Re: [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.mang...@kit.edu> wrote:

>
>
>
> Am 09.08.2023 um 17:17 schrieb Matt Newville :
>
> 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.mang...@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  630-327-7411
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>

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

[Mangold, Stefan (IPS)]

Am 09.08.2023 um 17:17 schrieb Matt Newville 
mailto:newvi...@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) 
mailto:stefan.mang...@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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630-327-7411
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KBi2.cif
Description: KBi2.cif
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Re: [Ifeffit] Larch and calculation of theoretical EXAFS via cif -files

[Matt Newville]

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) 
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
>
>
>
> ___
> Ifeffit mailing list
> Ifeffit@millenia.cars.aps.anl.gov
> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
> Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
>
>

-- 
--Matt Newville  630-327-7411
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Re: [Ifeffit] Larch and calculation of theoretical EXAFS via cif -files

[Mangold, Stefan (IPS)]

calculations are done on a Macbook-Air with the current uptodate OS. 

best regards 

Stefan

> Am 09.08.2023 um 16:51 schrieb Mangold, Stefan (IPS) :
> 
> 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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> Ifeffit mailing list
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[Ifeffit] Larch and calculation of theoretical EXAFS via cif -files

[Mangold, Stefan (IPS)]

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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