Dear Quantum Espresso developers, I want to obtain IR spectra of crystals at room temperature. Considering the temperature effect, I decided to use CPMD. I wonder whether it is possible to get IR spectra from CPMD trajectory in Quantum Espresso? What's more, can I involve vdw-correction in CPMD? If yes, can IR spectra be calculated in the presence of vdw-correction?
Thank you very much! Best Regards, 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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