Taillefumier Mathieu

I fixed it in SIRIUS code. Will be fixed next time SIRIUS is updated.

I also agree with you. This was a choice at the beginning. SIRIUS has absolutely everything to pass information about pseudo-potentials in the interface. It is done that way in...

The solution for NUM_MAG_DIMS is 3 for full non colinear magnetism, NUM_MAG_DIMS = 1 for colinear magnetism and we can remove it for simple DFT. MAGNETIZATION is a parameter that...

I also corrected the typo in the wiki page. NUM_MAG_DIMS should 3 for non colinear magnetism.

unless it is research would it be possible to get the coordinates of the atoms.

The problem may come from the generation of the radial part of the pseudo-wave functions because CP2K set the radial part to zero when the magnetization is on. As @dev-zero...

you are right. it was actually wrong and I suppressed the compilation dependent part. Thanks.

cp2k implementation of dft+U is incomplete and takes for granted that the hubbard correction should be applied to the last (partially) quantum atomic level of each relevant atomic species. SIRIUS...

> the cp2k implementation of DFT+U is a simplified version of the entire theory. I could not find where n and l information are given in the input file that's...

> > the cp2k implementation of DFT+U is a simplified version of the entire theory. > > I could not find where n and l information are given in the...