On 03/27/2017 11:02 AM, Ashis Biswas wrote:
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).
I agree that the TPA_TAA.fpj project file that you sent me has incorrect data in the Feff tab for TAA. I have not, however, been able to reproduce that here. And not for want of trying -- I spent the last half hour trying to find a way to replicate what you are showing in the TPA_TAA file. Regardless of the order in which I import the two structures and regardless of whether I have discarded and reimported Feff calculations, when I click the "Run Atoms" button on the TAA cif file, I /always/ get the structure from Table 4 in the Kamenar paper. I cannot reproduce the Feff tab that you show in your TPA_TAA project file. I have no idea how you got into the state you show in the TPA_TAA project. It is clear that something went awry, but I don't know if it is an error of the program or of the user. I can't fix a problem I can't observe. I understand that this is not the answer you were looking for. I am simply not seeing the problem you are reporting. B -- Bruce Ravel ------------------------------------ bravel@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/