Dear Mitul , You can try with apply a small value of smearing and degauss in your system because of Li nature is metallic.
On Wed, Mar 5, 2014 at 12:33 PM, Mitul Mundra <mitulm at iitk.ac.in> wrote: > Dear QE users, > > I am a beginner in electronic structure calculations and I have been > trying to do relax calculations for my system. The input and output files > are attached along with this mail. My calculations are not converging and I > have tried a number of changes discussed on our forum earlier. I have > changed the value of mixing_beta from 0.7 to 0.3, I have also increased > ecutrho from 160 to 240 to 320 as I am using ultrasoft pseudopotentials. > But all my efforts have been futile till now. I would be extremely thankful > if anyone could suggest me something which can help my calculations > converge. > > Thanks > Mitul Mundra > Final year Dual Degree Student > Department of Chemical Engineering > IIT Kanpur > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey GLA University Mathura (U.P) INDIA. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140305/302ef34d/attachment.html
