[Wien] mini with constrains

[Gilles Hug]

Ok very good so I proceed like that.
The real question was what happens if I have for example two of such  
atoms?
Does mini search in a 4 dimensions space or in a 2 dimensions space?
Even though the result will always be the same the efficiency might be  
different.
Cheers,
Gilles

Le 22 mars 05, à 19:15, Peter Blaha a écrit :

> 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
>> LEM ONERA-CNRS
>> BP 72
>> 92322 Châtillon
>> France
>> +33 1 46 73 45 42
>> gilles.hug at onera.fr
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
>
>                                       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
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>
Dr. Gilles Hug
LEM ONERA-CNRS
BP 72
92322 Châtillon
France
+33 1 46 73 45 42
gilles.hug at onera.fr