[Pw_forum] relax vs MD

Nicola Marzari marzari at MIT.EDU
Wed Apr 12 10:08:13 CEST 2006

Dear Lin,

you should use pwscf, relax, but first you should complete
successfully problem sets 2 and 3 from


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

Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

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