I've done a crude search of the pw_forum archives (and also the manual for PWscf) and was not able to find any mention of a postpocessing package that would compute from the band eigen-output of pw.x the (perhaps anisotropic) optical properties (epsilon(omega), refractive indices, reflectance, sum rules, etc.) of the system under study (such as contained in the properties portion of the UK packages CASTEP and CRYSTAL). At a very minimum, one would require computing the imaginary part of the epsilon(omega) and the plasma tensors (this latter quantity results from the integration of the dyad product of the k-space directional group velocities over the Fermi surface of an anisotropic metal). Does a PP tool such as this exist with the PWscf community?
Paul M. Grant, PhD Principal, W2AGZ Technologies Visiting Scholar, Applied Physics, Stanford University EPRI Science Fellow (Retired) IBM Research Staff Member Emeritus <mailto:w2agz at pacbell.net> w2agz at pacbell.net <http://www.w2agz.com/> http://www.w2agz.com -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20070206/2e0f7303/attachment.htm
