[Wien] mini with constrains

Peter Blaha pblaha at zeus.theochem.tuwien.ac.at
Tue Mar 22 19:15:53 CET 2005

No need to worry. WIEN2k preservs symmetry (unless there is a bug).
In your case, this positions will have only two independend forces, one 
for xy, theother for z. So mini gets always symmetry adapted forces.
So you should not change anything.

> Is there a way to link two parameters in mini?
> Basically I would like to minimize position of atoms at position where both x
> and y may vary but are related.
> In the present case atoms at 16k position in I4/mcm are located on a miror and
> give position like (xy0, -x-y0, -yx0, y-x0, etc..)
> Of course I can free both x and y but then I have more free parameters than
> allowed in the space group. This may increase computational time?
> I wonder also if the atom will stay on the mirror (probably yes).
> Thank you for advise,
> Gilles
> Dr. Gilles Hug
> BP 72
> 92322 Châtillon
> France
> +33 1 46 73 45 42
> gilles.hug at onera.fr
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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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