\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}{13}{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}{26}{section.2.5}
\contentsline {section}{\numberline {2.6}PATHS: 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 {section}{\numberline {2.9}Optional Modules}{33}{section.2.9}
\contentsline {subsection}{\numberline {2.9.1}LDOS: $\ell $-projected Density of States}{34}{subsection.2.9.1}
\contentsline {subsection}{\numberline {2.9.2}SO2CONV: Spectral Function Convolution}{34}{subsection.2.9.2}
\contentsline {subsection}{\numberline {2.9.3}EELS: Electron Energy Loss Spectrum}{35}{subsection.2.9.3}
\contentsline {chapter}{\numberline {3}Input and Output Files}{38}{chapter.3}
\contentsline {section}{\numberline {3.1}Module Input and Output Files}{38}{section.3.1}
\contentsline {section}{\numberline {3.2}Descriptions of Output Files}{41}{section.3.2}
\contentsline {subsection}{\numberline {3.2.1}Intermediate Output Files}{41}{subsection.3.2.1}
\contentsline {subsection}{\numberline {3.2.2}Diagnostic Files}{43}{subsection.3.2.2}
\contentsline {subsection}{\numberline {3.2.3}Main Output Data}{43}{subsection.3.2.3}
\contentsline {subsection}{\numberline {3.2.4}Variables in the EXAFS and XANES Formulae}{44}{subsection.3.2.4}
\contentsline {section}{\numberline {3.3}Program Control Using Intermediate Output Files}{45}{section.3.3}
\contentsline {subsection}{\numberline {3.3.1}Using `\texttt {paths.dat}'}{45}{subsection.3.3.1}
\contentsline {subsection}{\numberline {3.3.2}Using `\texttt {list.dat}'}{45}{subsection.3.3.2}
\contentsline {subsection}{\numberline {3.3.3}Using `\texttt {geom.dat}'}{45}{subsection.3.3.3}
\contentsline {chapter}{\numberline {4}Calculation Strategies and Examples}{46}{chapter.4}
\contentsline {section}{\numberline {4.1}General Comments}{46}{section.4.1}
\contentsline {section}{\numberline {4.2}EXAFS Calculation}{47}{section.4.2}
\contentsline {subsection}{\numberline {4.2.1}SF$_6$ Molecule}{47}{subsection.4.2.1}
\contentsline {subsection}{\numberline {4.2.2}Solids}{47}{subsection.4.2.2}
\contentsline {subsubsection}{Cu metal}{47}{section*.2}
\contentsline {subsubsection}{YBCO High-Tc superconductor}{48}{section*.3}
\contentsline {subsection}{\numberline {4.2.3}Estimate of S$_0^2$}{49}{subsection.4.2.3}
\contentsline {subsection}{\numberline {4.2.4}Configuration Averaging Over Absorbers}{49}{subsection.4.2.4}
\contentsline {subsection}{\numberline {4.2.5}Adding Self-consistency}{49}{subsection.4.2.5}
\contentsline {section}{\numberline {4.3}XANES Calculations}{50}{section.4.3}
\contentsline {subsection}{\numberline {4.3.1}Need for SCF and Additional Difficulties for XANES}{50}{subsection.4.3.1}
\contentsline {subsection}{\numberline {4.3.2}GeCl$_4$ Molecule}{51}{subsection.4.3.2}
\contentsline {subsection}{\numberline {4.3.3}Solid: XANES and $\ell $DOS}{51}{subsection.4.3.3}
\contentsline {subsection}{\numberline {4.3.4}Absolute Cross-section}{52}{subsection.4.3.4}
\contentsline {section}{\numberline {4.4}Spin-dependent Calculations}{52}{section.4.4}
\contentsline {subsection}{\numberline {4.4.1}General Description}{52}{subsection.4.4.1}
\contentsline {subsection}{\numberline {4.4.2}XMCD for the Gd L1 edge}{55}{subsection.4.4.2}
\contentsline {subsection}{\numberline {4.4.3}SPXAS}{56}{subsection.4.4.3}
\contentsline {section}{\numberline {4.5}Elastic Scattering Amplitudes}{57}{section.4.5}
\contentsline {section}{\numberline {4.6}X-ray Emission Spectra XES}{57}{section.4.6}
\contentsline {section}{\numberline {4.7}Calculation of EELS}{58}{section.4.7}
\contentsline {subsection}{\numberline {4.7.1}General Description}{58}{subsection.4.7.1}
\contentsline {subsection}{\numberline {4.7.2}Running FEFF for EELS}{58}{subsection.4.7.2}
\contentsline {subsection}{\numberline {4.7.3}Using Traditional FEFF Cards for EELS Calculations}{59}{subsection.4.7.3}
\contentsline {subsection}{\numberline {4.7.4}EELS Files}{60}{subsection.4.7.4}
\contentsline {subsection}{\numberline {4.7.5}Computational Details}{61}{subsection.4.7.5}
\contentsline {section}{\numberline {4.8}Local Field and Core-hole Effects (PMBSE, TDDFT)}{61}{section.4.8}
\contentsline {chapter}{\numberline {A}Copyright Information, Restrictions and License}{62}{appendix.A}
\contentsline {section}{\numberline {A.1}Restrictions and License Information}{62}{section.A.1}
\contentsline {section}{\numberline {A.2}ADDENDUM: Government Copyrights}{62}{section.A.2}
\contentsline {section}{\numberline {A.3}FEFF8 LICENSE}{63}{section.A.3}
\contentsline {chapter}{\numberline {B}Installation Instructions}{65}{appendix.B}
\contentsline {section}{\numberline {B.1}UNIX}{66}{section.B.1}
\contentsline {section}{\numberline {B.2}CRAY, SGI-CRAY, and CDC UNIX}{67}{section.B.2}
\contentsline {section}{\numberline {B.3}MS-DOS, WIN-NT,9X,ME,2K, etc}{67}{section.B.3}
\contentsline {section}{\numberline {B.4}Macintosh}{68}{section.B.4}
\contentsline {section}{\numberline {B.5}Other Machines: VMS, NEXT, etc}{68}{section.B.5}
\contentsline {chapter}{\numberline {C}References}{69}{appendix.C}
\contentsline {chapter}{\numberline {D}Code Variables and Dimensions}{71}{appendix.D}
\contentsline {chapter}{\numberline {E}Changes From Previous Versions of FEFF}{73}{appendix.E}
\contentsline {chapter}{\numberline {F}Trouble-Shooting FEFF Problems and Bug Reports}{75}{appendix.F}