FDMNES


The aim of the FDMNES project is to supply to the community a user friendly code to simulate x-ray spectroscopies, linked to the real absorption (XANES, XMCD) or resonant scattering (RXD) of the synchrotron radiation. This ab initio approach, wants to eliminate all the methodological parameters. First mainly mono-electronic, using the functionnal density theory (DFT), it includes now multi-electronics advances with the use of the time dependant DFT (TD-DFT) for a better taking into account of the excited states linked to the photon-matter interaction. It includes also the Hubbard correction (LDA+U) for a better description of the so called correlated materials.

Website http://neel.cnrs.fr/spip.php?rubrique1007&lang=en
Licenses Site or group licence
Categories Sample simulation XAFS Spectroscopies DFT/HFT
Software Requirements -
Hardware Requirements -
Platforms Linux Windows
Languages Fortran
Input Formats ASCII
Output Formats ASCII
Contact email yves.joly@neel.cnrs.fr
How-to
At the ESRF

Installed on the central cluster and callable via:

> fdmnes

>fdmnes_mpi , for the MPI version

At Diamond Light Source

FDMNES is installed into the modules system and can be loaded via:

> module load fdmnes

To run the single threaded executable:

> fdmnes

To run the MPI capable version, which was built with support for MUMPS, SCOTCH, SCALAPACK and OPENBLAS:

> module load openmpi/2.1.0
> mpirun fdmnes_mpi

It is recommended to set the number of processes and/or nodes using the appropriate options for mpirun

Documentation / Tutorials

Readme file: /sware/exp/fdmnes/Readme_ESRF.txt

User manual: /sware/exp/fdmnes/Manuel_Eng.pdf

References

Phys. Rev. B 63, 125120 (2001) Y. Joly, "X-ray absorption near-edge structure calculations beyond the muffin-tin approximation"

Instruments BM08 (ESRF) BM20A (ESRF) BM23 (ESRF) BM30B (ESRF) ID12 (ESRF) ID21 (ESRF) ID24 (ESRF) ID26 (ESRF)
There are 1 example datasets for this software
File Size Download
fdmnes_ex.tar.gz 443.5 kB Download