[Pw_forum] relaxating only z coordinate
Dear Manoj i.e now in your input file the atomic position card will look like: ATOMIC POSITIONS Si 000001 Si0.50.50.5001 Si0.70.70.7100 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 Message-ID: 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 Message-ID: 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 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090924/cd3a1dde/attachment-0001.htm
[Pw_forum] relaxating only z coordinate
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 000001 Si0.50.50.5001 Si0.70.70.7100 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 Message-ID: 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 Message-ID: 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
[Pw_forum] relaxating only z coordinate?
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 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
[Pw_forum] relaxating only z coordinate?
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 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 >
[Pw_forum] relaxating only z coordinate?
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
