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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 | =Data Analysis= | ||
==Setting up== | ==Setting up== | ||
Revision as of 14:39, 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.