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

Download

4_3_NiO_LSDA+U.tgz


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