iphabs nabs rclabs
A ``configuration'' average over the spectra of multiple
absorbing atoms is done if the CFAVERAGE card is used.
CFAVERAGE currently assumes phase transferability, which
is usually good for EXAFS calculations, but may not be
accurate for XANES. Note that the CFAVERAGE card is currently
unreliable in general, and in particular is
incompatible with the DEBYE card for
options other than the correlated Debye model (
Default values are iphabs=0, nabs=1,
means to consider an
infinite cluster size).
potential index for the type of absorbing atoms
over which to make the configuration average (any potential index is allowed).
the configuration average is made over
the first nabs absorbers in the `feff.inp' file of
type iphabs. You do not need to have potential of index 0
in your input file when using the CFAVERAGE card, but you must
have the same type of potential for iph=0 and iph=iphabs. The
configurational average is done over ALL atoms of type
iphabs, if nabs is less than or equal to zero.
radius to make a small atom list from a
bigger one allowed in `feff.inp'. Currently the parameter
controlling the maximum size of the list, natxx, is set to
100,000, but this can be increased. The pathfinder will choke on too
big an atoms list. You must choose rclabs to have fewer
than 1,000 atoms in the small atom list. If your cluster is less 1,000
atoms simply use rclabs=0 or negative always to include
*average over all atoms with iph=2 in feff.inp with less than 1000 atoms
CFAVERAGE 2 0 0