[Pw_forum] Error in q2r.x

[Stefano de Gironcoli]

Hi,

q2r does not work properly with ibrav=0, actually does not work at all.
Somehow, information on lattice_parameters are not written in the dynmat 
files and then q2r (but probably other codes reading dynmat files) does 
not work properly with ibrav=0

Thanks for pointing out this problem. We'll fix it.

stefano


On Fri, 2 Dec 2005, Alcantara Ortigoza, Marisol wrote:

> Thanks for replying. I specified a q-grid: (nr1=2, nr2=2, nr3=1) in the
> input file of q2r. It was supposed to read the dynamical matices from 3
> "dyn" files, one containg q = (0,0,0), other containing q=(0.5,-0.5,0)
> and q=(0.5,0.5,0) , and the last one containing q=(1,0,0). Thank you.
> Marisol.
>
> -----Original Message-----
> From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On
> Behalf Of Paolo Giannozzi
> Sent: Thursday, December 01, 2005 3:56 AM
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] Error in q2r.x
>
>
> On Wednesday 30 November 2005 20:59, Alcantara Ortigoza, Marisol wrote:
>
>>>     from init : error #         1
>>>      nc already filled: wrong q grid or wrong nr
>
> did you use the manual procedure (i.e. one q at the time) or the
> "automatic" one (i.e. specifying a q-grid and calculating all q's at the
> same time)? In the former case, verify if you have correctly passed the
> grid: 2,2,1, in the input of q2r.x.
>
> Paolo
>
>