I'm trying to study the effects of introducing vacancy defects in my material. If I optimize my structure and find the lattice parameter before introducing vacancy, should I again optimize my structure after creating the vacancy?
Kindly give your thoughts!
Dear Hannah Jeniffer ,
Yes ! because from a theoretical point of view you have a "new compound". In addition to optimizing the structure, you must also optimize the positions of the atoms in the structure.
Good calculation
Best regards
Carlos
If you want your defect to retain its properties but optimize the rest of the system, most quantum chemical packages allow you to freeze the coordinates of entities required for the defect to retain its characteristics and launch an optimization of everything else.
If the defect is at least somewhat stable, it should survive a subsequent unfrozen optimization, so first preoptimize with frozen defect coordinates and then perform a second opimization with all coordinates being free.
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