[Pw_forum] q2r.x error

Paolo Giannozzi paolo.giannozzi at uniud.it
Sun Oct 27 10:45:52 CET 2013

IIRC this error means that when you generate the star (i.e. the set 
of all vectors equivalent by symmetry) of a given wavevector q, you 
find that one of those vectors has already been generated before.
Typically this points to a problem in the choice of the wavevector 
grid, or in the values of FFT dimensions for the wavevector grid.


On Fri, 2013-10-25 at 14:48 +0200, yelena wrote:
> Again, with the same question. With the same error, on different input. 
> Finished el-ph calculation. Trying to do q2r.x and get same error I'm 
> getting for a while  Please can anyone help me. What does this error 
> means?
>     Preparing gamma for a2F
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>       Error in routine init (1):
>        nc already filled: wrong q grid or wrong nr
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>       stopping ...
> Can anyone explain to me, please.
> Regards,
> Jelena
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Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222 

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