Remanent magnetization?

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Remanent magnetization?

Post by Iraola » Wed Jul 11, 2018 8:33 am

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:


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.
bands.png (8.91 KiB) Viewed 767 times

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