Thinking you are using QE, it could be because 200 atoms is quite big system and you are using a small machine. how many optimisation step do your calculation perform? In what machine are you running the calculation? have you optimise the parallelisation?
Quoting pw_forum-request at pwscf.org: > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. CRYSTAl optimization (MARTA FERRARO) > 2. Re: CRYSTAl optimization (Paolo Giannozzi) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Tue, 12 Jun 2012 14:04:36 -0300 > From: MARTA FERRARO <ferraro at df.uba.ar> > Subject: [Pw_forum] CRYSTAl optimization > To: pw_forum at pwscf.org > Message-ID: > <CA+6AYfbDpBPG0v0z14h2yA9hRL315Cp3jJxSbt3E5DiYGY7g5w at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > 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://www.democritos.it/pipermail/pw_forum/attachments/20120612/f939de73/attachment.html > > ------------------------------ > > Message: 2 > Date: Tue, 12 Jun 2012 21:43:25 +0200 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] CRYSTAl optimization > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <96EED408-0D27-436B-AE33-3BEF8821B094 at democritos.it> > Content-Type: text/plain; charset=US-ASCII; format=flowed > > On Jun 12, 2012, at 19:04 , MARTA FERRARO wrote: > >> I have problems to optimise a CRYSTAL Structure with 220 atoms > > optimise with what code? CRYSTAL? > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 60, Issue 19 > ****************************************
