Hi, I am using feff8.2 (executable downloaded from the web) to calculate the XAFS spectra of a cluster and would like to average over all Ni atoms of the cluster. In the calculation i am also using the XANES and DEBYE cards. When using the cfaverage card with ipot 0 for one of the Ni and ipot 1 for the rest of the Ni atoms, i get the program running but no output xmu.dat file is created. If i use ipot 1 or ipot 0 for all the Ni atoms then i get the complains: XANES: no atoms or overlap cards for unic pot 0 can not calculate potentials, etc. (See attached file: feff.inp) RDINP- or XANES: more than one absorbing atom (potential 0) only one absorbing atom allowed RDINP Could you please tell me how i should use the cfaverage card in the feff8.2 version? I attach the input file. thanks, Anna Puig
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feff.inp
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