Different pot. Engergy for different Versions of PBE-Pseudopot. for Au
Posted: Fri Oct 19, 2012 5:51 pm
Hello everyone!
I am using vasp 5.3 and I wanted to test different versions of the PBE-Pseudopotentials. Therefore I did calculations for 5 layers of Gold with the following versions of the Pseudopotentials:
- PAW_PBE Au 06Sep2000 (Green curve in the plot)
- PAW_PBE Au 04Oct2007 (Red curve in the plot)
Then I averaged the potential energy and plottet it in dependence of the z-coordinate.
Here is the plot:
https://www.dropbox.com/s/70alsi7f2cioi ... ew_pot.jpg
The plot shows, that the workfunction is the same for both versions of the potential, but within the bulk region of the Gold the potential energy is very different.
I wanted to ask, if anyone of you has an explanation for this?
kind regards,
berni
I am using vasp 5.3 and I wanted to test different versions of the PBE-Pseudopotentials. Therefore I did calculations for 5 layers of Gold with the following versions of the Pseudopotentials:
- PAW_PBE Au 06Sep2000 (Green curve in the plot)
- PAW_PBE Au 04Oct2007 (Red curve in the plot)
Then I averaged the potential energy and plottet it in dependence of the z-coordinate.
Here is the plot:
https://www.dropbox.com/s/70alsi7f2cioi ... ew_pot.jpg
The plot shows, that the workfunction is the same for both versions of the potential, but within the bulk region of the Gold the potential energy is very different.
I wanted to ask, if anyone of you has an explanation for this?
kind regards,
berni