[Pw_forum] problem with q2r.x

Jonathan Breeze breezejd at lsbu.ac.uk
Fri Feb 6 18:13:12 CET 2004

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

Tel: +44(0)20 7815 7582
Fax: +44(0)20 7815 7599

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