[Ifeffit] Conflicting FEFF calculation

[Bruce Ravel]

On 03/21/2017 09:10 AM, Ashis Biswas wrote:
> I have a problem of conflicting FEFF calculation for
> tris(acetate-O)arsenic [As(OCOCH3)3] (TAA) and tris(phenyl thio)arsenic
> [As(SC6H5)3] (TPA); respective cif and atom input files are attached. In
> Artemis, when I import TAA after TPA, the paths obtained for TAA from
> FEFF calculation are different compared to the scenario when I import
> and calculate the path for TAA at first. The problem is similar in both
> computers with Windows 7 home premium 64 bit operating system and 0.9.24
> version of Demeter and Windows 7 professional 32 bit operating system
> and 0.9.25 version of Demeter.
>
> I have even tried a scenario, where I discarded both FEFF objects after
> getting inconsistent results for TAA and then imported TAA at first
> without restarting Artemis and I got wrong paths again, indicating
> software can remember from last calculation. Any explanation for this
> problem will be deeply appreciated.
>

I don't observe this using the input data you supplied and the recipes 
you describe.

I have no idea what TAA is supposed to look like, but the atoms list and 
the path list are identical regardless of the order in which I import 
your two files.

You will need to find a way to demonstrate to me better how to see what 
you are seeing.  Perhaps if you saved Artemis project files that I could 
then open on my own computer....

B

-- 
  Bruce Ravel  ------------------------------------ bravel at bnl.gov

  National Institute of Standards and Technology
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