Dear All, I used vc-relax to relax the structure for polyethylene, and after that I used ph.x to calculate the frequency in a uniform q points (1 1 12). But after that, when I tried to use q2r.x to obtain the real space force constants, it reported "wrong q point".
The q points in ph.x calculations are 1 1 12 7 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 -0.146582389486780E-04 0.000000000000000E+00 0.349963607406710E+00 -0.293164778973559E-04 0.000000000000000E+00 0.699927214813419E+00 -0.439747168460339E-04 0.000000000000000E+00 0.104989082222013E+01 -0.586329557947118E-04 0.000000000000000E+00 0.139985442962684E+01 -0.732911947433898E-04 0.000000000000000E+00 0.174981803703355E+01 0.879494336920677E-04 0.000000000000000E+00 -0.209978164444026E+01 Thanks, Jingjie -- ---------------------------------------------------------- Jingjie Zhang Graduate student at University of Virginia email: jz9wp at virginia.edu -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130130/5a254279/attachment.html
