[Pw_forum] Dynamic polarizability of C60

[Eduardo Ariel Menendez Proupin]

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 <annetindele at 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 Química Fisica Aplicada
Facultad de Ciencias
Universidad Autónoma 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
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