Hi Swetarekha, If it is taking over 100 iterations to converge, then I am not sure if increasing the number of iterations will help. I would suggest lowering your mixing parameter for the phonon calculations. This should help improve the convergence so that the calculation finishes before the 100th iteration.
Best regards, Derek ################################ Derek Stewart, Ph. D. Senior Research Associate http://sites.google.com/site/dft4nano/ 250 Duffield Hall Cornell Nanoscale Facility (CNF) Ithaca, NY 14853 stewart (at) cnf.cornell.edu (607) 255-2856 On 3/26/2013 7:26 AM, Aaditya Manjanath wrote: > Dear Swetarekha, > > You will have to set the niter_ph tag manually. > > http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PH.html > > Cheers > > > -- Message: 1 > Date: Mon, 25 Mar 2013 16:54:02 +0530 > From: Swetarekha Ram <swetarekharam at gmail.com > <mailto:swetarekharam at gmail.com>> > Subject: [Pw_forum] Reg: convergence of phonon > To: pw_forum at pwscf.org <mailto:pw_forum at pwscf.org> > Message-ID: > > <CAFsnUVaaiZa2zkP+qNr5scOZHj6GtNK=iSy9bWs+WQCPwiyXzA at mail.gmail.com > <mailto:iSy9bWs%2BWQCPwiyXzA at mail.gmail.com>> > Content-Type: text/plain; charset="iso-8859-1" > > Dear users > > I am doing the phonon calculation, but in some q-point grid it did not > converge till 100 iteration. > Can any one tell, where to increase the number of iteration. > > Thanking You, > > -- > Swetarekha Ram, > Research Scholar, > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20130325/e1746f9c/attachment-0001.html > "Stay hungry. Stay Foolish" - Steve Jobs > > Om Sri Sairam > Best Regards, > Aaditya Manjanath > PhD Engineering Programme > Interdisciplinary Program - Nanoscience and Engineering > Indian Institute of Science > Bangalore - 560012 > > Webpage - http://mrc.iisc.ernet.in/~abhishek/Aaditya.html > <http://mrc.iisc.ernet.in/%7Eabhishek/Aaditya.html> > Email ID - aadipotter at gmail.com <mailto:aadipotter at gmail.com>, > aaditya.m at cense.iisc.ernet.in <mailto:aaditya.m at cense.iisc.ernet.in> > Skype - aadipotter > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130326/d4a090df/attachment.html
