Dr Newville,

Thank you for your reply.

My first question is that I did not find the atoms.inp file in the demeter installer. If that is true, where can I get the atoms.inp file?

Anyway, I did copy and paste the atoms.inp file of an old version of Artemis from my colleague's PC. I followed the Artemis intruction video for fitting Au foil data. I filled the crystal lattice information, run atoms, and Feff calculation. Finally I clicked the Fit button and I got the error message that I attached. Now here is my second question. What can I do to successfully Fit without errors? Do you have any idea from the error message?

Sincerely

Kug-Seung Lee

------------ 원본 메일 내용 ------------
보낸 사람 : "Matt Newville"<newville@cars.uchicago.edu>
받는 사람 : "XAFS Analysis using Ifeffit" <ifeffit@millenia.cars.aps.anl.gov>
메일 제목 : Re: [Ifeffit] Questions for Artemis fit
보낸 날짜 : Mon, 18 Aug 2014 07:14:05 -0500
 

Hi

On Mon, Aug 18, 2014 at 3:01 AM, 이국승 <lks3006@postech.ac.kr> wrote:

Dear,

I am a biginer in this area and I have two stupid questions.

I met a problem while I was trying to fit a Au foil data using Artemis following the process of 'Artemis instruction videos' which (I guess) was made by Bruce.

I followed exactly the same procedure as the 'Artemis instruction video'. But, when I click the Fit button, a popup window appeared with some error messages. The image of the popup window is attached.

Before I met this problem, I could not load the 'atoms.inp' when I clicked the 'Import crystal data or a Feff calculation' button. The atoms.inp file does not exist in any place of my PC. I installed demeter again, and nothing different. So, I did copy and paste the atoms.inp file from one of the old version Artemis installed my colleague's PC. Does demeter installer file not contain atoms.inp file?

It does not.   Was there a second question?

You definitely need to have a Feff calculation to do the fit, and an atoms.inp file is a reasonable way to start that.   You need to run the Feff calculation and select some paths from that calculation. 

Of course, it's hard for us to tell which steps in the video you did or did not "follow exactly".  You need to run Feff,  have a Path defined and selected as "use for this fit', and the parameters used for this Path need to all be defined.

--Matt

 

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