[Pw_forum] XSpectra orbitals

[Andrea Pedrielli]

Dear users,
me and my colleagues have calculated some xanes spectra of nanowires using
xspectra. Now, but I'm not sure if make sense, I would like to know if
there is a way to plot in 3D the orbitals corresponding to specific peaks
in the xanes spectra. Is it possible to access to these orbitals from
xspectra?
A way could be run again the dft calculation with the core hole and many
bands above the fermi level, then to plot the square modulus of the
orbitals corresponding to the xanes spectra peaks, but in this way the
speed up obtained using xspectra with lanczos chain is essentially lost.

Thanks,

Andrea


PhD
FBK-ECT*
Trento
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