[Pw_forum] about example 03 (Al relaxation)

Cyrille Barreteau cbarreteau at cea.fr
Thu Feb 3 19:04:11 CET 2005

If you take a less symmetric surface such as a vicinal
surface or a reconstructed (missing row reconstruction for
example) then you will find x,y,z relaxation...
cyrille barreteau

> Aritz Leonardo wrote:
>> Hello:
>> I have a short question. I am trying to relax Magnesium surfaces in
>> the same way as example03 for aluminium.
>> When I run the example what I don't understand is that only
>> Z-direction is relaxed. How come that atoms do not relax moving in X
>> and Y direction? As far as I understand from the input, there are not
>> fixed directions of atom positions so in principle they should all
>> move in 3 directions.
> symmetry  (which is found by the code and preserved during relaxation)
> is the reason
> stefano deGironcoli
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