[Pw_forum] Error in q2r.x

[Stefano de Gironcoli]

The error means that in the cell you have chosen the point

q=   0.50000000  0.50000000  0.00000000

is actually equivalent to the gamma point (that you have already read).

check your structure and your input to phonon code

stefano


Alcantara Ortigoza, Marisol wrote:

>Dear all,
>
>I trying to get the real force constants for a 9 layers system. But
>always when it's reading the second Dynamical matrix file it complains
>that nc(1, 1, 1) is already filled! 
>
>This is my output file:
>--------------------------------
>  reading dyn.mat. from file
> cu9lth16.dynG
>
>  Dielectric Tensor not found
>  nqs=            1
> q=   0.00000000  0.00000000  0.00000000
>  reading dyn.mat. from file
> cu9lth16.dynX
>
>  nqs=            2
> q=   0.50000000  0.50000000  0.00000000
>   1   1   1
>
> 
>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>%%%%%%
>     from init : error #         1
>      nc already filled: wrong q grid or wrong nr
> 
>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>%%%%%%
>
>     stopping ...
>------------------------------------------------
>
>I'm using a 2x2x1 q-point grid. The dynamical matices are read from 3
>files. One containing the gamma point, another containg two points
>(-0.5,0.5, 0) and (0.5,0.5,0); and the last one containing (1,0,0).
>
>I cannot find what's wrong. This is the first time it gives me this
>problem and I couldn't find anything in the user's guide.
>
>Thank you. I Hope not to annoy you with my question.
>Marisol.
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>  
>