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bug in vasp magmom setting for core hole calculation #234

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deyulu opened this issue Jan 23, 2024 · 0 comments
Open

bug in vasp magmom setting for core hole calculation #234

deyulu opened this issue Jan 23, 2024 · 0 comments
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@deyulu
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deyulu commented Jan 23, 2024

There is a bug in the vasp magmom setting for core hole calculation. Take NiAl3 for example. In MP it is Ferromagnetic. The setting in the SCF calculation is correct for 27Al 81 Ni as MAGMOM = 27*-0.017 810.366 . In the core hole calculation, the atom type order changes to 1Ni 27Al 80Ni. However, the MAGMOM card is the same, which should be 10.366 27-0.017 80*0.366 . Fanchen, can you check this?

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