[Pw_forum] q-points for antifluorite structure

[Bipul Rakshit]

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://lists.quantum-espresso.org/pipermail/users/attachments/20081227/06a3cc14/attachment.html>