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 <[email protected]> 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
