[Wien] Question on convergence of charged state

[Hu, Wenhao]

Hi, Professor Marks:

The following is the results from the label of :NEC:

:NEC03: NUCLEAR AND ELECTRONIC CHARGE    814.00000   813.99598 Valence
:NEC01: NUCLEAR AND ELECTRONIC CHARGE    814.00000   813.96208
:NEC02: NUCLEAR AND ELECTRONIC CHARGE    814.00000   814.00000
:NEC03: NUCLEAR AND ELECTRONIC CHARGE    814.00000   814.00092 Valence
:NEC01: NUCLEAR AND ELECTRONIC CHARGE    814.00000   813.96207
:NEC02: NUCLEAR AND ELECTRONIC CHARGE    814.00000   814.00000
:NEC03: NUCLEAR AND ELECTRONIC CHARGE    814.00000   814.00091 Valence
:NEC01: NUCLEAR AND ELECTRONIC CHARGE    814.00000   813.96207
:NEC02: NUCLEAR AND ELECTRONIC CHARGE    814.00000   814.00000
:NEC03: NUCLEAR AND ELECTRONIC CHARGE    814.00000   814.00063 Valence

About the charged state of defects in diamond, transitions among different charged states are possible to show up depending on the location of the Fermi energy. You can think about the nitrogen vacancy center, which has two stable states, i.e. neutral and -1 charged. The latter is proved to exhibit a spin one ground state.  Even though the supercell calculations have some flaws, my calculations so far qualitatively show a similar result in some charged isolated vacancy depending on various factors. The charged electron should be delocalized, but I can’t confirm the extent without a converged results. The thing I can confirm is that the magnetic moment are all from the defect level. Or maybe I didn’t get your question very well. If any other information about my calculation is needed, please let me know.

Thank you very much for your help. I really appreciate it.

Wenhao