> 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 ?????, 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 ====================================================================== -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120217/661c3fb7/attachment.htm
