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

Revision as of 14:38, 31 October 2018

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.