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
wrote:
> Dear QE users,
> I have calculated Raman and IR spectra for ZnO a
Thanks Iurii for information.
best,
Sandeep
On Tue, Jul 21, 2020 at 6:05 PM Sandeep KUMAR
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 abou
Sandeep
--
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
Dear PWSCF users,
I have carried out linear response phonon calculations for Al over a 4 * 4 * 4
grid of q-points. This corresponds to a calculation in a supercell comprised of
4 * 4* 4 unit cells (primitive).
We recall that the lattice vectors in fractional coordinate system of a fcc
primitive