Dear Yanling, Hopefully you paid attention that in a2Fq2r.51 there are lots of stars, meaning that something went in a wrong way. That is why q2r.x complained.
So, look at closer to your input files and then try restart the job. It might be that some temporary files turned out to be corrupted. Bests, Eyvaz. --- Li yan-ling <ylli at theory.issp.ac.cn> wrote: > --------------------------------------------------- > By checking the output file 'q2r.out', I know the > errors from the q2r.x > program. For example, > ......................... > ......................... > Dynamical Matrix in cartesian axes > > q = ( 0.000000000 -0.288675135 > -0.236569803 ) > > 1 1 > 89.36769217 0.00000000 0.00000000 0.00000000 > 0.00000000 0.00000000 > 0.00000000 0.00000000 89.39381871 0.00000000 > -0.01004736 0.00000000 > 0.00000000 0.00000000 -0.01004736 0.00000000 > 89.38396315 0.00000000 > 1 2 > 0.00000000************ 0.00000000 0.00000000 > 0.00000000 0.00000000 > 0.00000000 0.00000000 0.00000000************ > 0.00000000 -0.00300097 > 0.00000000 0.00000000 0.00000000 -0.00300097 > 0.00000000************ > 1 3 > 44.65732502-50.41210189 0.00000000 0.00000000 > 0.00000000 0.00000000 > 0.00000000 0.00000000 44.65839582-50.41300456 > 50.40129204-44.66012171 > 0.00000000 0.00000000 50.39697063-44.65959080 > 44.66166361-50.41463893 > 1 4 > 50.41210182-44.65732510 0.00000000 0.00000000 > 0.00000000 0.00000000 > 0.00000000 0.00000000 50.41300449-44.65839590 > 44.66012163-50.40129211 > 0.00000000 0.00000000 44.65959072-50.39697070 > 50.41463886-44.66166369 > 2 1 > 0.00000000************ 0.00000000 0.00000000 > 0.00000000 0.00000000 > 0.00000000 0.00000000 0.00000000************ > 0.00000000 0.00300097 > 0.00000000 0.00000000 0.00000000 0.00300097 > 0.00000000************ > .......................... > ...................... > > That is to say, there are uncorrect data in > a2Fq2r.51. I want to know > the reason that results in these errors. I'm looking > forward to solving > it with your help. > > Thanks in advance. > > > Yanling Li. > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > ------------------------------------------------------------------- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, IFM, Linkoping University, Sweden Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com ____________________________________________________________________________________ Looking for last minute shopping deals? Find them fast with Yahoo! Search. http://tools.search.yahoo.com/newsearch/category.php?category=shopping
