Thank you, just to clarify, do you need to specify any constraint keywords somewhere along with it? Or simply the usual relax input file, just with 1 1 1 or 0 0 0 after the coordinate lines?
Thanks again, Chris ________________________________________ From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] On Behalf Of isaac motochi [[email protected]] Sent: 18 August 2011 15:40 To: PWSCF Forum Subject: Re: [Pw_forum] Slab relaxation with constrained atoms Those that you want constrained, put 0 0 0 after them while those you want to relax, put 1 1 1. Isaac Motochi University of Witwatersrand _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
