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!
energy zero point
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w6765579
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energy zero point
Last edited by w6765579 on Thu Oct 25, 2012 4:38 pm, edited 1 time in total.
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w6765579
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energy zero point
admin, can you help me? It puzzles me for a long time.
Last edited by w6765579 on Sun Oct 28, 2012 5:45 am, edited 1 time in total.
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tlchan
energy zero point
[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.
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.
Last edited by tlchan on Tue Nov 13, 2012 11:03 am, edited 1 time in total.