TITLEFEFF8 Documentation

FEFF8

The FEFF Project
Department of Physics
University of Washington
Version 8

Abstract:

Ab initio self-consistent real space multiple-scattering code for simultaneous calculations of x-ray-absorption spectra and electronic structure. Output includes extended x-ray-absorption fine structure (EXAFS), full multiple scattering calculations of x-ray absorption near edge structure (XANES), and projected local densities of states (LDOS). Spin dependent calculations of x-ray magnetic circular dichroism (XMCD) and spin polarized x-ray absorption spectra (SPXAS and SPEXAFS) are also possible, but less automated.

This work has been supported in part by grants from the United States Department of Energy and by the University of Washington Office of Technology Transfer. FEFF is copyright ©\ 1992-1999, The FEFF Project, Department of Physics, University of Washington, Seattle, WA 98195-1560

This document is copyright © 1999 by A. Ankudinov, B. Ravel, and J.J. Rehr.

Permission is granted to reproduce and distribute this document in any form so long as the copyright notice and this statement of permission are preserved on all copies.

 

• Contents
• Synopsis
• Input File Controls
  • Complete list of FEFF8 control cards
  • Main Control Cards
  • POT: Scattering potentials
  • XSPH: Cross-section and phase shifts
  • FMS: Full multiple scattering
  • PATHS: Path enumeration
  • GENFMT: XAFS parameters
  • FF2CHI: XAFS spectrum
• Output Files
  • Input and Output Files
  • Descriptions of output files
    • Intermediate output files
    • Diagnostic files from XSPH
    • Main output data
    • Variables in the EXAFS formula
  • Program control using intermediate output files
    • Using 'path00.dat'
    • Using 'list.dat'
• Calculation Strategies and Examples
  • General comments
  • EXAFS calculation
    • SF Molecule
    • Solids
      • Cu metal
      • YBCO High-Tc superconductor
    • Estimate of S
    • Configuration averaging over absorbers
    • Adding self-consistency
  • XANES calculations
    • Additional difficulties
    • GeCl Molecule
    • Solid
    • Absolute cross-section
• Copyright Information, Restrictions and License
  • Restrictions and license information
  • ADDENDUM: Government Copyrights
• Installation Instructions
  • UNIX
  • MS-DOS, Win9x, and Win-NT
  • Macintosh
  • VMS
  • NeXT
• References
• Code Variables and Dimensions
• Changes From FEFF 7
• Trouble-Shooting FEFF Problems
• Advanced applications
  • Spin dependent calculations
    • General description
    • XMCD
    • SPXAS
• About this document ...