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Charged System Calculations: Changing NELECT

Posted: Mon Nov 30, 2015 1:50 pm
by mishralu
I am working on Oxygen vacancies calculations and understand that NELECT automatically modifies the no. of electrons(hence charge..?). So, if I remove one Oxygen atom from the system, NELECT automatically reduces by 6(ZVAL for O). The question is-is there any necessity of changing NELECT here?, If I want to model the charged system, how shall I modify the NELECT value?

Re: Charged System Calculations: Changing NELECT

Posted: Thu Sep 12, 2024 7:50 am
by support_vasp

Hi,

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