Even though I'm not a communist ... For a metal even such Pulay can be to big ... I have cases when I got convergence only with 0.005 ...
Andrey's typs are also very helpful 2010/3/28 guohuaihong <hh...@imr.ac.cn> > Dear SIESTA-communist, > > I am a SIESTA green hand, and I try to get self-consistent calculation > converged for FeGa system. The KS energy and dDmax seem not converged > to my defined 10^-4. I don't know how to get to there, I mean, I tried > to use smaller Pulay.Mixing like 0.05, but it did not work. Could you > please help me? I put my input and output files in attachment, thanks! > > Best regards! > > Hong > > > Magnetism and Magnetic Materials Division > Shenyang Materials Science National Laboratory > Institute of Metal Research > Chinese Academy of Sciences > 72 Wenhua Road,Shenyang 110016, China > > > +86-15140243901 (mobile) > work: hh...@imr.ac.cn > > > > >
