[Pw_forum] q2r.x for bigger systems

Eyvaz Isaev eyvaz_isaev at yahoo.com
Wed Feb 2 10:57:06 CET 2005


> My problem is that it doesn't happen anything when
> running it.

It is not so clear what actually  happens. If
absolutly nothing happens with command q2r.x <q2r.in
>out it means that it is waiting for input from
command line which is very unlikely. In my expertize
there must be  a message from q2r.x if something goes
wrong with input file.  
May be you just entered q2r.x without "<q2r.in"?

One comment not related to the problem. Set up
"zasr=.true." if you like to get correct frequencies
for the Gamma point. By the way, did you calculate the
dynamical matrix for the Gamma point? From your input
it is not clear.

> Input file:
> cat > q2r.in <<EOF
>  &input
>    nr1=4,nr2=4,nr3=1,zasr=.false.,fild='19slab.fc'
>  &end
> 6
> dyn1.dyn
> dyn2.dyn
> dyn3.dyn
> dyn4.dyn
> dyn5.dyn
> dyn6.dyn
> Hopefully it's only some kind of input problem.
> Anyone encountered this kind of problem?
> Best regards
> /Vasse
> -- 
> __________________________________
>   Vasile Chis
>   Interface Modelling Group
>   Department of Physics
>   Göteborgs Universitet
>   email  :cvasse at fy.chalmers.se
> __________________________________
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