[Wien] Convergence problem

[Peter Blaha]

> By saying  "I would use a much smaller value of RKMax at the beginning (to make sure not to get problems from this). You can increase it later..."
>
> Do you mean the overcompleteness?
>
> I meet a convergence problem in iron included compound recently, too. At first I use RKmax=7.0 (the plane waves per atom is about 75), it seems easier to get converged. However when I tried to increase the RKmax to 7.5, I can't get converged charge. But the energy converged very well. The total energy difference is 10mRy for different RKmax. Do you think I don't need to increase the RKmax at all?

When you change RKMax for Fe from 7 to 7.5 it is certainly NOT a problem
of overcompleteness.
My guess: You do not   save_lapw    a calculation before changing any
computational parameters. This leads to convergence problems due to the
old *.broyd* files....

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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