Dear Bipul, For face centered cubic lattice the high symmetry directions are
G(000)-X[100]-X[110]-G-L(1/2,1/2,1/2)-X(100)-W(1,1/2,0)-L Note there is no X[100]-X[110] direction, this is only to show that the end points for G-X[100] and G-X[110] directions are the same. Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com --- On Sat, 12/27/08, Bipul Rakshit <bipulrr at gmail.com> wrote: > From: Bipul Rakshit <bipulrr at gmail.com> > Subject: [Pw_forum] q-points for antifluorite structure > To: "PWSCF Forum" <pw_forum at pwscf.org> > Date: Saturday, December 27, 2008, 4:53 PM > Dear users, > I am doing phonon calculation of anti-fluorite structure of > Li2S. I just > want to ask what q-points I have to put in matdyn.in file > to get a smooth > PDC curve. > > In Li2S.ph.in file I am using 4x4x4 grid with 8 q-points > > 0.000000000000000E+00 0.000000000000000E+00 > 0.000000000000000E+00 > -0.250000000000000E+00 0.250000000000000E+00 > -0.250000000000000E+00 > 0.500000000000000E+00 -0.500000000000000E+00 > 0.500000000000000E+00 > 0.000000000000000E+00 0.500000000000000E+00 > 0.000000000000000E+00 > 0.750000000000000E+00 -0.250000000000000E+00 > 0.750000000000000E+00 > 0.500000000000000E+00 0.000000000000000E+00 > 0.500000000000000E+00 > 0.000000000000000E+00 -0.100000000000000E+01 > 0.000000000000000E+00 > -0.500000000000000E+00 -0.100000000000000E+01 > 0.000000000000000E+00 > > So for PDC curve how can i take the high symmetry > directions > -- > Bipul Rakshit > PhD Student, > Barkatullah University, > Bhopal 462026, > MP, India > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
