[Pw_forum] CRYSTAl optimization

[MARTA FERRARO]

Dear all
I have problems to optimise a CRYSTAl Structure with 220 atoms in the
conventional cell. The job never ends employing the default values for the
convergence parameter in energy and force. We couldnt find the stationary
point with 220 atoms,
We reached the stationary point  for systems with a lower number of atoms
in the conventional cell.

We tried  to change the default values for the energy convergence and force
parameters. The output file showed that the new parameters were read, but
the calculation was not afected at all.

Is there a receipt not included in the guide, to change the default values
efficientely,

Thanks a lot
MARTA

-- 
Professor
Marta Ferraro
Physics Department
FCE. y N, Universidad de Buenos Aires
(1428)Ciudad Universitaria-Pab. I
www.df.uba.ar/users/ferraro
e-mail:ferraro at df.uba.ar
subscribe ATMOL (LISTA DE LA DIVISION FISICA ATOMICA Y MOLECULAR)
http://www.df.uba.ar/mailman/listinfo/atmol
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120612/f939de73/attachment.html>