Michael F. Herbst

This really surprises me, because other codes also have occupation thresholds at a similar value than us to the best of my knowledge. To be investigated further, I guess.

Indeed @simonganne01 nobody is actively working on PAW. As you mention it would be considerable work (but also very interesting) and we would be open and support any help in...

> I don't think it's that much work especially now that we've got numerical pseudos well we don't have ultrasofts. That would be the first step, getting all this augmentation...

Not quite, it's more of a programming question. The next step to expand DFTK towards PAW on the SCF-side and the diagonalisation would be to implement ultrasoft pseudos. This gets...

I agree and yes the idea was to longterm have the pseudo stuff live in pspio.

Philosophially I don't agree with this (because that's against the composability idea of julia to depend on anything a *user* could need ... more details we can bikeshed in person),...

Ok, I agree that almost any use will need it in the future, for sure it's the 98% use case, so it does probably make life easier for many.

Thanks @JaydevSR. I think `parse_system` is probably an important one to fix, that gets used a lot. Otherwise I think a helpful message in `irrfbz_path` for the case that `dim...

Oh and having looked at the code for 1s: I think if you actually manually supply the `kpath` it should work in 3D, but I might overlook something.

Personally I don't care so much about the name.