[Ifeffit] Conflicting FEFF calculation

Ashis Biswas ashis at kth.se
Mon Mar 27 10:02:46 CDT 2017


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 2017-03-24 16:22, Bruce Ravel wrote:
> 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
>

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