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....


 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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