Dear Bruce,

Thank you very much for your reply. Here I am attaching two Artemis projects files (TAA_TPA and TPA_TAA), named according to their order of import. In my computer the paths for TAA are different in two project files. For example, i) in TAA_TPA project the Reff for three single scattering paths of O (@O1.1; @O3.1, and @O5.1) are different to that in TPA_TAA project, ii) the single scattering path @C5.1 (path number 6) at Reff of 2.682 A0 in TAA_TPA project is missing in TPA_TAA project, and so on.

I am also attaching the papers from where the coordinates for TAA and TPA are obtained: TAA (Kamenar et al., 1993: tables 1 & 2; Fig. 1) and TPA (Pappalardo et al., 1983: Table 1; Fig. 1).

With regards,

Ashis

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