Il giorno 24/nov/2010, alle ore 10.39, Mahmoud Payami ha scritto: > 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
Do you mean "Warning: symmetry operation #N not allowed"? This is not an error, but simply a warning, please have a look here: http://www.quantum-espresso.org/user_guide/node50.html#SECTION0001110200000000000000 I doubt that this would cause the program to stop. > 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. Of course, they cannot be reduced by symmetry since you asked the code to ignore any symmetry operation that might be present. > My question is: using > "nosym=.true.", what symmetry operations are ignored, and where should I All. > refer to find out which symmetry operation number refers to what? use verbosity = 'high' in namelist &control or look into the source code. HTH GS > 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 ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101124/5a58c4b5/attachment.htm
