> Dear SIESTA-communist, I wonder how many in the community will feel addressed... Anyway, here is my guess: You set spin = true but do not define DM.InitSpin block (unless I overlooked it). In this case all atoms, including Ga, are initialized with maximal spin moment. Then the system tries to repair it. You'll help considerably by initializing the spins on Fe atoms only, in the first place. The Fermi energy, too low in your case, is a hint that something is wrong. A general suggestion: if you think that something goes wrong but don't know what exactly, calculate partial densities of states (even in non converged case), and look at it; it might bring you to some idea. Looking just at the DM convergence is usually not enough.
Best regards Andrei Postnikov > 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: [email protected]
