Dear All, While generating the .inp file (attached) of a GeSn DFT structure from a .cif file (attached), I noticed some anomalies in the feff path calculation. In this specific case, we should expect Sn to have 4 nearest neighbors in the first shell. However, when the absorbing (Sn) atom is located on the edge of the supercell, the number of nearest neighbors is reduced to 2, which is non-physical.
The DFT structure was generated with periodic boundary conditions (PBC). My question is the following: Is it possible to incorporate the PBC in the feff calculation process to generate the right scattering paths, especially for atoms absorbers located on the edge of the supercell? I wanted to know if there are any option in larch to deal with this specific case. I am attaching the .cif and the current .inp files that I obtained of GeSn structure. Thank you so much for your help. Best regards, 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(650)485-0501 Web: https://urldefense.us/v3/__https://mcintyre.stanford.edu__;!!G_uCfscf7eWS!eDflXtKT5ZYF_OGKDfQ5lQX0OzAhi8HRmV6XlnXMciek81YqwSiggoI-yD4N-AZkkbW1U0JvADemlUM5y_PSQMZ2_8ropwM$ <https://urldefense.us/v3/__https://mcintyre.stanford.edu/__;!!G_uCfscf7eWS!eDflXtKT5ZYF_OGKDfQ5lQX0OzAhi8HRmV6XlnXMciek81YqwSiggoI-yD4N-AZkkbW1U0JvADemlUM5y_PSQMZ2U4JyIl8$ >
feff.inp
Description: feff.inp
CIF-00485-T300K.cif
Description: CIF-00485-T300K.cif
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