[Wien] Question on convergence of charged state

[Laurence Marks]

OK, I guess I did do MSR1a+charge.

I don't think there is an issue, just switch to MSR1. For insulators MSR1a
often converges the charge & forces very well. For metals a -cc of 0.001 is
more normal, and you probably have a metal (degenerate semiconductor) due
to the charge.

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
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On Feb 22, 2016 22:21, "Hu, Wenhao" <wenhao-hu at uiowa.edu> wrote:

> 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
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