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Magnetic moments in VASP #174

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ndaelman-hu opened this issue Oct 30, 2023 · 1 comment · May be fixed by #206
Open

Magnetic moments in VASP #174

ndaelman-hu opened this issue Oct 30, 2023 · 1 comment · May be fixed by #206
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feature / enhancement New feature or request good first issue Good for newcomers

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@ndaelman-hu
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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 ndaelman-hu added feature / enhancement New feature or request good first issue Good for newcomers labels Oct 30, 2023
@ndaelman-hu
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ndaelman-hu commented Oct 30, 2023 •
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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.

@JosePizarro3 JosePizarro3 mentioned this issue Oct 30, 2023
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@ndaelman-hu ndaelman-hu linked a pull request Feb 28, 2024 that will close this issue
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Extend VASP parsing of charges and magnetism nomad-coe/electronic-parsers
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