[Pw_forum] relax vs MD

[Nicola Marzari]

Dear Lin,

you should use pwscf, relax, but first you should complete
successfully problem sets 2 and 3 from
http://ocw.mit.edu/OcwWeb/Materials-Science-and-Engineering/3-320Spring-2005/CourseHome/index.htm

			nicola


Lin Zhuang wrote:

> Hi there,
> I am a newbie of Quantum ESPRESSO, I plan to do some calculation about 
> adsorption energy, e.g., oxygen molecule adsorbed on a Pt slab. I wonder 
> that the proper calculation type should be 'relax' or 'md', what is the 
> major difference between these two calculations? would CPMD be better in 
> this case?
> Any suggestion would be greatly appreciated.
> with best regards,
> Lin

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