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 ()
escribió:
> Dear Lorenzo,
>
> Thanks for the response. But Raman and IR spectra
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 and CO2,
Hello Sandeep,
This is not implement in QE (and as far as I know, in no other code either)
Kind regards
--
Lorenzo Paulatto
On Tue, 21 Jul 2020, 18:06 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
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 about the hybrid
334
From: users on behalf of Sandeep
KUMAR
Sent: Tuesday, July 21, 2020 6:05:39 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Raman Spectra with hybrid functional
Dear QE users,
I have calculated Raman and IR spectra for ZnO and CO2, examples provided by
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
