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Rodrigo Castillo

raman calculation?

Hi everybody

I´m wondering if Raman spectra calculations are implemented in this version of QE. I already managed to produce nice phonon dispersion curves, but I understand that Raman similation are quite time-consuming so before try I would like to make sure that it is possible to do it...

Thanks in advance!

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    Alejandro Strachan

    No, we do not have Raman capabilities yet. This is a good item for the wish list.

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    Sanjiv K Jha

    Hi Rodrigo,

    Yes, it is possible to perform Raman calculation in QE using norm conserving LDA pseudopotential. GGA and ultrasoft does not seems to be working. You are correct that depending upon your system, it may be very time consuming.

    Good luck !

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