| Re: Vacancy study with OpenMx ( No.1 )|
- Date: 2018/09/13 13:01
- Name: Naoya Yamaguchi
>After reading : http://www.openmx-square.org/openmx_man3.7/node29.html, I understood that the empty atom approach will set a zero flat potential at the vacancy site.
>However, having no atom at all would also lead to such potential configuration ?
It is true in terms of potentials, but PAOs are assigned around atoms apart from plane wave basis sets, and in vacancies, there may be the lack of basis functions, which disturbs the description of vacancy states. So I think the empty atom scheme is effective.