> Am 09.08.2023 um 17:17 schrieb Matt Newville <newville at cars.uchicago.edu>:
>
> Hi Stefan,
>
> Can you send a CIF file that is not working? I tried the one for BiK3 from
> the built-in AmMin database, and it worked for me.  But, for sure it is
> possible to come up with a CIF file that doesn't work!  They are
> surprisingly tricky.
>
> On Wed, Aug 9, 2023 at 9:51 AM Mangold, Stefan (IPS) <
> stefan.mangold at kit.edu> wrote:
>
> Dear all,
>
> i have some cif files, which doesn’t work on larch. One example is KBi2,
> which works well on Artmenis with feff6. The same file (and also the cifs
> found in the database) won't work on larch (not with feff 6 nor feff8).
> There is no error message displayed -> just, that feff is started.
>
> ########
> ###
> # Run Feff in folder:
> /Users/Name/.larch/feff/Bi1_L3_Bismuth_potassium__2_1__cif200012_13
> ###
> #######
>
> no result even after hours.
>
> Any ideas?
>
> Best regards
>
> Stefan
>
>
>
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> --
> --Matt Newville <newville at cars.uchicago.edu> 630-327-7411
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-- 
--Matt Newville <newville at cars.uchicago.edu> 630-327-7411
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