> > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 12 Dec 2012 10:00:45 -0800 > From: Sanjeev Gupta <physics.skgupta at gmail.com> > Subject: [Pw_forum] EELNE Spectra > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <CAB4TLPKLOQW9UO4pw0GfaCE8w_Yoq7Ar2XjBDhL7yiULe77GFw at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Dear PWSCF users > > I am interested to calculated the Electron Energy Loss Near-Edge Fine > spectra. I would like to know weather PWSCF can calculate? > suggest. > > > > Best Regards > Sanjeev >
Dear Sanjeev, in the limit of small exchanged momentum, in the dipolar approximation and for a K-edge, you can use XSpectra code. XSpectra code calculates XAS spectra at the K-edge. However, under the assumptions mentioned above, EELS = XAS with epsilon (polarization of the X-ray beam) exchanged with k (exchanged momentum in eels). Thus you can run xspectra with a given epsilon and you will get the eels spectrum. This is not true for higher multipoles. M. So you > > -- * * * * Matteo Calandra, Directeur de Recherche (DR2) Institut de Mineralogie et de Physique des Milieux Condenses de Paris Universite Pierre et Marie Curie, tour 23, 3eme etage, case 115 4 Place Jussieu, 75252 Paris Cedex 05 France Tel: +33-1-44 27 52 16 Fax: +33-1-44 27 37 85 http://www.impmc.jussieu.fr/~calandra
