HOLE
From FEFF
Standard
HOLE ihole s02
The HOLE card is equivalent to the EDGE card, but the shell is specified by a hole-code index. It includes the hole-code index and the amplitude reduction factor
just as the EDGE card does. If the entry for
is less than 0.1, then
will be estimated from atomic overlap integrals. Experimental values of
are typically between 0.8 and 1.0. The defaults if the HOLE card is omitted are ihole=1 for the K shell and
. The hole codes are shown in this table of Hole Codes, however, note that FEFF9 will not accept ihole=0 and one must use the NOHOLE card instead to calculate without the core-hole.
For ihole > 4, the core-hole lifetime parameter (
) is not tabulated in feff and is set equal to 0.1 eV, since the final state losses are then dominated by the self-energy. Use the EXCHANGE card to make adjustments (
= 0.1 + 2 ยท vi0).
* K-shell core hole, S02 estimated by overlap integrals HOLE 1 0.01
