On Fri, Sep 13, 2019, 11:58 AM Farideh Jalilehvand <faridehj@ucalgary.ca> wrote:

Hi everyone,

I am trying to do EXAFS data analysis using Artemis and FEFF 8.

To do so, I have followed these steps:

Changed FEFF executable file path
Changed Process from Demeter to FEFF8

FEFF 8.10 runs, but it does not generate paths that I can pick for fitting.

The console shows that paths have been found, but does not write it.

When I run FEFF outside the Artemis program, it does write the paths as the PRINT card in FEFF.inp file is set at (PRINT 1 1 1 3).

So, greatly appreciate if you can help me finding a solution for this problem.

I believe that feff8 wants 6 numbers in the control and print statements. I think you can just add some zeros there and it will probably work

Kind regards,

Farideh

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

Farideh Jalilehvand, Ph.D.

Associate Professor, and Associate Head (Undergraduate)

Department of Chemistry, University of Calgary

2500 University Dr. NW, Calgary, AB T2N 1N4, Canada

Tel: (403) 220-3855 / 220-5353│E-mail: faridehj@ucalgary.ca

URL: http://www.chem.ucalgary.ca/research/groups/faridehj/

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