Hello,<div><br /></div><div>I want to run some NEGF calculations for GaN to get IV curves, and to see how the curve changes as defects/impurities are added to the GaN. I have had some success in creating jobs based on the example files from the regtest directory. but I wanted to clarify a few points:</div><div><ol><li>Does the contact need to be a metal? My original plan was to use GaN for each portion of the NEGF calculation similar to the Li-chain example. But I don't know if this is a problem or not.</li><li>Assuming I can use GaN for each portion of the NEGF calculation, is adding additional molecular orbitals (ADDED_MOS) still required. My assumption is yes, but I wanted to see if that was the case and whether the OT method could be used for the calculations to speed things up.</li></ol></div>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/4daa3c21-d1e8-4c30-bb4b-2e9fc8a8d910n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/4daa3c21-d1e8-4c30-bb4b-2e9fc8a8d910n%40googlegroups.com</a>.<br />