Incorrect INCAR file from the Materials project web site for AFM structure

Materials Project
1

I just want to report one problem to get the INCAR file for AFM calculation from Materials project web site for Fe2O3 with link below

https://materialsproject.org/materials/mp-19770/

Although it was shown using AFM structure in the calculations, the INCAR file downloaded from there is FM as below:

ALGO = Fast
EDIFF = 0.0015
ENCUT = 520
IBRION = 2
ISIF = 3
ISMEAR = -5
ISPIN = 2
LASPH = True
LDAU = True
LDAUJ = 0 0
LDAUL = 2 0
LDAUPRINT = 1
LDAUTYPE = 2
LDAUU = 5.3 0
LMAXMIX = 4
LORBIT = 11
LREAL = Auto
LWAVE = False
MAGMOM = 125.0 180.6
NELM = 100
NSW = 99
PREC = Accurate
SIGMA = 0.05

Yi

2

Hi @Yi,

The website is a bit confusing on this note.

The INCAR provided is a new INCAR generated for that structure using the logic in pymatgen and MPRelaxSet.

To access the INCAR that was run for that specific material, you have to look at that calculation task information, or request the calculation task via the API.

Sorry for the confusion.

Best,

Matt

3

Matt,

I see.

Yi