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FEFF6 calculates wave phase shifts, effective scattering amplitudes and single and multiple scattering curved XAFS and XANES spectra, including polarization dependence, for clusters of atoms (Z < 95).

The calculation is automated and done sequentially in four steps:

  1. The scattering potentials, phase shifts, dipole matrix elements and absolute energies are calculated (module POTPH, potentials and phases)
  2. The scattering paths for the cluster are enumerated. (module PATHS)
  3. The effective scattering amplitudes and other XAFS parameters are calculated for each scattering path. (module GENFMT, general-path F-matrix calculation)
  4. The XAFS parameters from one or more paths are combined to calculate a total XAFS spectrum. (module FF2CHI, scattering amplitude to chi, feff is the effective curved wave scattering amplitude)

For details on use of the code, examples and suggestions on calculation strategies, see sections 2, 3 and 4. For details about the algorithms used see the discussion on the appropriate module in section 2 and, for more detail, the published references in Appendix C.

FEFF is written in ANSI FORTRAN 77, with the non-standard extension of double precision complex (complex*16) variables. It requires about 3 megabytes of available memory to run. See Appendix B for complete installation instructions.

FEFF6 is copyright protected software and users must obtain a license from the University of Washington Office of Technology Transfer for its use. See Appendix A for complete copyright notice.

Please cite FEFF if the code or its results are used in published work. See Appendix C for a list of appropriate citations.

The main authors of FEFF6 are:

S. I. Zabinsky

University of Washington, - (206) 543-0435

J. J. Rehr

University of Washington, - (206) 543-8593

A. Ankudinov

University of Washington, - (206) 543-0435

R. C. Albers

Los Alamos National Laboratory, - (505) 665-0417

Please contact us concerning any problems with the code; see Appendix G for trouble-shooting hints and problem/bug reports.

Part of the original FEFF3 code was developed in collaboration with J. Mustre de Leon and is still part of FEFF5 and FEFF6. The authors thank the users of the experimental version of this code and especially M. Newville and B. Ravel for comments and suggestions.

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