I have recently been working with non-collinear antiferromagnetic systems. I understand that, in order to obtain spin density, one must obtain the electron density in one configuration of spin and subtract the electron density in the other configuration.

I am unsure as to how to go about this in my non-collinear system. Is it as simple as obtaining the electron density with my original antiferromagnetic configuration and then inverting the spin and running another SCF calculation? Is it necessary to restrict the spin configuration in any way?

If anyone has experience with this, please let me know!


Extracting the spin density should supposedly be as simple as reading the CHGCAR and extracting the X Y Z density separately (It is all output). You can then treat this the same way as spin up / down.

As a bonus, if you can link a reasonably sized non collinear CHGCAR somewhere I may be able to make you something to split it for you.

Source: Vasp Forums

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  • $\begingroup$ +1. But do be aware that the mods/community might flag this to be converted to a comment: mattermodeling.meta.stackexchange.com/questions/179/… $\endgroup$ – Nike Dattani Aug 8 at 18:04
  • $\begingroup$ Unfortanately, this is the exact recommendation on the VASP forums. The answer is simple for this system it seems. $\endgroup$ – Tristan Maxson Aug 8 at 18:09
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    $\begingroup$ Maybe a link to the recommendation on the VASP forum would help too. Anything that makes it look like more than just a comment. $\endgroup$ – Nike Dattani Aug 8 at 18:19

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