[Wien] mini

[Peter Blaha]

Have you looked into case.outputM ?
I agree, it is not well described, but maybe you find some hint ...

How is your case.inM file ?
The value in the first line gives the "stop" criterium.

Using -fc 0.5    tells about the accuracy of the forces, but not when
minimization should stop.

> > I was wondering why is mini stopping telling me mini is complete when I
> have forces left at 1.8. I'm using an fc of 0.5. What are the stop criteria
> anc can I change them. I need to fix this as I seem to have a slight
> asymmetry in the structure which has not been reported previously (they let
> all forces relax tu inder 0.7 Ryd).


                                      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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