Vacancies calculation with Quanty?

asked by Ling Ye (2024/06/07 08:24)

Dear Maurits,

Hello!

I was trying to see if there is spin on hBN with defects with the expectation value calculation of Quanty. However, for vacancies on hBN, I can't seem to define the spin-orbitals nicely. Is there a way to get pass that and still run the calculation with Quanty?

Best wishes, Chris Ling