ihole s02

The HOLE card is equivalent to the EDGE card, but the shell is specified by a hole-code index. It includes the amplitude reduction factor $S_0^2$ just as the EDGE card does. If the entry for $S_0^2$ is less than 0.1, then $S_0^2$ will be estimated from atomic overlap integrals. Experimental values of $S_0^2$ are typically between 0.8 and 1.0. The defaults if the HOLE card is omitted are ihole=1 for the $K$ shell and $S_0^2$=1. The hole codes are shown in Table 2.2, however, note that FEFF will not accept ihole=0 and one must use the NOHOLE card instead to calculate without the core-hole.

For $\texttt{ihole}>4$, the core-hole lifetime parameter ( $\gamma_{\textrm{ch}}$) 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 ( $\gamma_{\textrm{ch}} = 0.1 + 2\cdot\mathtt{vi0}$).

  * K-shell core hole, S02 estimated by overlap integrals
  HOLE  1   0.0

Table 2.2: Available hole codes. The entries in the columns marked edge are written as they are recognized by the EDGE card. Index 0, NO, is the no hole option described in the NOHOLE card.
index edge index edge index edge index edge
0 NO 7 M3 14 N5 21 O5
1 K 8 M4 15 N6 22 O6
2 L1 9 M5 16 N7 23 O7
3 L2 10 N1 17 O1 24 P1
4 L3 11 N2 18 O2 25 P2
5 M1 12 N3 19 O3 26 P3
6 M2 13 N4 20 O4