[gpaw-users] How can the vacuum potential be found out

[Ask Hjorth Larsen]

Hi

On Mon, 6 Feb 2012, Georg Kastlunger wrote:

> Dear Ask,
>
> thank you very much for the answer!
>
> I have already tried to print the potential and it worked well.
>
> As usual one answer leads to two new questions:
>
> The first one is quite simple. Which units are used in the output of the
> effective potential?

Hartree and Bohr are used internally in the calculator (as opposed to the 
text output and the "nice" return values like calc.get_something(), where 
eV and Ang are used).

> The second one deals with the definition of the effective potential. Is
> the effective potential calculated as the sum of Coulomb and XC
> potential or is it something else?
>
> Thanks in advance
> Best regards Georg

In PAW, the effective potential is vHartree + vxc + vbar, where vbar are 
fixed contributions from the atomic setups.

Regards
Ask