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NEGF convergence Date: 2015/10/02 18:28 Name: Artem Pulkin Hi, I am trying to converge quite a tricky system. It is a slab of Bi2Te3 inside a bulk of magnetic Co. The most successful configuration I found so far is scf.Init.Mixing.Weight 0.003 scf.Min.Mixing.Weight 0.001 scf.Max.Mixing.Weight 0.005 scf.Mixing.History 100 scf.Mixing.StartPulay 200 The problem is that the Pulay mixing still does not work, after 200th iteration it disturbs the charge density out of equilibrium. The total charge near 200th iteration looks like this: total= 894.38344 ideal(neutral)= 894.00000 total= 894.38339 ideal(neutral)= 894.00000 total= 894.38335 ideal(neutral)= 894.00000 total= 894.38334 ideal(neutral)= 894.00000 total= 869.92569 ideal(neutral)= 894.00000 total= 587.09154 ideal(neutral)= 894.00000 total= 499.45050 ideal(neutral)= 894.00000 If I try to increase the mixing weights I also have problems with simple mixing during first 200 iterations. What else can I do for this system? Is it even possible to use Pulay mixing here? Regards, Artem

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