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Posted: **Thu Oct 25, 2012 4:38 pm**

I know the reference energy zero point is relevant to the pseudopotentials, but I am not sure the details. If a compound contains several elements, which element's pseudopotential determines the reference energy zero point?

Besides, is there any difference between the energy zero point of a regular GGA scf calculation and that of a HSE calculation using the same GGA psedopotential?

I'm looking forward for your reply!

Posted: **Sun Oct 28, 2012 5:45 am**

admin, can you help me? It puzzles me for a long time.

Posted: **Tue Nov 13, 2012 11:03 am**

[quote="w6765579"]
If a compound contains several elements, which element's pseudopotential determines the reference energy zero point?
[/quote]
The average of the SCF potential is taken to be the reference zero.