[Ifeffit] problem with running feff while working your ZnO example file

Scott Calvin scalvin at slc.edu
Wed Mar 28 19:07:06 CDT 2007

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 at 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 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 at agni.phys.iit.edu
>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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