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

[Georg Kastlunger]

Thanks again!

But one last question remains and it is the following:
What is the energy reference ( energy zero point) for the eigenvalues 
and the fermi energy in the standard output?

Thank you very much for your help!

Georg


On 02/06/2012 04:16 PM, Ask Hjorth Larsen wrote:
> 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
>
>