Michael F. Herbst

Yes, increasing the vacuum is amongst the things you have to do, but another problem is that the positively charged ions might repell each other across the domain you simulate...

Same here :smile: Please let us know!

> non-uniform charge background You can add an arbitrary potential to the Hamiltonian, for example using the `ExternalFromReal` term (see [this example](https://github.com/JuliaMolSim/DFTK.jl/blob/master/examples/polarizability.jl) for a way to add an electric field...

Re dipole corrections. I have a draft branch with this I can share. It has a reasonable API. I think it should also work but it might have some strange...

No I wanted to try that, but never got to it. I follow GPAW. just compute the dipole moment in the cell (taking the centre as a reference) and from...

I think it's this one: http://dx.doi.org/10.1103/physrevb.59.12301

absolutely. Ah yes sorry you thought about molecules. I only read dipole corrections and heard my cue ;).

Sure. I might still pick it up again though ... not sure yet.

I agree it would be nice, but is pretty orthogonal to what we want to tackle in the near future. Direct minimisation is probably not of much help, I'd say,...

@thchr Thanks for the pointer. I made a comment about this in #503 and #533. If we could somehow merge our routines (and generalise them to Plots rather than just...