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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