[Pw_forum] problem with q2r.x

[Jonathan Breeze]

Sorry about that last message: It seems that q2r.x in pw.1.2.0 doesn't 
produce a STOP error whereas it does in pw.1.3.0.
The missing point message appeared in both.

My apologies!
 

Jonathan Breeze wrote:

> When I use q2r.x to calculate the IFC's for a displaced structure 
> using pw.1.2.0 I have no problems, but when using the pw.1.3.0 CVS 
> version I get an error:
>
>  nqs=            1
> q=   0.00000000  0.00000000  1.00000000
>
> %%%%%%%%%%%%%%%%%%%%
>     from init : error #         1
>      missing q-point(s)!
> %%%%%%%%%%%%%%%%%%%%
>
> I used exactly the same scripts in both cases (with tmp_dir replaced 
> by outdir).  I used the 8 Monkhorst-Pack points of a 4x4x4 mesh.
>
> Any ideas  ??
>


-- 
Jonathan Breeze
Research Fellow
Centre for Physical Electronics and Materials
London South Bank University
103 Borough Road
London
SE1 0AA

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