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 S^2_0 just as the EDGE card does. If the entry for S^2_0 is less than 0.1, then S^2_0 will be estimated from atomic overlap integrals. Experimental values of S^2_0 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^2_0=1. 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 (\gamma_{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_{ch}\,\! = 0.1 + 2 ยท vi0).

* K-shell core hole, S02 estimated by overlap integrals
HOLE 1 0.01

See also: EDGE, S02

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