We have made some minor changes to the input files and code. For complete descriptions of the new cards and modifications of old ones, see section III. With the exception of POLARIZATION and XANES capabilities, and improved path finder and degeneracy checks, FEFF 6 is nearly identical to FEFF5.
Two cards are no longer recognized. These are:
There are several changes and new options. These are:
Adds real and imaginary part to energy
The importance criteria are now formulated differently
Code now uses complex momentum in Debye-Waller factors by default
Max number of energy grid points (replaces KLIMIT)
The path finder criteria are now formulated differently
Several new options
Now has optional labels for unique potentials
XANES spectra, absolute energies and Atomic Background absorption can be calculated with the new option
Polarization dependent feff can be calculated with the help of the following new cards:
Specifies polarization vector
Ellipticity and direction of the incident beam for the elliptical polarization.