[ase-users] Z-matrix format optimization

[Glen Jenness]

VASP does not support Z-matrix.  However, SIESTA does support Z-matrices
(and it's free!), however I am not sure if you can do the kind of
constrained minimization that you're looking for with SIESTA.

Glen

On Fri, Sep 14, 2012 at 2:27 AM, Marcin Dulak <Marcin.Dulak at fysik.dtu.dk>wrote:

> Hi,
>
> ASE does not support Z-matrix, i'm not sure if vasp does.
>
> Best regards,
>
> Marcin
>
> On 09/14/12 03:36, Huang Bing wrote:
> > Hi, all
> > Can one optimize structures in Z-matrix format using vasp?
> > Sometimes, XYZ constraints is far to enough such as in the
> > case of O2/Cu(111) with the distance of the center of mass
> > of O2 relative to Cu(111) fixed, relaxing only the other degrees
> > of freedom.
> >
> > Best Regards,
> > Bing
>
>
> --
> ***********************************
>
> Marcin Dulak
> Technical University of Denmark
> Department of Physics
> Building 307, Room 229
> DK-2800 Kongens Lyngby
> Denmark
> Tel.: (+45) 4525 3157
> Fax.: (+45) 4593 2399
> email: Marcin.Dulak at fysik.dtu.dk
>
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>
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-- 
Dr. Glen Jenness
Schmidt Group
Department of Chemistry
University of Wisconsin - Madison
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