[Pw_forum] q2r.x on rhomboheral

[Stefano de Gironcoli]

Are you specifying the grid 2x2x2 in the q2r.x input file ?
is the value of celldm(3)=1.0 appropriate for your crystal structure ?
stefano

Adeagbo Waheed Adeniyi wrote:

> 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
>
>
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