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13. Appendix F. Changes from FEFF 5.04

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:

CORRECTIONS

Adds real and imaginary part to energy

CRITERIA

The importance criteria are now formulated differently

CSIG

Code now uses complex momentum in Debye-Waller factors by default

NEMAX

Max number of energy grid points (replaces KLIMIT)

PCRITERIA

The path finder criteria are now formulated differently

PRINT

Several new options

POTENTIALS

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:

POLARIZATION

Specifies polarization vector

ELLIPTICITY

Ellipticity and direction of the incident beam for the elliptical polarization.


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