[Pw_forum] q2r.x on rhomboheral

[Adeagbo Waheed Adeniyi]

Dear PWSCF user,

I came across the error message below  while running q2r.x for
rhomboheral structure of Bi after I have completed all the phonon
calculations.

======================================================
nqs=            1
  q=   0.00000000  0.00000000  0.00000000
   reading dyn.mat. from file
  dyn3

   nqs=            6
  q=   0.35355340  0.20412410  0.57735030

  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      from init : error #         1
      q not allowed
  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ...

=================================================

I generated 2x2x2 grids of k-points using the k.points.x utililty by
suppliying celldm(3) = 1.00 . I obtained these set of 4 k-points

     1   0.0000000  0.0000000  0.0000000   1.00
     2   0.3535534 -0.2041241  0.2886751   3.00
     3   0.3535534  0.2041241  0.5773503   3.00
     4   0.0000000  0.0000000  0.8660254   1.00


which I used as q-vectors in the phonon calculation.

I will appreciate any help to  the problem.


Thanks