Hi Ganjar, Mixing beta is a mere approximation (If I am not wrong) to generate the charge density in each iterations (Kohn-Sham equation). It is usually between 0.4 to 0.8. I do not think you have to be very precise on it though!
Good Luck, Manu On Fri, Jan 31, 2014 at 11:00 AM, Ganjar Kurniawan <zargan88 at yahoo.com>wrote: > Dear QE users > > I have doing vc-relax process of my system, when SCF process, the > calculation is not converge after all. I think the problem is on the > mixing-beta value. (input and output file are attached) > my question is how to get the suitable value of mixing_beta for mine or > any system without doing try and error calculation??? > > any response is greatly appreciated > > > Ganjar Kurniawan > > _______________________________________________ > 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/20140131/196c49c3/attachment.html
