[CP2K-user] [CP2K:21284] Questions about NEGF calculations

[Michael LaCount]

Hello,

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:

   1. 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.
   2. 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.

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