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
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suchi
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Relax first layer of atoms only
Last edited by suchi on Wed Jan 24, 2007 11:43 am, edited 1 time in total.
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job
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Relax first layer of atoms only
Selective Dynamics in POSCAR. See the manual.
Last edited by job on Wed Jan 24, 2007 12:03 pm, edited 1 time in total.
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suchi
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Relax first layer of atoms only
Got it! Thanks very much!
S
S
Last edited by suchi on Wed Jan 24, 2007 12:14 pm, edited 1 time in total.