Gaspard Kemlin
Gaspard Kemlin
Couldn't we use what is implemented now for the first iterations of the SCF ? Because it seems to work well already. And then, once the first cycles are over,...
Yes, indeed. Even `symmetries=false` in the model gives different results. > You're sure this is not because of this being a metal? I've tried with magnesium and I don't manage...
Ok, so I'm trying to summarize what happens :smile: If I'm not mistaking, we are currently facing two issues : 1. the first one is the symmetry thing spotted by...
I'm not sure I see what you mean : If the `δρ0` out of the first `apply_χ0_4P` is completely screwd up, how can we deal with it ? If we...
I've normalized the rhs of every sternheimer (ie `δHψkn` is normalized) and now the CG stagnates at `6e-12` instead of `1e-11` ! The tolerance we're asking from ForwardDiff is `5e-12`......
Yes ! I suggest we keep this branch pending then, I create a new one with only the doc update with the paper and we talk about the cg at...
Ok, so I close this PR and create a new one for the CG.
Hi, that's a good question. From my very sparse experience with spins (I think it only concerns what we did with Fe2MnAl), I remember that - for a fixed spin...
Thanks for the push, I could pull and it works fine. Both pushing and pulling files work :)
There is just one thing I don't understand : when I delete a file on my rM, then the next time I sync it actually tries to push it again...