Dear Eyvaz, Thank you very much for your comments. I have to learn more about the advanced (at least for me) the "nr1" switches. However, by not constraining any component of the atoms, the problem was solved. Best regards, mahmoud
> Dear Mahmoud, > >>I sometimes encounter the message: >>"the symmetry opetarion #... is not ...", and sometimes this problem >>causes the >>program stop > > > Another way to overcome this message is specifying options > nr1=N1,Nr2=N2,nr3=N3 > Then you should not specify nosym=.true. > >>using "nosym=.true.", what symmetry operations are ignored, > > I suppose, all symmetry elements are ignored > >>where should I refer to find out which symmetry operation number refers >>to >>what? > > In the &system section add verbosity='high' and have a look at output > file. > > Bests, > Eyvaz. > > ------------------------------------------------------------------- > Prof. Eyvaz Isaev, > Department of Physics, Chemistry, and Biology (IFM), Linkoping University, > Sweden > > Theoretical Physics Department, Moscow State Institute of Steel & Alloys, > Russia, > > isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > > > > ----- Original Message ---- > From: Mahmoud Payami <mpayami at aeoi.org.ir> > To: PWSCF Forum <pw_forum at pwscf.org> > Sent: Wed, November 24, 2010 10:39:10 AM > Subject: [Pw_forum] on nosym=.true. > > Dear QE experts, > I am doing slab calculations, and have let the interlayer spacings change > along z-direction. I sometimes encounter the message: "the symmetry > opetarion #... is not...", and sometimes this problem causes the program > stop. However, I followed Eyvaz's suggestion in the forum and added > "nosym=.true." in &SYSTEM. Now there is no complain about symmetry > operation > but the number of k-points has been increased. My question is: using > "nosym=.true.", what symmetry operations are ignored, and where should I > refer to find out which symmetry operation number refers to what? > Best regards, > Mahmoud Payami, > > Physics Group, AEOI, Tehran, Iran. > > > _______________________________________________ > 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 > >
