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

[liyincumt at gmail.com]

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,
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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