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://www.democritos.it/pipermail/pw_forum/attachments/20090924/ac5c3cb0/attachment-0001.htm