[Pw_forum] Can I obtain IR spectrum from CPMD trajectory in Quantum Espresso?

[liyincumt at gmail.com]

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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