Model potential

[Piotr Żemojtel]

Hi,

I've encountered a problem after trying to calculate the Vq0 term of Potential Alignment. The image I'm enclosing should be self-explanatory.

1. It's all good that my Vdiff looks like this?

2. What parameters in the coffee input affect the V_r.npy file that it stays the same for all of the cases I'm trying to apply it to?

[Mit Naik]

Hi,

Does your defect charge density match well with the Gaussian charge? 

The DFT diff should be close to the model if the defect charge is well localized (and well represented by a Gaussian) in the supercell.

Best,

Mit