Dear QE community, I am looking for a way to obtain IR spectra using finite displacement in QE? I have used phonopy to generate the supercell and atomic displacements. After pwscf calculation, phonopy gave me a force set file. I wonder if it is possible to explore this file to calculate IR spectra of my crystal?
Thank you very much! Best Regards, Yin -- ------------------------------ Dr. Yin Li Department of Biophysics,Medical School, University of Pecs, No.12 Szigeti Street, Pecs, H-7624, HUNGARY Phone: +36-72-535271/36271
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