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 & Universit? Paris 6 > phone: +33 (0)1 44275 084 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 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://www.democritos.it/pipermail/pw_forum/attachments/20110722/683d790e/attachment.htm
