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) < [email protected]> 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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