[QE-users] Raman Spectra with hybrid functional

[Arles V. Gil Rebaza]

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.phy at 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.phy at 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
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