[Wien] mini

[Michael Gurnett]

Thank you Peter, If I'd read the manual a little bit better I would have
spotted what TOLF in case.inM was. Thanks for the help.

Michael

----- Original Message ----- 
From: "Peter Blaha" <pblaha at zeus.theochem.tuwien.ac.at>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Thursday, February 12, 2004 2:15 PM
Subject: Re: [Wien] mini


> 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
> --------------------------------------------------------------------------
> 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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