[Pw_forum] Wrong niter_ph (error in ph.x run)

[Seyed Mojtaba Rezaei Sani]

Thank you Lorenzo, good side note!

On Fri, Jul 22, 2011 at 12:51 PM, Lorenzo Paulatto <
Lorenzo.Paulatto at impmc.upmc.fr> wrote:

> On Fri, 22 Jul 2011 09:54:11 +0200, Seyed Mojtaba Rezaei Sani
> <s.m.rezaeisani at gmail.com> wrote:
> >      from phq_readin : error #         1
> >       Wrong niter_ph
>
> Dear Seyed,
> for some reason I don't know the maximum number of iteration of the ph
> solver is set to 100, to "fix" this just open PH/phcom.f90 and change
>   INTEGER, PARAMETER :: maxter = 100
> to something larger (at least 300 in your case). ***Then recompile the
> code***.
>
> As a side note, if your system is not converging maybe you have made some
> mistake in the input, i.e. not using smearing where you should or the
> structure is badly optimized.
>
> best regards
>
>
>
> --
> Lorenzo Paulatto IdR @ IMPMC/CNRS & Université Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
==========================================
 Seyed Mojtaba Rezaei Sani
Computational Condensed Matter Research Lab
Physics Department, Isfahan University of Technology
84156-83111 Isfahan, Iran
Tel lab: +98 311 391 3731
Group page: http://cmsgroup.iut.ac.ir/
s.rezaeisani at ph.iut.ac.ir
===========================================
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110722/683d790e/attachment.html>