SS

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SS index ipot deg rss

The SS card can only be used with the OVERLAP card when the atomic structure is unknown, but the distance and coordination numbers are known, and one wants to generate an approximate EXAFS contribution. Thus the pathfinder cannot be used in this case. Instead, the user has to specify explicitly the single scattering paths and their degeneracy. The OVERLAP card must be used to construct the potentials for use with the SS card. The parameters are:

index
The shell index and label used for the ‘feffNNNN.dat’ file name
ipot
The unique potential index identifying the unique potential of the scattering atom.
deg
The degeneracy (or multiplicity) of the single scattering path.
rss
The distance to the central atom.


This information is used to write the file ‘paths.dat’ and is not needed when the ATOMS card is used. To generate single scattering paths with ATOMS, use NLEG 2.

* index ipot deg rss generate single scattering results
SS 19 1 48 5.98 parameters for 19th shell of Cu
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