To the PWscf Community:
Example07 is a tutorial on the use of pw.x and ph.x to calculate the Eliashberg parameters of a simple superconductor, in this case aluminum, whose transition temperature is approximately 1.2 K in bulk under ambient pressure and zero applied magnetic field. Paragraph 1) of the README file contains the rather cryptic comment with respect to the use of a 16 x 16 x 16 MP grid in an scf calculation preparatory to calculating subsequent el-phon coefficients, "Note that the k-point grids used here are NOT dense enough for a serious calculation!!!" In the context of Example07, then, what would, with respect to the size of MP grids, including nq-vectors, basis set size (ecutwfc), and respective convergence thresholds, constitute a "serious calculation?" Has such a calculation of the Eliashberg parameters of aluminum using QE been published (I am aware of Wierzboska's paper on Nb)? Thanks, -Paul Paul Grant W2AGZ Technologies Staff Associate, JPL-NASA www.w2agz.com w2agz at w2agz.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111017/2a936a09/attachment.htm
