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Relax first layer of atoms only

Posted: Wed Jan 24, 2007 11:43 am
by suchi
Hi,

In surface calculations, how & where do I set my parameters so as to relax only the first layer of atoms, keeping the layers below frozen?

Thanks for any help on this!
S

Relax first layer of atoms only

Posted: Wed Jan 24, 2007 12:03 pm
by job
Selective Dynamics in POSCAR. See the manual.

Relax first layer of atoms only

Posted: Wed Jan 24, 2007 12:14 pm
by suchi
Got it! Thanks very much!
S