Feff

John Rehr, jjr@phys.washington.edu

Ab initio Multiple-Scattering X-ray Absorption Fine Structure and X-ray Absorption Near Edge Structure Code Copyright 1992,1993, FEFF Project, Department of Physics, FM-15 University of Washington, Seattle, WA 98195

1. Chapter 1: Synopsis -- PLEASE READ THIS ENTIRE SECTION

2. Conceptual description

• 2.1 Scattering potential and phase shift code, POTPH
• 2.2 Path enumeration, PATHS
• 2.3 Scattering amplitude and other XAFS parameter calculation, GENFMT
• 2.4 XAFS spectrum calculation, FF2CHI
• 2.5 Calculation Strategy

3. Program and file structure

• 3.1 Table 3.1
• 3.2 Scattering potential and phase shift code, POTPH
• 3.3 Path enumeration, PATHS
• 3.4 Scattering amplitude and other XAFS parameter calculation, GENFMT
• 3.5 XAFS spectrum calculation, FF2CHI

4. Chapter 4: Input file and FEFF commands

• 4.1 File format
• 4.2 Complete list of feff.inp keywords

5. Chapter 5: Run Control Options

• 5.1 Paths.dat
• 5.2 Files.dat

6. Chapter 6: Output files

• 6.1 phase.bin
• 6.2 paths.dat
• 6.3 crit.dat
• 6.4 geom.dat
• 6.5 files.dat
• 6.6 chi.dat
• 6.7 feffNNNN.dat
• 6.8 Diagnostic files from POTPH
• 6.9 xsect.bin and xmu.dat files
• 6.10 Variables in output files and in calculation of XAFS

7. Appendix A. Copyright Information, Restrictions and License

• 7.1 Restrictions and License Information
• 7.2 ADDENDUM: Government Copyrights (DO NOT DELETE)

8. Appendix B. Installation Instructions

• 8.1 PC users:
• 8.2 MAC users:

9. Appendix C. References

10. Appendix D. Sample input files

• 10.1 SF6 Molecule

11. SF6 Molecule

• 11.1 Cu fcc metal, 4 shells
• 11.2 YBCO High-Tc superconductor

12. Appendix E. Code Variables, Dimensions and Descriptions

• 12.1 dim.h:
• 12.2 arrays.h:
• 12.3 lambda.h:
• 12.4 pdata.h:

13. Appendix F. Changes from FEFF 5.04

14. Appendix G. Trouble-shooting FEFF problems

• 14.1 FEFF Bug and Error Report