[Wien] Convergence between wien2k11.1 and wien2k13.1

[Peter Blaha]

Yes, it is possible that for some cases the scf-cycle with wien2k_13.1 will take a bit longer
than with previous versions.

Mixing is always a compromise between effectiveness and stability. I prefer to have a mixer
which basically NEVER "diverges" (see the many questions and tricks how to converge more
tricky cases in older versions) instead of one that is a few iterations faster in good cases
but crashes/fails for more complicated ones.

The new version 14.1 will have a modified mixer again, which is again a bit faster also for
"good" cases.

L.Marks is constantly working on his mixing and you can expect some improvements every year....


Am 27.06.2014 17:29, schrieb Yongxin Yao:
> Dear users:
>      In various cases, I noticed that it will take wien2k13.1 some additional iterations to converge if I start from the converged results of wien2k11.1, and vice sersa.
> The total energies also show some sizable difference. Is it as expected? Is there any simple explanation? Thanks.
>      Regards, Yongxin
>
>
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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