Thanks Sagar! On Thu, 24 Sep 2009, ambavale sagar wrote:
> Dear Manoj i.e now in your input file the atomic position card will look like: ATOMIC POSITIONS Si 0 0 0 0 0 1 Si 0.5 0.5 0.5 0 0 1 Si 0.7 0.7 0.7 1 0 0 This atomic position card allow you to displace first two atoms in z direction while the third Si in x direction. Regards Sagar Ambavale The M. S. University of Baroda India =============================== Message: 8 Date: Wed, 23 Sep 2009 17:50:22 -0400 (EDT) From: Manoj Srivastava <ma...@phys.ufl.edu> Subject: [Pw_forum] relaxating only z coordinate? To: PWSCF Forum <pw_forum at pwscf.org> Message-ID: <Pine.GSO.4.21.0909231745570.15412-100000 at neptune.phys.ufl.edu> Content-Type: TEXT/PLAIN; charset=US-ASCII 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 ------------------------------ Message: 9 Date: Thu, 24 Sep 2009 06:29:11 +0800 From: lan haiping <lanhaip...@gmail.com> Subject: Re: [Pw_forum] relaxating only z coordinate? To: PWSCF Forum <pw_forum at pwscf.org> Message-ID: <c92002fa0909231529v5070ed6yd2263af504c2dd61 at mail.gmail.com> Content-Type: text/plain; charset="iso-8859-1" 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 From cricket scores to your friends. Try the Yahoo! India Homepage! http://in.yahoo.com/trynew