[QE-users] Raman spectra for semimetals!

[Sumit Kukreti (P19PH015)]

Dear developers,

I am still waiting for your reply. Is it possible to enable Raman spectra
calculation for a semimetal?
Kindly suggest me

Thank You

Regards
Sumit Kukreti
Ph.D. Scholar
IIT Jodhpur India

On Wed, Aug 10, 2022 at 8:13 PM Sumit Kukreti (P19PH015) <
kukreti.1 at iitj.ac.in> wrote:

> Dear QE developers,
>
> I found slides presented by Lorenzo Paulatto titled *"Ab Initio
> Simulation of Infrared and Raman Spectroscopy."*
>
> As mentioned in the Raman tensor section, some limitations like it can be
> done only with LDA, norm-conserving pseudopotentials for non-metals. But it
> also stated that *we could enable it at our own risk for semimetals*.
> Can you please guide me on *how I can enable Raman tensor calculation for
> semimetal* because when I am using smearing in SCF and then doing phonon,
> it shows an error like *no elec. field with metals*. And without a
> smearing tag, SCF shows an error showing smearing needed for my semimetal
> system.
> I am unable to find out solutions to this problem.
>
> Thank You
>
> Regards
> Sumit Kukreti
> Ph.D. Scholar
> IIT Jodhpur India
>
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