[Ifeffit] save Artemis project and cannot find Path List information when reopen

huyanyun at physics.utoronto.ca huyanyun at physics.utoronto.ca
Fri Aug 29 12:15:54 CDT 2014


File received. Thank you very much Bruce.

Yanyun
Quoting Bruce Ravel <bravel at bnl.gov>:

> On 08/29/2014 11:12 AM, huyanyun at physics.utoronto.ca wrote:
>> I was trying to figure out the absorber's occupancy sites. As I tried
>> one of the possible site I didn't get a good fit or it seems I am in the
>> wrong track, I went back to change the atom's coordination in Feff.inp,
>> assuming a displacement, then re-run feff and do fitting again.
>>
>> As this would be problem, I will not do this again, instead, I will load
>> more .cif files and run all Feff before I do fitting.
>
> It was my intent that what you want should be done by populating the
> list of Feff calculations -- a separate Feff window for each time you
> run Feff.  I am sorry for your frustration, it's hard for me to
> anticipate all the ways that Artemis -- a rather complicated program
> -- can be used.
>
> Attached is a project file containing only the most recent fit from
> the project file you sent.  It loads and will run the fit to
> completion with a non-ridiculous result.  That said, I had to make
> some assumptions about your intent in the fitting model, so you should
> examine the fit carefully.  Hopefully it will help you recover at
> least some of your lost hard work.
>
> I should also say that producing the attached project file was
> time-consuming and tedious -- it's not a service that i want to
> provide.
>
> I am about to make a change to Artemis that will make it so you cannot
> rerun Feff once you begin building a fitting model.  Hopefully that
> will, in the future, obviate the problem you and Matt report.  For
> now, the work-around is to have the discipline not to re-run Feff.
>
> B
>
> -- 
>  Bruce Ravel  ------------------------------------ bravel at bnl.gov
>
>  National Institute of Standards and Technology
>  Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2
>  Building 535A
>  Upton NY, 11973
>
>  Homepage:    http://bruceravel.github.io/home/
>  Software:    https://github.com/bruceravel
>  Demeter:     http://bruceravel.github.io/demeter/






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