I confess embarrassingly: no, I hadn't. Now that I have and have changed the mixing_beta from 0.7 to 0.3, it converges. But why did that help? Why using less of the new density would help with the convergence? Does this mean I should always use 0.3 mixing_beta instead of 0.7? (I'm sorry. I'm a college sophomore and am very new to solid state physics.)
Thank you very much, Yantao "ignorant ignorant" Wu On Thu, May 30, 2013 at 2:00 AM, Paolo Giannozzi <paolo.giannozzi at uniud.it>wrote: > On Wed, 2013-05-29 at 18:48 -0700, Yantao Wu wrote: > > > But I have difficulty in the scf convergence > > you haven't read the FAQ, have you? > > P. > > -- > Paolo Giannozzi, Dept. 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://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130530/86fed599/attachment.html
