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 --------------------------------------------------------------------------- Chris Heard, PhD student, University of Birmingham, UK ---------------------------------------------------------------------------
