[Wien] LDA+U changed between the versions?

[Peter Blaha]

What happens when you copy the clm* dmat* vorb* files from one directory
to the other and continue.

Did you just reach another state ? It could be because of different mixing...

> Thanks for your comments. It is a good idea to download a newer version 
> anyway, but unfortunately my problem is of different sort. I can 
> converged to the machine accuracy both calculations, WIEN2k_07 and 
> WIEN2k_09, and the results are physically different. I have no problem 
> with convergence in either case, and can verify manually that both 
> calculations are fully converged. The problem is therefore unrelated to 
> a possible bug in the mixing scheme.
> 

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                                       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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