[Pw_forum] energy origin in espresso

[Paolo Giannozzi]

On Jun 25, 2009, at 7:59 , ambavale sagar wrote:

> I have heard that if energy origin is arbitrary (e.g. in siesta code)

in all codes asuming periodic boundary conditions

> 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.

yes, this is a simple way to find a common alignment

Paolo
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222