>Dear developers, >Since when did quantum espresso start to offer XANEFS calculations? I >remember I sent an email on this forum half of a hear ago to ask >whether anyone is interested in developing an EELS calculation plugin. >I got no response.
Dear Huolin Xin, I think it is roughly 1 year that the XSpectra package is included in the CVS version and maybe somewhat less (I don't quite remember) that it is included in the official distribution. However, you should be careful with EELS. XSpectra calculates K-edge XAS (both dipolar and quadrupolar terms). EELS is similar to XAS but not identical. In particular the angular dependence of EELS spectra is not purely dipolar but there is a monopole term (that usually is assumed negligible even when it is not). So using the XAS dipolar simulations to interpret EELS spectra must be done "cum grano salis". We have planned to include EELS calculation in XSpectra, however we have not yet started. M. -- * * * * Matteo Calandra, Charge de Recherche (CR1) Institut de Min?ralogie et de Physique des Milieux Condens?s de Paris Universit? Pierre et Marie Curie, tour 16, 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