NRIXS

From FEFF

Advanced

NRIXS nq qx qy qz 

Calculate the NRIXS spectrum for given momentum transfer ~q. Currently, nq must be set either to any negative value to calculate a spherical average over q-vectors of fixed length qx (qy and qz ignored) ; or set to 1 to calculate for the q-vector qx qy qz. Future versions of feff will support nq > 1. Further options are available through the LDEC and LJMAX cards.

NRIXS -1 0.5 0.0 0.0 * spherical average
NRIXS 1 0.2 0.2 0.1 * orientation-sensitive