[Pw_forum] wrong q-point in q2r.x after vc-relax

Jingjie Zhang jz9wp at virginia.edu
Wed Jan 30 15:06:08 CET 2013

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
   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

Jingjie Zhang
Graduate student at University of Virginia
email: jz9wp at virginia.edu
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