About the non-collinear projected magnetization formula used by vasp.

[hszhao.cn@gmail.com]

For LNONCOLLINEAR=.TRUE., i.e., spin-orbit coupling case, the following formula is used by vasp to calculate the non-collinear projected magnetization:

1/2 \sum _{\mu ,\nu =1}^{2}\sigma _{\mu \nu }^{j}\langle \chi _{n{\bf {k}}}^{\mu }|Y_{lm}^{\alpha }\rangle \langle Y_{lm}^{\alpha }|\chi _{n{\bf {k}}}^{\nu }\rangle

But the formula, in my opinion, is still a little complicated. Would you please explain to me the physical meaning and the work logic behind it?

Regards,
HZ

[support_vasp]

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. I would advise reading through the reference on the LNONCOLLINEAR wiki page and then subsequent references therein. If this does not help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP