[QE-users] Raman spectra for semimetals!

Wed Aug 10 16:43:59 CEST 2022

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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