GPAW independent atom potentials with ionic form factors

[jacobjma]

The EELS code got me thinking that it will be possible to introduce a GPAW indepedent atom potential parametrization. In this implementation the radial potential would be calculated at the first stage of a simulation. This would have two benefits:

• A very direct comparison to solid state GPAW potentials
• Ability to include any partial charges, on any atom, from first priciples, but stay within the fast independent atom model. Some multislice codes, include an ionic parametrization for specific atoms, which is useful for simulating important cases such as oxides. I believe abTEM would be able to do this for any atom and any reasonable charge using GPAW.

[TomaSusi]

Sounds like an excellent idea, and I guess you did some related work already for the original pyQSTEM paper?

[jacobjma]

I have done most of the work. At the time, I did not know about GPAW's single atom all-electron module, so getting single atom DFT calculations to converge was painful.