What is exactly this dynamical polarizability? Does it include the electronic , phonon or both contributions?<br><br>What are the frequency units (THz, eV? ) in the example 33. <br><br>&inputph<br> tr2_ph=1.0d-14,<br>
prefix='ch4',<br> epsil=.true.,<br> trans=.false.,<br> fpol=.true.,<br> amass(1)=12.0107,<br> amass(2)=1.00794,<br> outdir='/home/giannozz/tmp/',<br> fildyn='ch4.dynG',<br> /<br>0.0 0.0 0.0<br>
<br>FREQUENCIES<br> 2<br> 0.0d0<br> 1.5d0<br><br>Best regards<br>eduardo<br><br><br>---------- Mensaje reenviado ----------<br>From: anne etindele <<a href="mailto:annetindele@yahoo.fr">annetindele@yahoo.fr</a>><br>
To: "<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Cc: <br>Date: Tue, 17 Jan 2012 16:23:52 +0000 (GMT)<br>Subject: [Pw_forum] Dynamic polarizability of C60<br>
Dear all<div><br></div><div>I am a new user of Quantum espresso (espresso-4.3.1), and I have found that it is possible, <br></div><div>as it is done in example 33, to
calculate dynamic <span><span>polarizability</span></span> of molecules using pw.x <br></div><div>and <span>ph</span>.x.</div><div><br></div><div>I am interested on the description of properties of C60 <span><span>complex</span></span>. I tried to modify the script of example 33</div>
<div>in order to get its dynamic <span>polarizability </span>but I couldn't even run self consistent calculation as the code signals "MPI abort..".</div><br clear="all"><br>-- <br><div><br></div>
<div><br></div>Eduardo Menendez Proupin<div>Departamento de Química Fisica Aplicada<br>Facultad de Ciencias<br>Universidad Autónoma de Madrid<br>28049 Madrid, Spain<br></div><div>Phone: +34 91 497 6706</div><div><br></div>
<div>On leave from: Departamento de Fisica, Facultad de Ciencias, Universidad de Chile URL: <a href="http://fisica.ciencias.uchile.cl/%7Eemenendez" target="_blank">http://fisica.ciencias.uchile.cl/~emenendez</a></div><br>