Charged System Calculations: Changing NELECT
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mishralu
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Charged System Calculations: Changing NELECT
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?
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support_vasp
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Re: Charged System Calculations: Changing NELECT
Hi,
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