[Ifeffit] Conflicting FEFF calculation

Bruce Ravel bravel at bnl.gov
Tue Mar 28 09:13:12 CDT 2017

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.


  Bruce Ravel  ------------------------------------ bravel at 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/
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  Demeter:     http://bruceravel.github.io/demeter/

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