Hi Soma, I am cc'ing this to the ifeffit list, as they may have a better answer than I do. The ZnO tutorial does currently have some problems having to do with variable names that became reserved after it was written. Those problems, though, do not cause the symptom you describe. The output of your feff run is "strange"--it claims to have an Rmax of 0, for instance. I'm not sure what could cause that particular problem; hopefully someone else on the list could help you. To start with, information on your operating system, version of Artemis, etc. might be helpful. --Scott Calvin Sarah Lawrence College At 06:29 PM 3/28/2007, soma@agni.phys.iit.edu wrote:

Hi Scott

I work as a beamline scientist at MRCAT, sector 10 in APS where Bruce and Shelly do their expts and I am trying to learn EXAFS analysis. Bruce showed me your worked out example on ZnO and I was trying to follow it.

I followed your notes till where it says to click the button "Run Feff". When I do that ARtemis palatte gives the following message with red error message at the end. I have copied that below. When I try putting RMAx 5 instead of 6, it still keeps on giving the same message. i checked that nleg was 4 and did not change it.

I closed all programs in my linux based computer but message keeps on appearing. Could you please let me know what I should do to proceed.

Thank you. Soma

Soma Chattopadhyay Beamline Scientist MRCAT Sector 10 Building 433B Advanced Photon Source Argonne National Laboratory 9700 South Cass Avenue, Argonne IL 60439, USA. Phone: 1-630 252 0348 FAX: 1-630 252 0358 Email: soma@agni.phys.iit.edu

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Scott Calvin's ZnO project Calculating potentials and phases... free atom potential and density for atom type 0 free atom potential and density for atom type 1 free atom potential and density for atom type 2 overlapped potential and density for unique potential 0 overlapped potential and density for unique potential 1 overlapped potential and density for unique potential 2 muffin tin radii and interstitial parameters phase shifts for unique potential 0 phase shifts for unique potential 1 phase shifts for unique potential 2 Preparing plane wave scattering amplitudes... nncrit in prcrit 9 Searching for paths... Rmax 0.0000 keep and heap limits 0.0000000 0.0000000 Preparing neighbor table nfound nheap nheapx nsc r Internal path finder limit exceeded -- path list may be incomplete. Paths found 0 (nheapx, nbx 1 0) Eliminating path degeneracies... Plane wave chi amplitude filter 2.31%

Feff's path finder warned of reaching a memory limitation which caused it not to compute the complete list of paths for your cluster. There are two ways to avoid this problem when running Feff. One is to decrease the size of the RMAX parameter in the Feff input data. The other is to have the Feff calculation not consider high order multiple scattering paths. Putting "NLEG 4" in the Feff input data will limit Feff to compute only up to four-legged (triple scattering) paths.

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