[ase-users] Z-matrix format optimization

[Marcin Dulak]

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


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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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