[Pw_forum] energy origin in espresso

[ambavale sagar]

Dear all,
Can I simply compare the energy levels of two molecules / molecule and slab calculated using espresso? I have heard that if energy origin is arbitrary (e.g. in siesta code) then one have to use a common reference to compare the levels of different calculations. For this purpose one can use e.g. take a hydrogen molecule 10 Å away from the slab or molecule, whose bonding orbital can be taken as reference.


Regards
Sagar Ambavale
PhD student
The M.S. University of Baroda
India


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