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FEFF9 is an ab initio self-consistent multiple-scattering code for simultaneous calculations ofexcitation spectra and electronic structure.The approach builds in core-hole effects and can include local fields (TDLDA). Output includes extended x-ray-absorption fine structure (EXAFS), full multiple scattering calcula-tions of various x-ray absorption spectra (XAS) and projected local densities of states (LDOS).The spectra include x-ray absorption near edge structure (XANES), x-ray natural and magnetic circular dichroism (XNCD and XMCD), spin polarized x-ray absorption spectra (SPXASand SPEXAFS), non-resonant x-ray emission spectra (XES), the x-ray scattering amplitude(Thomson and anomalous parts), and electron energy loss spectroscopy (EELS).This work has been supported in part by grants from the U.S. Department of Energy and bythe University of Washington Office of Technology Transfer. FEFF is copyright © 1992–2009,The FEFF Project, Department of Physics, University of Washington, Seattle, WA 98195-1560.
This wiki version of the FEFF9 documentation was last updated January 2012. Generally, the pdf version of the documentation is the most accurate and most up-to-date source of information on FEFF9.
- Need for SCF and additional difficulties for XANES
- GeCl4 Molecule
- Solid: XANES and LDOS
- Absolute cross-section
- Notes on using a .cif file
- Using the file reciprocal.inp
- Converging the k-mesh
- EXAFS and EXELFS
- Using crystal symmetry
- Example Input Files
FEFF9 Control Cards
- ATOMS - POTENTIALS - RECIPROCAL - REAL - CIF - LATTICE - TARGET - TITLE / RMULTIPLIER - SGROUP - COORDINATES / CFAVERAGE - OVERLAP - EQUIVALENCE
- EXAFS - XANES - ELNES - EXELFS - LDOS / ELLIPTICITY - MULTIPOLE - POLARIZATION / DANES - FPRIME - NRIXS - XES - XNCD
FEFF Program Control Cards
- AFOLP - EDGE - HOLE - COREHOLE - S02 / CHBROAD - EXCHANGE - CONFIG - FOLP - NOHOLE - RGRID - SCF - UNFREEZEF - CHBROAD - CHSHIFT - CHWIDTH - EGAP - EPS0 - INTERSTITIAL - ION - JUMPRM - EXTPOT - SPIN - NUMDENS - OPCONS - PREPS - RESTART - SCREEN - SETEDGE