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I am trying to visualize specific molecular orbitals from Siesta. As I am very used to Gaussian cube files (*.cube) I want to use denchar to generate a .cube file from the .WFSX files.

The whole thing works fine for the total charge densities. I simply put the following lines in the denchar.fdf input file:

Denchar.TypeOfRun      3D
Denchar.PlotCharge     T

Upon running denchar, I find a *.RHO.cube file in the folder which is ready for postprocessing. That's great.

The problem appears for specific molecular orbitals. I managed to get the .selected.WFSX files (defined by energy and k range) but I could not manage to convert them into cube files. Could someone please help me with this? Thank you!

Best, L

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