VASP files not cnsistent


#1

The VASP files at https://materialsproject.org/materials/mp-715434/ are not consistent with the AFM magnetic ordering. For instance, the INCAR file is as follows,

ALGO = Fast
EDIFF = 0.0004
ENCUT = 520
IBRION = 2
ICHARG = 1
ISIF = 3
ISMEAR = -5
ISPIN = 2
LDAU = True
LDAUJ = 0 0
LDAUL = 2 0
LDAUPRINT = 1
LDAUTYPE = 2
LDAUU = 6.2 0
LMAXMIX = 4
LORBIT = 11
LREAL = Auto
LWAVE = False
MAGMOM = 45.0 40.6
NELM = 100
NSW = 99
PREC = Accurate
SIGMA = 0.05

The setting of MAGMOM is obviously for FM calculation. Please fix that. Thanks.


#2

Hi ykent,

Thanks for bringing this to our attention, we’ll look into it.

In the meantime, if you look at the calculation history for that structure, you can see the correct initial MAGMOM tags on this page: GGA+U optimize structure (2x) where the MAGMOM tag reads 5, -5, 0.6, 0.6 for Ni, Ni, O, O for the primitive AFM cell.

Best,

Matt