[Pw_forum] relaxating only z coordinate?

[Manoj Srivastava]

Thanks Hai-Ping!

-Manoj

On Thu, 24 Sep 2009, lan haiping wrote:

> 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
> >
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> > Pw_forum at pwscf.org
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> >
> 
> 
> 
> -- 
> Hai-Ping Lan
> Department of Electronics ,
> Peking University , Bejing, 100871
> lanhaiping at gmail.com, hplan at pku.edu.cn
>