[Pw_forum] Slab relaxation with constrained atoms

[Christopher Heard]

Dear all,

I am trying to perform a slab relaxation calculation, where the geometry of most of the layers is constrained, but the top few are free to rearrange.
I intend to then do some work with an adsorbate (also free to relax).  Unfortunately, I can't seem to figure out how to constrain the positions of some atoms and not others, in a relaxation calculation.
I've trawled the forum and the user guide and the INPUT documentation, so this is my last option.  I see one person asked exactly the same question, but there was no reply in the forum archive!

I'm sure it's very simple, but thanks to whomever can help,

Regards,
Chris


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Chris Heard, PhD student, University of Birmingham, UK
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