[Pw_forum] relax vs MD

Lin Zhuang lzhuang at whu.edu.cn
Wed Apr 12 08:36:32 CEST 2006


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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