\contentsline {chapter}{\numberline {1}Synopsis}{1}{chapter.1}
\contentsline {chapter}{\numberline {2}Input File Control Cards}{5}{chapter.2}
\contentsline {section}{\numberline {2.1}Complete List of FEFF8 Control Cards}{6}{section.2.1}
\contentsline {section}{\numberline {2.2}Main Control Cards}{8}{section.2.2}
\contentsline {section}{\numberline {2.3}POT: Scattering Potentials}{12}{section.2.3}
\contentsline {section}{\numberline {2.4}XSPH: Cross-section and Phase Shifts}{21}{section.2.4}
\contentsline {section}{\numberline {2.5}FMS: Full Multiple Scattering}{25}{section.2.5}
\contentsline {section}{\numberline {2.6}PATH: Path Enumeration}{28}{section.2.6}
\contentsline {section}{\numberline {2.7}GENFMT: XAFS Parameters}{30}{section.2.7}
\contentsline {section}{\numberline {2.8}FF2X: XAFS Spectrum}{32}{section.2.8}
\contentsline {chapter}{\numberline {3}Input and Output Files}{34}{chapter.3}
\contentsline {section}{\numberline {3.1}Module Input and Output Files}{34}{section.3.1}
\contentsline {section}{\numberline {3.2}Descriptions of Output Files}{36}{section.3.2}
\contentsline {subsection}{\numberline {3.2.1}Intermediate Output Files}{36}{subsection.3.2.1}
\contentsline {subsection}{\numberline {3.2.2}Diagnostic Files}{37}{subsection.3.2.2}
\contentsline {subsection}{\numberline {3.2.3}Main Output Data}{38}{subsection.3.2.3}
\contentsline {subsection}{\numberline {3.2.4}Variables in the EXAFS and XANES Formulae}{38}{subsection.3.2.4}
\contentsline {section}{\numberline {3.3}Program Control Using Intermediate Output Files}{39}{section.3.3}
\contentsline {subsection}{\numberline {3.3.1}Using `\texttt {paths.dat}'}{39}{subsection.3.3.1}
\contentsline {subsection}{\numberline {3.3.2}Using `\texttt {list.dat}'}{40}{subsection.3.3.2}
\contentsline {subsection}{\numberline {3.3.3}Using `\texttt {geom.dat}'}{40}{subsection.3.3.3}
\contentsline {chapter}{\numberline {4}Calculation Strategies and Examples}{41}{chapter.4}
\contentsline {section}{\numberline {4.1}General Comments}{41}{section.4.1}
\contentsline {section}{\numberline {4.2}EXAFS Calculation}{42}{section.4.2}
\contentsline {subsection}{\numberline {4.2.1}SF$_6$ Molecule}{42}{subsection.4.2.1}
\contentsline {subsection}{\numberline {4.2.2}Solids}{42}{subsection.4.2.2}
\contentsline {subsubsection}{Cu metal}{42}{section*.2}
\contentsline {subsubsection}{YBCO High-Tc superconductor}{43}{section*.3}
\contentsline {subsection}{\numberline {4.2.3}Estimate of S$_0^2$}{44}{subsection.4.2.3}
\contentsline {subsection}{\numberline {4.2.4}Configuration Averaging Over Absorbers}{44}{subsection.4.2.4}
\contentsline {subsection}{\numberline {4.2.5}Adding Self-consistency}{44}{subsection.4.2.5}
\contentsline {section}{\numberline {4.3}XANES Calculations}{45}{section.4.3}
\contentsline {subsection}{\numberline {4.3.1}Need for SCF and Additional Difficulties for XANES}{45}{subsection.4.3.1}
\contentsline {subsection}{\numberline {4.3.2}GeCl$_4$ Molecule}{46}{subsection.4.3.2}
\contentsline {subsection}{\numberline {4.3.3}Solid: XANES and $\ell $DOS}{46}{subsection.4.3.3}
\contentsline {subsection}{\numberline {4.3.4}Absolute Cross-section}{47}{subsection.4.3.4}
\contentsline {section}{\numberline {4.4}Spin-dependent Calculations}{47}{section.4.4}
\contentsline {subsection}{\numberline {4.4.1}General Description}{47}{subsection.4.4.1}
\contentsline {subsection}{\numberline {4.4.2}XMCD for the Gd L1 edge }{50}{subsection.4.4.2}
\contentsline {subsection}{\numberline {4.4.3}SPXAS}{51}{subsection.4.4.3}
\contentsline {section}{\numberline {4.5}Elastic Scattering Amplitudes}{52}{section.4.5}
\contentsline {section}{\numberline {4.6}X-ray Emission Spectra XES}{52}{section.4.6}
\contentsline {section}{\numberline {4.7}Calculation of EELS}{53}{section.4.7}
\contentsline {section}{\numberline {4.8}Local Field and Core-hole Effects (PMBSE, TDDFT)}{53}{section.4.8}
\contentsline {chapter}{\numberline {A}Copyright Information, Restrictions and License}{54}{appendix.A}
\contentsline {section}{\numberline {A.1}Restrictions and License Information}{54}{section.A.1}
\contentsline {section}{\numberline {A.2}ADDENDUM: Government Copyrights}{54}{section.A.2}
\contentsline {section}{\numberline {A.3}FEFF8 LICENSE}{55}{section.A.3}
\contentsline {chapter}{\numberline {B}Installation Instructions}{57}{appendix.B}
\contentsline {section}{\numberline {B.1}UNIX}{58}{section.B.1}
\contentsline {section}{\numberline {B.2}CRAY, SGI-CRAY, and CDC UNIX}{59}{section.B.2}
\contentsline {section}{\numberline {B.3}MS-DOS, WIN-NT,9X,ME,2K, etc}{59}{section.B.3}
\contentsline {section}{\numberline {B.4}Macintosh}{60}{section.B.4}
\contentsline {section}{\numberline {B.5}Other Machines: VMS, NEXT, etc}{60}{section.B.5}
\contentsline {chapter}{\numberline {C}References}{61}{appendix.C}
\contentsline {chapter}{\numberline {D}Code Variables and Dimensions}{63}{appendix.D}
\contentsline {chapter}{\numberline {E}Changes From Previous Versions of FEFF}{65}{appendix.E}
\contentsline {chapter}{\numberline {F}Trouble-Shooting FEFF Problems and Bug Reports}{66}{appendix.F}