Dear Sandeep, try with finite displacement method using Quantum Espresso and Phonopy code.
Best Arles V. Instituto de Física La Plata La Plata - Argentina El mar., 21 jul. 2020 a las 16:55, Sandeep KUMAR (<sandeepk....@gmail.com>) escribió: > Dear Lorenzo, > > Thanks for the response. But Raman and IR spectra calculations are > implemented in CRYSTAL17 code but only for PBE0 and B3LYP. > > kind regards > > Sandeep > > On Tue, Jul 21, 2020 at 6:05 PM Sandeep KUMAR <sandeepk....@gmail.com> > wrote: > >> Dear QE users, >> I have calculated Raman and IR spectra for ZnO and CO2, examples >> provided by QE and I think QE works well for semi-local functionals but I >> am wondering about the hybrid functionals for Raman spectra. Is it >> implemented in QE? Can someone let me know about it? >> >> Thanks and regards >> >> Sandeep >> >> >> -- >> Dr. Sandeep Kumar (Postdoctoral Research Fellow) >> Physics and Materials Science Research Unit >> University of Luxembourg >> 162a, avenue de la Faïencerie >> L-1511 Luxembourg >> > > > -- > Dr. Sandeep Kumar (Postdoctoral Research Fellow) > Physics and Materials Science Research Unit > University of Luxembourg > 162a, avenue de la Faïencerie > L-1511 Luxembourg > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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