Your feff inp has a Sn atom 2Ang away from your absorbing Sn. Should that be substituting for a Ge at ~2.6Ang instead? 2Ang is too short a distance for Sn-Sn metallic/covalent...2.8 - 3.0 would be more reasonable. * x y z ipot tag distance occupancy -0.000000 0.000000 0.000000 0 Sn(abs) 0.00000 *1 -1.379100 1.447800 0.075150 1 Sn 2.00092 *1 1.483650 -1.502850 1.483200 2 Ge 2.58063 *1 1.528650 1.506600 -1.445400 2 Ge 2.58762 *1 -1.487700 -1.531050 -1.488750 2 Ge 2.60264 *1 -1.423050 1.539600 1.552350 2 Ge 2.60868 *1 On 2024-12-04 12:38 p.m., Anis Attiaoui via Ifeffit wrote:
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: ‘’ ZjQcmQRYFpfptBannerStart This Message Is From an External Sender This message came from outside your organization. ZjQcmQRYFpfptBannerEnd
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://urldefense.us/v3/__https://millenia.cars.aps.anl.gov/feff/feffusers/... https://urldefense.us/v3/__https://millenia.cars.aps.anl.gov/feff/feffusers/...
Any suggestions will be tremendously appreciated.
Thank you very much.
Dr. Anis Attiaoui,
*Stanford University, GLAM*
Dept. Material Science and Engineering,
McCullough Building,
476 Lomita Mall, Stanford
California, USA, 94305
Office/shipping: McC-203
Tel: _+1(6__50)485-0501_
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