Dear Sonu Kumar, With your advice i tried but still i am getting still the same non convergence problem. Is there any way to increase number of iterations greater than 100.
Than you in advance ......... On Fri, Sep 20, 2013 at 1:09 PM, Peram sreenivasa reddy < peramsreenivas at gmail.com> wrote: > Dear Sonu Kumar, > > Thank you very much for replay. > > I will try your suggestion and get back to you. > > > On Fri, Sep 20, 2013 at 10:26 AM, Sonu Kumar <1009ukumar at gmail.com> wrote: > >> Hi, >> >> First try to reduce your conv_thr = 1.0d-8 to 1.d-10 or may be more. >> >> and then check with phonon convergence tr2_ph=1.0d-14 or 1.d-16. >> >> hope it helps!!! >> >> Sonu >> IITD >> >> >> >> >> _______________________________________________ >> 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/20131018/f031d0c2/attachment.html