[Pw_forum] Is there existing code within Quantum Espresso package to calculate infrared spectra based on finite displacement method?

liyincumt at gmail.com liyincumt at gmail.com
Thu Jan 14 09:01:07 CET 2016

Dear QE community,

My pwscf calculate involves vdW correction item using "vdw_corr = 'grimme-d2'". The ph.x cannot implement any calculation where vdW-correction is present. But I need to calculate infrared spectrum of my crystal. Therefore, I am looking for a program to calculate infrared spectra based on berry phase method (as far as I know, it is also called finite displacement method) within Quantum espresso package. Does anybody know about it? 

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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