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

[Mangold, Stefan (IPS)]

Am 09.08.2023 um 17:17 schrieb Matt Newville <newville at cars.uchicago.edu<mailto: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<mailto: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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