Anton Kozhevnikov

@mtaillefumier can you have a look, please? We probably need to tag the new version, because latest lda+u+v is just merged into `develop` branch.

It works, but I don't want to merge this PR now. Let is sit here for a while, until we update more urgent stuff.

Is there an easy way to reproduce this build (for example, Dockerfile based on FreeBSD 13.1)?

To be more specific: test26 (NiO lsda+u, but can be simple lsda) will give _slightly_ different final result depending on the initial magnetization of 2/-2 or 2.2/-2.2. The total energy...

The corresponding PR is https://github.com/electronic-structure/SIRIUS/pull/741

Hi Tiziano! Out of curiosity, can you provide a unit cell definition and initial MT radii (I guess they come from the species files). There is an extra-step in blowing...

@dev-zero this is a good link, I can start from here

I checked the calculation. Its a high-accuracy run with hand-crafted species file. I will send you the carbon species. With mixing beta=0.3 it converges for a coarse [2,2,2] k-grid.

For SIRIUS we should change the way Hubbard orbitals are loaded. We either set the atomic orbital for a particular ℓ-channel (allow multiple ℓ-channels) or we set plane-wave coefficients of...

Iurii @timrov , can I assume that the case of spin-orbit + Hubbard is not going to be used in the nearest future? If it is important, how the localized...