Suppose if we want to know the defect formation energy of a single nitrogen vacancy, when I specify "vacancy N " in GULP. The output says only one defect has been created.
But how can I take it confidently that only one nitrogen vacancy is being created ?
I want to study the defect formation energy in the presence of one vacancy only. How can I know that specifying as “vacancy N” for say, calcium nitride ensures only one nitrogen vacancy is created though the output says 1 defect has been created ?
Computer software doesn’t generally play pranks on you, so if it says that one vacancy has been created then usually that’s what it’s done.
You could be more specific and give the coordinates of the vacancy you want in the input. You could also count the number of atoms in the non-defective region 1 and the defective region 1 to see that they differ by 1, or take the coordinates from the output and visualise them to look for the vacancy.
