FEFF9


Condensed matter code for modelling x-ray and electron spectroscopies and materials properties. FEFF is an automated program for ab initio multiple scattering calculations of X-ray Absorption Fine Structure (XAFS), X-ray Absorption Near-Edge Structure (XANES) and various other spectra for clusters of atoms. The code yields scattering amplitudes and phases used in many modern XAFS analysis codes, as well as various other properties. in FEFF9 there are several new spectroscopies which can be calculated with FEFF 9, including electron energy loss spectra (EELS) and non-resonant inelastic x-ray scattering (NRIXS). In addition, there are a variety of improvements. These include; (1) ab initio Debye-Waller factors; (2) improved treatment of inelastic losses; (3) an improved treatment of the core-hole interaction; and (4) more accurate treatment of crystalline systems with k-space calculation of the Green's function. FEFF9 comes with the JFEFF GUI.

Website http://www.feffproject.org/
Licenses GNU Lesser General Public License 2.1
Categories Data analysis Sample simulation XAFS Spectroscopies
Software Requirements -
Hardware Requirements -
Platforms Linux Windows
Languages Fortran
Input Formats ASCII
Output Formats ASCII
How-to

Installed on the central cluster. In order to use it, first execute (in any directory)

>source /sware/exp/feff/envar.sh

Then the FEFF programs can be called via:

>feff

or:

>feffmpi N, for the MPI version, where N is the number of nodes

Having sourced the above mentioned shell script one can also launch the GUI (parallel) version of feff via:

>jfeff.command

Readme File in: /sware/exp/feff/current/Readme_ESRF.txt

Documentation / Tutorials

Documentation: http://www.feffproject.org/feffproject-feff-documentation.html

References

Phys. Chem. Chem. Phys., 12, 5503-5513 (2010) J.J. Rehr, J.J. Kas, F.D. Vila, M.P. Prange, K. Jorissen, " Parameter-free calculations of x-ray spectra with FEFF9"

Comptes Rendus Physique 10 (6) 548-559 (2009) J.J. Rehr, J.J. Kas, M.P. Prange, A.P. Sorini, Y. Takimoto, F.D. Vila, "Ab initio theory and calculations of X-ray spectra"

Rev. Mod. Phys. 72, 621, (2000) J. J. Rehr and R. C. Albers, "Theoretical Approaches to X-ray Absorption Fine Structure"

Instruments BM31 (ESRF) BM08 (ESRF) BM20A (ESRF) BM23 (ESRF) BM25A (ESRF) BM30B (ESRF) ID12 (ESRF) ID16B-NA (ESRF) ID24 (ESRF) ID26 (ESRF) ID32 (ESRF)
There are 1 example datasets for this software
File Size Download
feff9_ex.tar.gz 2.5 MB Download