FEFF Documentation
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Abstract
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.
Synopsis
Acknowledgements and history
The FEFF Users Guide
Tutorial
Calculating Material Properties with FEFF
General Comments
Running FEFF
Calculating the potential and phase shifts
Calculating the Density of States
Calculating the Multiple Scattering Green's function
EXAFS calculation
XANES calculations
- Need for SCF and additional difficulties for XANES
- GeCl4 Molecule
- Solid: XANES and LDOS
- Absolute cross-section
Spin dependent calculations
Elastic Scattering Amplitudes
X-ray Emission Spectra XES
Calculation of EELS
NRIXS Calculation
Local Field and Core-hole Effects (PMBSE, TDDFT)
K-space FEFF
- Notes on using a .cif file
- Using the file reciprocal.inp
- Converging the k-mesh
- EXAFS and EXELFS
- Using crystal symmetry
- Speed
- Example Input Files
Charge Transfer and Charge Counts
Ab initio Debye-Waller factors
Parallel Computing
Cloud Computing
Using the Many-Pole Self Energy (MPSE)
FEFF9 Control Cards
The ‘feff.inp’ file
Complete list of FEFF9 control cards
Structural Information Cards
- ATOMS - POTENTIALS - RECIPROCAL - REAL - CIF - LATTICE - TARGET - TITLE / RMULTIPLIER - SGROUP - COORDINATES / CFAVERAGE - OVERLAP - EQUIVALENCE
Spectrum Information Cards
- EXAFS - XANES - ELNES - EXELFS - LDOS / ELLIPTICITY - MULTIPOLE - POLARIZATION / DANES - FPRIME - NRIXS - XES - XNCD
FEFF Program Control Cards
General Cards
ATOMIC, POT, SCREEN: Scattering potentials
- 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
XSPH: Cross-section and phase shifts
FMS and MKGTR: Full multiple scattering
- FMS / DEBYE / STRFACTORS - BANDSTRUCTURE
PATH: Path enumeration
GENFMT: XAFS parameters
FF2X: XAFS spectrum
SFCONV: Spectral Function Convolution
EELS: Electron Energy Loss Spectrum
Input and Output Files
Data flow
File Reference
Program control using intermediate output files
