[xkmax xkstep vixan]
The XANES card is used when a calculation of the near edge structure
including the atomic background and absolute energies is desired. All
parameters are optional, and are used to change the output energy mesh
for the XANES calculation. XANES is not calculated unless the XANES card
The XANES calculation is currently limited to the (extended) continuum
spectrum beyond the Fermi level. Thus bound states are not generally
included; however, in molecules weakly bound states that are below the
vacuum but above the muffin-tin zero will show up as resonances. The
absolute energies are based on atomic total energy calculations using
the Dirac-Fock-Desclaux atom code. The accuracy of this approximation
varies from a few eV at low Z to a few hundred eV for very large Z.
The default values are
The maximum value of the XANES calculation. If FMS calculations are
being made, note that these are not accurate beyond about ; for
larger values of , e.g. with the path expansion, FMS must be
This argument specifies the size of the output grid far from the edge.
This argument specifies the energy step of the grid at the edge.
* finer grid for XANES calculation
XANES 6 0.05 0.3