What is exactly this dynamical polarizability? Does it include the electronic , phonon or both contributions?
What are the frequency units (THz, eV? ) in the example 33. &inputph tr2_ph=1.0d-14, prefix='ch4', epsil=.true., trans=.false., fpol=.true., amass(1)=12.0107, amass(2)=1.00794, outdir='/home/giannozz/tmp/', fildyn='ch4.dynG', / 0.0 0.0 0.0 FREQUENCIES 2 0.0d0 1.5d0 Best regards eduardo ---------- Mensaje reenviado ---------- From: anne etindele <annetind...@yahoo.fr> To: "pw_forum at pwscf.org" <pw_forum at pwscf.org> Cc: Date: Tue, 17 Jan 2012 16:23:52 +0000 (GMT) Subject: [Pw_forum] Dynamic polarizability of C60 Dear all I am a new user of Quantum espresso (espresso-4.3.1), and I have found that it is possible, as it is done in example 33, to calculate dynamic polarizability of molecules using pw.x and ph.x. I am interested on the description of properties of C60 complex. I tried to modify the script of example 33 in order to get its dynamic polarizability but I couldn't even run self consistent calculation as the code signals "MPI abort..". -- Eduardo Menendez Proupin Departamento de Qu?mica Fisica Aplicada Facultad de Ciencias Universidad Aut?noma de Madrid 28049 Madrid, Spain Phone: +34 91 497 6706 On leave from: Departamento de Fisica, Facultad de Ciencias, Universidad de Chile URL: http://fisica.ciencias.uchile.cl/~emenendez -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120117/425bc2a1/attachment.htm