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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081227/06a3cc14/attachment.htm
