[Pw_forum] Query regarding real space interatomic force constant

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

Re: [QE-users] Raman Spectra with hybrid functional

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

Re: [QE-users] Raman Spectra with hybrid functional

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

[QE-users] Raman Spectra with hybrid functional

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