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nomad-coe / electronic-parsers

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Magnetic moments in VASP #174

Open ndaelman-hu opened 8 months ago

ndaelman-hu commented 8 months ago

Add support for atomically-resolved magnetic moments, as well as the total magnetic moment (either directly extracted or derived via normalization). We should also capture the spin modelling, i.e. collinear or not, magnetically constrained (direction and/or size). For the time being, we test this out on VASP.

ndaelman-hu commented 8 months ago

Relevant people: @JosePizarro3 , @ladinesa , @mo.amirabbasi. @ladinesa We will use this as a first issue for Mohammad (starting in Area E from January 2024) to get acquainted with the VASP parser.