[Pw_forum] q2r.x for bigger systems

[Vasile Chis]

Hi again,

The gamma dynamical matrix is calculated, which I call "dyn1.dyn".

The error message I get is:

- 1525-006 The STATUS= specifier in the OPEN statement for unit 1 cannot be set to OLD because
- the file  aldyn1.dyn does not exist.  The program will stop.

But, the file does so exist.

I have edited the q2r.f as I said last time and also changed,
for q(3,48) to q(3,57) and so on for all that which needed to be changed.

Any clues?

Best regards,
Vasse

>Hi, 

>/ 
/>/ 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.
 
>Bests,
>Eyvaz. 

>/ 
/>/ 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
/>/ EOF
/>/ 
/>/ 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
__________________________________