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
Different pot. Engergy for different Versions of PBE-Pseudopot. for Au
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berni_k86
Different pot. Engergy for different Versions of PBE-Pseudopot. for Au
Last edited by berni_k86 on Fri Oct 19, 2012 5:51 pm, edited 1 time in total.
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support_vasp
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Re: Different pot. Engergy for different Versions of PBE-Pseudopot. for Au
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