Iurii Timrov

Hi guys, A few points: - Wannier functions are not currently supported. Recently I have started working on this. I made progress on the spin-unpolarized case. Now I am working...

Thanks for your replies! > I do not think that DFT should have a problem treating this but it might not be straightforward to implement a full relativistic DFT. As...

Fully-relativistic PPs are generated by solving a Dirac equation for an atom. But we do not need to solve a Dirac equation in a solid (instead we solve a Pauli-type...

> can I assume that the case of spin-orbit + Hubbard is not going to be used in the nearest future? Hard to say. There is a PhD student in...

In the new version of QE we want to do something similar: to have [i,j,k] where i,j,k=-1,0,+1 to indicate neighbouring cells.

> "l": [2, 1] Well, to me it is evident