[Pw_forum] for q2r.x errors

[CLAUDIA BUNGARO]

Dear Yanming,

How did you define your unit cell in the input for the pw.x runs?

If you used ibrav=0
and then specified the lattice vectors using:
CELL_PARAMETERS { cubic | hexagonal }
    a(1,1) a(2,1) a(3,1)
    a(1,2) a(2,2) a(3,2)
    a(1,3) a(2,3) a(3,3)

I am afraid this is the source of your problem running q2r.x

The q2r program, as it is now written, reads in input dynamical
matrices generated using ibrav=/=0 and uses the corresponding
"automatic" choice for the lattice vector (generated by latgen).


best regards,
Claudia

__________________________________________________
Dr. Claudia Bungaro
Dept. of Physics and Astronomy, Rutgers University
136 Frelinghuysen Road, Piscataway,  NJ 08854-8019

tel: +1 732 445 4197          fax: +1 732 445 4343
email: bungaro at physics.rutgers.edu
__________________________________________________


On Thu, 28 Aug 2003, ma Yanming wrote:

> Dear All,
>
> When I tried to calculate the force constant in Real space using q2r.x, I
> met the following error message:
>
> reading dyn.mat. from file Case_3.dyn
>  nqs=            2
>  q=   0.00000000  0.00000000  0.82109896
>  q=   0.00000000  0.00000000 -0.82109896
>    1   1   2
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> from init : error #         1
> nc already filled
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      stopping ...
>
> I know if one chooses the  wrong q points set to calculate the force
> constant, then PWSCF will find the duplications.The error message will
> occur as above. But I am confident that mine is not this case.
>
> My question is If my input atomic positions are wrong,will this error
> message occur?
> I still doubt about the input atomic coordinate for C-based Orthorhombic
> unit cell as my previous email. But for that email, nobody reply me.
> Does anyone have the successful experiences in calculating the phonon in
> C_based orthorhombic unit cell?
>
> Any Comment?
>
> Thanks in advance.
>
> Yanming Ma PhD
> Steacie Institute for Molecular Sciences,
> National Research Councils of Canada.
> 100 Sussex
> K1A 0R6
>
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