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/msg00255.html__;!!G_uCfscf7eWS!fvHQb0nxllgYu-SSz354Igq35CXW1gvCHSsL4yGFfDNF4GhnQ-gsvM1StVpo1hzYtxShy_fDjSBjx1ML_PAkTKsuLol1kMub66v3UAs$
<https://urldefense.us/v3/__https://millenia.cars.aps.anl.gov/feff/feffusers/msg00255.html__;!!G_uCfscf7eWS!d4zCEY4ekn5zZel7Bu4LVMYWoUXb0ztBEVVdZtvXcqAiiCGMkRPs5D8XlhasK96Dh4qDBC_f6dhx-e5ZHS0gvof8CvZVJKY$>
Any suggestions will be tremendously appreciated.
Thank you very much.
Dr. Anis Attiaoui,
*Stanford University, GLAM*
Dept. Material Science and Engineering,
McCullough Building,
476 Lomita Mall, Stanford
California, USA, 94305
Office/shipping: McC-203
Tel: _+1(6__50)485-0501_
Web: https://urldefense.us/v3/__https://mcintyre.stanford.edu__;!!G_uCfscf7eWS!fvHQb0nxllgYu-SSz354Igq35CXW1gvCHSsL4yGFfDNF4GhnQ-gsvM1StVpo1hzYtxShy_fDjSBjx1ML_PAkTKsuLol1kMub9lu0RTA$
<https://urldefense.us/v3/__https://mcintyre.stanford.edu/__;!!G_uCfscf7eWS!d4zCEY4ekn5zZel7Bu4LVMYWoUXb0ztBEVVdZtvXcqAiiCGMkRPs5D8XlhasK96Dh4qDBC_f6dhx-e5ZHS0gvof8gJt6uVY$>
ifeffit mailing list:https://urldefense.us/v3/__https://millenia.cars.aps.anl.gov/mailman3/lists/ifeffit.millenia.cars.aps.anl.gov/__;!!G_uCfscf7eWS!fvHQb0nxllgYu-SSz354Igq35CXW1gvCHSsL4yGFfDNF4GhnQ-gsvM1StVpo1hzYtxShy_fDjSBjx1ML_PAkTKsuLol1kMubM2tNdTs$
to unsubscribe, send mail toifeffit-le...@millenia.cars.aps.anl.gov
ifeffit mailing list:
https://millenia.cars.aps.anl.gov/mailman3/lists/ifeffit.millenia.cars.aps.anl.gov/
to unsubscribe, send mail to ifeffit-le...@millenia.cars.aps.anl.gov
