Description
The FDMNES program calculates the spectra of different spectroscopies related to the real or virtual absorption of x-ray in material. It gives the absorption cross sections around the ionization edges, that is in the XANES energy range. Calculations can be performed along all the conditions of linear or circular polarization. In the same way, it calculates the structure factors and intensities of anomalous or resonant diffraction spectra (DAFS or RXD) for 3D diffraction and for surface diffraction (SRXRD). FDMNES also allows the comparison of the simulated spectra to experimental ones with the help of objective criteria.
More information
- Homepage: https://fdmnes.neel.cnrs.fr- Example job scripts are in $PC2SW/FDMNES
Available Versions of fdmnes
Version | Module | Available on |
|---|---|---|
22.11.23 | chem/fdmnes/22.11.23 | Noctua 1 |
This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.
Usage Hints for fdmnes
You will find two example SLURM job scripts in $PC2SW/FDMNESsubseq.sh which submits the "sequential" version of fdmnessubpar.sh which submits the MPI parallel version of fdmnes
Copy the script(s) to your PC2PFS directory and adapt it to your requirements.
Create the file fdmfile.txt in the working directory and call sbatch subseq.sh or subpar.sh
Documentation on fdmnes is in $PC2SW/FDMNES/VERSION/fdmnes_Linux/Doc
Example input files are in $PC2SW/FDMNES/VERSION/fdmnes_Linux/Sim/Test_stand/in
If you need support in using this software or example job scripts please click pc2-support@uni-paderborn.de.