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Vacancy study with OpenMx
Date: 2018/09/12 23:49
Name: Samuel Dechamps   <samuel.dechamps@uclouvain.be>

Dear OpenMX users and developers,

I would like to study the effect of vacancies in 2D materials.

In an usual way, I'd have removed an atom from my initial structure.

However, OpenMX provides the feature of considering an empty atom instead of removing one in order to simulate a vacancy.

Is there a difference between both methods ?
Is one more valid than the other ?

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 ?

Thanks for your reply,
Best regards,
Samuel Dechamps

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Re: Vacancy study with OpenMx ( No.1 )
Date: 2018/09/13 13:01
Name: Naoya Yamaguchi

Hi,

>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.

Regards,
Naoya Yamaguchi
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