To The Community:
A question/issue(maybe) re interaction between electron-phonon calculation output from ph.x and subsequent following calculation of force constants using q2r.x for low symmetry lattices. I'm attempting an e-p exercise on a low symmetry, two light element, crystal (ibrav=12, monoclinic) targeting eventually appropriate Eliashberg-McMillan parameters for this system. I'm still testing, but I'm getting (8 parallel processors) errors after the ph.x step from q2r.x to wit: "nc already filled: wrong q grid or wrong nr" and, yes, nq = 2 and there is no xq. A 100 years ago, (well, 2005, actually), there was a similar post, http://www.democritos.it/pipermail/pw_forum/2005-December.txt for ibrav=0, which was "fixed" in the next CVS release. Was it for all nasty symmetries? -Paul Grant www.w2agz.com JPL-CalTech -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120113/cd46c674/attachment.htm