Dear Matt and Community,

I am having a problem related to a specific .inp file when I am trying to generate the inp file from its corresponding cif with feff8. I am attaching the .cif and feff.inp.

The error I am getting is the following:

‘’
Calculating potentials ...

    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

    initial state energy

    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

    : ipot, Norman radius, Muffin tin radius, Overlap

         0  1.49498E+00  1.39776E+00  1.15000E+00

         1  1.20678E+00  8.53844E-01  1.15000E+00

         2  1.56883E+00  1.42805E+00  1.15000E+00

tell authors to INCREASE NOVP

‘’

I did try to run the same cif using ARTEMIS and it worked wo any issues using the feff6L instead of version 8.

Thus, I tried to use the new Larixite ciff2feffinp module and use the feff6L instead of version 8 but I noticed this is not installed yet.

I also found that a similar issue has previously been documented but I didn’t find any clear answers in there.

https://millenia.cars.aps.anl.gov/feff/feffusers/msg00255.html

Any suggestions will be tremendously appreciated.

Thank you very much.