[Ifeffit] Conflicting FEFF calculation

Ashis Biswas ashis at kth.se
Mon Apr 3 15:46:24 CDT 2017

Dear Bruce,

Sorry for late reply. I wanted to test in another computer before 
replying. Unfortunately, this time also I got different results for TAA. 
Following is the click by click description of what I am doing to arrive 
in this state:

Double click on “Atemis” shortcut on desktop => Click “add” in the Feff 
calculation tab => Open “TPP” Atom input file from desktop=> Click “Run 
Atom” => Click “Run Feff” => Click “add” in the Feff calculation tab => 
Open “TAA” CIF file from desktop=> Click “Run Atom” => Click “Run Feff”

I am sorry for killing your time. Actually, I am very much new in this 
field and therefore I really want to be sure that what I am doing for 
importing object for feff calculation is correct or not. Thank you very 
much for your support.

With regards,


On 2017-03-28 16:13, Bruce Ravel wrote:
> 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

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