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POLARIZATION+CFAVERAGE
Dear feff users,
I'd like to ask you few questions about the correct use of the POLARIZATION
and the CFAVERAGE cards. In particular, how should one employ the
POLARIZATION card in systems where more than one atom sites are present?
Should one calculate the XANES spectra by first running feff8.20 with the
CFAVERAGE card and then plug the POLARIZATION card? or is it possible to
specify the two cards at the same time in the datafile? Which is the correct
procedure to follow in order to get a XANES spectra that accounts for the
configurational average around the different atom sites and the effects of
the polarization?
One last question: I tried to use the CFAVERAGE without the potential index 0
in the input file but I always got the same errorr (No atoms or overlap cards
for unique pot 0 Cannot calculate potentials). Please note that the
user guide clearly says that it it not necessary to have the potential index
0 when using the CFAVERAGE card (top of p.10 of the manual). On the other
hand when specifying the configurational average for all the atoms with
potential index 2 (i.e. CFAVERAGE 2 0 0) the calculation ends without
writing the xmu.dat file. I guess I'm doing something wrong, any comments or
suggestions will be highly appreciated!!
All the best,
Maurizio