[Pw_forum] Hellmann Feynmann forces in QE

Liang Feng Huang lfhuang at theory.issp.ac.cn
Fri Feb 17 05:30:59 CET 2012

> Just a quick question. Is there a way , when doing phonon calculations in QE, to just extract the Hellmann Feynamnn forces exerted on the atoms without going the whole way and compute the phonon frequencies?

This is the way the frozen-phonon method (or finite-displacement method) follows.

L.F.Huang (黄良锋), Electronic Structure and Phonon Physics
Add: Research Laboratory for Computational Materials Sciences,
Instutue of Solid State Physics,the Chinese Academy of Sciences,
P.O.Box 1129, Hefei 230031, P.R.China
Tel: 86-551-5591440(office)
Fax: 86-551-5591434

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