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Posted: **Tue Apr 06, 2021 11:05 am**

Greetings!

I am calculating CeO2 surfaces with oxygen vacancies. Is it possible to use Ce_3 pseudopotential for the neighboring atoms of the vacancy and Ce pseudopotential for the rest of Ce atoms in the cell?
How can I differentiate Ce_3 from Ce atoms in the POSCAR file?

Thank you very much

Posted: **Tue Apr 06, 2021 2:31 pm**

You have to provide the number and order of different elements in the POSCAR file:
https://www.vasp.at/wiki/index.php/POSCAR

You have to provide a POTCAR file for each element and concatenate them into one final POTCAR file.
The POTCAR files of each element can be any.

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Using different pseudopotentials for the same element

Using different pseudopotentials for the same element

Re: Using different pseudopotentials for the same element