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

The sample outpue for the on site occupancies in the OUTCAR file should look like the following (the meaning of the columns after the second equality sign is given below):

atom =    1  type =  1  1 = 2
  
  
 onsite density matrix
...
...
 occupancies and eigenvectors
  
  
o = 0.1696 v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0013 -0.0006 -0.9999 -0.0007 -0.0104
o = 0.1696 v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0011 -0.0104  0.0011  0.9999
o = 0.9770 v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.7787 -0.1766  0.0015 -0.6020  0.0005
o = 0.9770 v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.2456 -0.7972  0.0005  0.5516 -0.0015
o = 0.9770 v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.5774  0.5774  0.0000  0.5774  0.0000
o = 0.9803 v = -0.0193  0.7166  0.0001 -0.6972 -0.0039  0.0000  0.0000  0.0000  0.0000  0.0000
o = 0.9803 v =  0.8163 -0.3914 -0.0039 -0.4249 -0.0001  0.0000  0.0000  0.0000  0.0000  0.0000
o = 0.9803 v =  0.5774  0.5774  0.0000  0.5774  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
o = 1.0248 v = -0.0032  0.0016 -1.0000  0.0016  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
o = 1.0248 v =  0.0000  0.0027  0.0000 -0.0027  1.0000  0.0000  0.0000  0.0000  0.0000  0.0000

$\qquad \qquad \qquad \qquad \qquad \qquad d_{xy}^{\uparrow} \qquad d_{yz}^{\uparrow} \qquad \quad d_{z^{2}-r^{2}}^{\uparrow} \qquad d_{xz}^{\uparrow} \qquad d_{z^{2}-y^{2}}^{\uparrow} \qquad d_{xy}^{\downarrow} \qquad \quad d_{yz}^{\downarrow} \qquad d_{z^{2}-r^{2}}^{\downarrow} \qquad d_{xz}^{\downarrow} \qquad d_{z^{2}-y^{2}}^{\downarrow}$

Download

4_3_NiO_LSDA+U.tgz

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