ABINIT Discussion Forums

Dear all,

I have been performing some band structure calculations with NC and PAW pseudopotentials. The calculations have been performed with the following Abinit parameters:

-nsppol=1
-nspinor=1
-nspden=1

Having a look to the bands obtained, it seems that there is some remanent magnetization, since the bands seem to "repeal" each other at the K-points where they should cross (see attached image). Howevere, I do not understand how it can be a magnetic effect if I am using scalar wave-functions (spinor=1) and if there can be any magnetization if nspden=1.

When I include Spin-Orbit coupling (with the same parameters, but nspinor=2), the same behaviour is observed.

Does anyone have any idea of what can be happening? Can be a remanent magnetization or other magnetic effect? How can I check the total and local (let us say, "atomic") magnetization in the .out file with nspden=1?

Thank you.

Best regards.