NOHOLE

From FEFF

Useful

NOHOLE

This card roughly simulates the effect of complete core-hole screening. It is useful to test the final state rule for calculated XAS, and to compare with other calculations (such as band structure or other codes) that do not have a core hole. The code will use the final states specified by the HOLE or EDGE card for the matrix element calculation — the NOHOLE card will cause feff to calculate potentials and phase shifts as if there is no core-hole. For dDOS and LII or LIII absorption calculations, for example, NOHOLE often gives better agreement for white line intensities. Conversely NOHOLE tends to give poor XANES intensities for K-shell absorption in insulators.

It is now recommended to use the COREHOLE card instead. However, old `feff.inp' files with NOHOLE will still work.

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