[Phonopy-users] What is the unit conversion factor for PWscf?
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From: Yin L. <liy...@gm...> - 2016-01-27 23:22:43
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Dear Phonopy community, I am using phonopy combined with PWscf (Quantum Espresso). I want to involve the non-analytical correction term into the dynamical matrix. In manual of Phonopy, I just can found the unit conversion factor for VASP. I wonder what the unit conversion factor in case of pwscf. How it is calculated? What's more, once I involve Born effective charge into phonopy setting, is it possible to calculate Infrared Intensity at gamma point? Thank you very much! Best Regards, Yin Dr. Yin Li Research Associate Department of Biophysics,Medical School, University of Pecs, No.12 Szigeti Street, Pecs, H-7624, HUNGARY Phone: +36-72-535271/36271 |