EXAFS

From Wiki
Revision as of 14:39, 31 October 2018 by Rgarcia (talk | contribs)
Jump to navigation Jump to search

go back to Main Page, Group Pages, Núria López and Group, Scripts_for_VASP, Computational Resources

Data Analysis

Setting up

Install 'feff'.

Install the full 'Demeter' package, that includes the 'Athena' program.

Pre-processing

Processing

These steps should be done on a terminal, using feff.

Post-processing

These steps should be followed in Athena, from your Virtual machine.

  • Open Athena.
  • Import chi.dat.
  • Select chi(k) as data type.
  • Click in "replot".
  • Select the element and edge. (i.e., Pd, K-edge).
  • Edit k-range [3.0;14.0], dK=1.
  • Select plotting k-weights: 3.
  • Apply a forward Fourier transform.
  • Change plot to R-space, Magnitude-Magnitude. Select and unselect "real part" to update the graph.
  • In the graph window, clic on file > save current group as > chi(R).
  • Save the file as .dat inside your Windows virtual machine. Then move to the shared folder to do the analysis.