[Pw_forum] relaxating only z coordinate?

[lan haiping]

Hi, Please check INPUT_PW document,  you will find below description:
if_pos(1), if_pos(2), if_pos(3) INTEGER  *Default:* 1

component i of the force for this atom is multiplied by if_pos(i),
which must be either 0 or 1.  Used to keep selected atoms and/or
selected components fixed in meta-dynamics, neb, smd, MD dynamics or
structural optimization run.

If you want to fix some atom or some direction , just set if_pos(i) =0 .

Regards,

Hai-Ping

On Thu, Sep 24, 2009 at 5:50 AM, Manoj Srivastava <manoj at phys.ufl.edu>wrote:

> Dear PWSCF users,
>  This might have been answered previously, but I was unable to find
> it. How can one relax only z coordinate of atoms inside unit cell using
> PW? In other words how can I constrain x and y coordinates of atoms during
> relaxation?
>
>
> Regards,
> Manoj Srivastava
> University of Florida
> Gainesville, FL
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090924/ac5c3cb0/attachment.html>