Mea Culpa (that's Italian...hmm...actually Latin). It appears that some "leftovers" in temp files persisted between ph.x runs employing "qx" wavevector bases and subsequent "nq" input. As Dick Feynman reportedly observed, " The first principle is that you must not fool yourself, and you are the easiest person to fool." Erase the past...and least what's temporary!
-Paul -----Original Message----- From: pw_forum-bounces at pwscf.org [mailto:[email protected]] On Behalf Of W2AGZ Sent: Saturday, January 14, 2012 11:27 AM To: 'PWSCF Forum' Subject: Re: [Pw_forum] ph.x, q2r.x and low symmetries Still working on this issue to make sure (well, as best I can) that I've made no egregiously stupid blunders. The e-p run is quite long...24 IRs...about a day on 8 processors. Should the problem persist, would it be useful to post the input files to ph.x and q2r.x? About 30 lines total? -Paul -----Original Message----- From: pw_forum-bounces at pwscf.org [mailto:[email protected]] On Behalf Of Paolo Giannozzi Sent: Saturday, January 14, 2012 7:47 AM To: PWSCF Forum Subject: Re: [Pw_forum] ph.x, q2r.x and low symmetries On Jan 14, 2012, at 7:59 , W2AGZ wrote: > I'm getting (...) 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. > no way to say anyrthing sensible without a (simple!) example P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
