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