Dear Subhradip, In general, you have been replyed by Lorenzo, and Miguel. Thanks them!
I can just add that if you usually get rid of the message, you have correct number of symmetry elements which results in smaller number of k-points and, of course, faster convergence. Bests, Eyvaz. --- Subhradip Ghosh <subhra at iitg.ernet.in> wrote: > Dear Eyvaz, > > Thanks. But, if I do not try to get rid of message, > what could be the > consequences? > > Subhradip > > > > > Dear Subhradip, > > > > This is really FAQ in the forum. So, please, > search > > the forum archive, and have a look at the > users-guide > > in /DOC (Page 59 if PDF file, ?warning: symmetry > > operation # N not allowed?) > > > > To get rid of this message you can choose manually > > nr1,nr2, nr3 in &system or increase ecutrho. > > > > Bests, > > Eyvaz. > > > > --- Subhradip Ghosh <subhra at iitg.ernet.in> wrote: > > > >> I am trying to run self-consistent calculations > on a > >> heusler structure > >> with tetragonal distortion i.e. c/a=1.2. In the > very > >> beginning I am > >> getting the following warnings: > >> > >> > >> warning: symmetry operation # 2 not compatible > >> with FFT grid. > >> 0 1 -1 > >> 1 0 -1 > >> 0 0 -1 > >> warning: symmetry operation # 3 not > compatible > >> with FFT grid. > >> 0 -1 1 > >> 0 -1 0 > >> 1 -1 0 > >> warning: symmetry operation # 4 not > compatible > >> with FFT grid. > >> -1 0 0 > >> -1 0 1 > >> -1 1 0 > >> warning: symmetry operation # 5 not > compatible > >> with FFT grid. > >> > >> What could be the cause for this and how to get > rid > >> of it? I ran > >> calculations with c/a=0.9 and c/a=1-the warning > >> didn't ocuur. But it is > >> coming up with c/a=1 and c/a=1.2. > >> > >> Subhradip > >> > >> > > > ************************************************************************ > >> Dr. Subhradip Ghosh > >> Assistant Professor > >> Department of Physics > >> Indian Institute of Technology > >> Guwahati,Assam-781039 > >> India > >> E-mail:subhra at iitg.ernet.in > >> Phone: +91 361 2582717(O) > >> +91 361 2584717(R) > >> Fax: +91 361 2582749 (Physics) > >> +91 361 2690762 (General) > >> > > > ************************************************************************ > >> > >> > >> _______________________________________________ > >> 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 > > > > > > > ____________________________________________________________________________________ > > Never miss a thing. Make Yahoo your home page. > > http://www.yahoo.com/r/hs > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > ************************************************************************ > Dr. Subhradip Ghosh > Assistant Professor > Department of Physics > Indian Institute of Technology > Guwahati,Assam-781039 > India > E-mail:subhra at iitg.ernet.in > Phone: +91 361 2582717(O) > +91 361 2584717(R) > Fax: +91 361 2582749 (Physics) > +91 361 2690762 (General) > ************************************************************************ > > > _______________________________________________ > 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
