Hello Everyone,

I am trying to calculate the lm-decomposed density of states of LiMnO2 using GGA+U with ISPIN=2 and LORBIT=11. In the layered LiMnO2 (C2/m, no. 12), the Mn ions are in the center of MO6 octahedra and the Mn ions are in +3 oxidation states with high spin. Thus the Mn ions have 4 electrons in 3d orbitals. In line with the crystal field theory, the 3d orbitals degenerate in t2g and eg states, where, t2g have 3 of the valence electrons and eg have 1 electron. Now, due to the Jahn-Teller effect, the spin-up channel of the eg state will further split into dz2 and dx2-dy2, as reported in J. Phys. Chem. C 2015, 119, 21904−21912.

However, my DOS calculation showed that in the spin-up channel of Mn 3d, the dxy and dyz orbitals have large contributions above the Fermi level, which should not be the case. The spin-down channel is found to be in agreement with the reported studies. But the spin-up channel does not match with the reference as well as theory. I have checked both the ferromagnetic and antiferromagnetic case, but the DOSs are similar. I have also checked with higher NBANDS. Any suggestion to resolve this issue would be appreciated. thank you very much

Following is my INCAR and POSCAR file. I have used Li_sv, Mn_pv, and O pseudopotentials of PBE scheme. The attached pictures are the reference and my DOS plots.

INCAR:

ISTART = 0

ALGO = Normal

EDIFF = 1E-7

EDIFFG = -0.01

ENCUT = 550

IBRION = 2

ICHARG = 2

ISYM = 2

ISIF = 3

ISMEAR = -5

SIGMA = 0.05

ISPIN = 2

LDAU = True

LDAUJ = 0 0 0

LDAUL = 0 2 0

LDAUPRINT = 2

LDAUTYPE = 2

LDAUU = 0 5.1 0

LMAXMIX = 4

LORBIT = 11

LREAL = .FALSE.

LWAVE = .FALSE.

LCHARG = .FALSE.

MAGMOM = 2*0 2*5.0 4*0

NELM = 100

NSW = 100

NBANDS = 36

PREC = Accurate

AMIX = 0.2

BMIX = 0.00001

AMIX_MAG = 0.8

BMIX_MAG = 0.00001

POSCAR:

Li2 Mn2 O4

5.488399

1.000000000000000 0.000000000000000 0.000000000000000

0.000000000000000 0.523240864492009 0.000000000000000

-0.421857691964654 0.000000000000000 0.887942587579657

Li Mn O

2 2 4

Direct

0.000000000000000 0.500000000000000 0.500000000000000

0.500000000000000 0.000000000000000 0.500000000000000

0.000000000000000 0.000000000000000 0.000000000000000

0.500000000000000 0.500000000000000 0.000000000000000

0.228170000000000 0.500000000000000 0.231487000000000

0.771830000000000 0.500000000000000 0.768513000000000

0.728170000000000 0.000000000000000 0.231487000000000

0.271830000000000 0.000000000000000 0.768513000000000