<p dir="ltr">OK, I guess I did do MSR1a+charge.</p>
<p dir="ltr">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.</p>
<p dir="ltr">---<br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br>
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Corrosion in 4D <a href="http://MURI4D.numis.northwestern.edu">http://MURI4D.numis.northwestern.edu</a><br>
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</p>
<div class="gmail_quote">On Feb 22, 2016 22:21, "Hu, Wenhao" <<a href="mailto:wenhao-hu@uiowa.edu">wenhao-hu@uiowa.edu</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi, Professor Marks:<br>
<br>
The following is the results from the label of :NEC:<br>
<br>
:NEC03: NUCLEAR AND ELECTRONIC CHARGE 814.00000 813.99598 Valence<br>
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 814.00000 813.96208<br>
:NEC02: NUCLEAR AND ELECTRONIC CHARGE 814.00000 814.00000<br>
:NEC03: NUCLEAR AND ELECTRONIC CHARGE 814.00000 814.00092 Valence<br>
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 814.00000 813.96207<br>
:NEC02: NUCLEAR AND ELECTRONIC CHARGE 814.00000 814.00000<br>
:NEC03: NUCLEAR AND ELECTRONIC CHARGE 814.00000 814.00091 Valence<br>
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 814.00000 813.96207<br>
:NEC02: NUCLEAR AND ELECTRONIC CHARGE 814.00000 814.00000<br>
:NEC03: NUCLEAR AND ELECTRONIC CHARGE 814.00000 814.00063 Valence<br>
<br>
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.<br>
<br>
Thank you very much for your help. I really appreciate it.<br>
<br>
Wenhao<br>
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