Charged System Calculations: Changing NELECT
Posted: Mon Nov 30, 2015 1:50 pm
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?