Vedo che nessuno ti si ? filato...
In attesa della poppata (ma non ti ci abituare...:-)) ti segnalo che
xspectra.x fa assorbimento di raggi X (XAS, o XANES, o NEXAFS), ma non
diffrazione (XRD).
Ciao
G.
Quoting Tommy <neutrinofrancese at gmail.com>:
> Dear all QE user,
> I'd like to calculate the XRD spectra of a zirconia supercell...
> I've read about the Xspectra package.
> Do you know if it runs also with ultrasoft pseudopotential like,
> e.g. Zr.pbe-nsp-van.UPF? And otherwise, how do I buil the gipaw
> pseudopotential suitable for that?
> Thanks in advance,
> Tommaso Francese,
> Universit? C? Foscari of Venice
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