[Pw_forum] Slab relaxation with constrained atoms

[Christopher Heard]

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 [ismotochi at gmail.com]
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
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