NiO LSDA+U

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Task

Calculation of antiferromagnetic NiO in the LSDA+U (Dudarev's approach).

Input

POSCAR

AFM  NiO
 4.17
 1.0 0.5 0.5
 0.5 1.0 0.5
 0.5 0.5 1.0
 2 2
Cartesian
 0.0 0.0 0.0
 1.0 1.0 1.0
 0.5 0.5 0.5
 1.5 1.5 1.5

INCAR

SYSTEM   = NiO
    
ISTART   = 0
    
ISPIN    = 2
MAGMOM   = 2.0 -2.0 2*0
    
ENMAX    = 250.0
EDIFF    = 1E-3
    
ISMEAR   = -5
    
AMIX     = 0.2
BMIX     = 0.00001
AMIX_MAG = 0.8
BMIX_MAG = 0.00001
    
LORBIT   = 11
    
LDAU      = .TRUE.
LDAUTYPE  = 2
LDAUL     = 2 -1
LDAUU     = 8.00 0.00
LDAUJ     = 0.95 0.00
LDAUPRINT = 2
    
LMAXMIX   = 4          ! Important: mix paw occupancies up to L=4

Switching on LSDA+U using Dudarev's approach (LDAUTYPE=2).
LDAUL selects the l quantum number for which on site interaction is added (-1 = no on site interaction).
The U and J parameters have to be specified.
Print occupation matrices in the OUTCAR file (LDAUPRINT=2.
L, U, and J must be specified for all atomic types!

KPOINTS

k-points
 0
gamma
 4  4  4 
 0  0  0

Calculation

Download

4_3_NiO_LSDA+U.tgz

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