NiO LSDA+U

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Overview > fcc Ni (revisited) > NiO > NiO LSDA+U > Spin-orbit coupling in a Ni monolayer > Spin-orbit coupling in a Fe monolayer >constraining local magnetic moments > List of tutorials

Task

Calculation of antiferromagnetic NiO in the DFT+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 = 1
    
LMAXMIX   = 4          ! Important: mix paw occupancies up to L=4

Switching on DFT+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

On site occupancies

The sample output 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

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

Just for comparison when U=0 and J=0 (i.e. just LSDA) the on site occupancies are as follows:

o = 0.3462 v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0048  0.0028  0.9951  0.0020 -0.0986
o = 0.3462 v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0005  0.0039 -0.0986 -0.0044 -0.9951
o = 0.9491 v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.5774  0.5774  0.0000  0.5774  0.0000
o = 0.9495 v =  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0588  0.7347 -0.0004 -0.6759  0.0059
o = 0.9495 v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.8144 -0.3563  0.0059 -0.4581  0.0004
o = 0.9527 v =  0.0477 -0.0256  0.9974 -0.0221 -0.0420  0.0000  0.0000  0.0000  0.0000  0.0000
o = 0.9527 v =  0.0020  0.0403  0.0420 -0.0423  0.9974  0.0000  0.0000  0.0000  0.0000  0.0000
o = 0.9598 v =  0.5774  0.5774  0.0000  0.5774  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
o = 0.9599 v = -0.1186  0.7577  0.0085 -0.6391 -0.0579  0.0000  0.0000  0.0000  0.0000  0.0000
o = 0.9599 v =  0.8064 -0.3005 -0.0570 -0.5059 -0.0085  0.0000  0.0000  0.0000  0.0000  0.0000

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

Magnetic moments

The sample output for the l dependent local magnetic moments is given in the OUTCAR file:

 magnetization (x)
  
  
# of ion     s       p       d       tot
----------------------------------------
  1       -0.003  -0.006   1.721   1.711
  2        0.003   0.006  -1.719  -1.710
  3        0.000  -0.001   0.000  -0.001
  4        0.000  -0.001   0.000  -0.001
------------------------------------------------
tot        0.000  -0.002   0.002   0.000

DOS

The Ni lm decomposed DOS for the d states should look like the following:

Total energy

The on site occupany matrix is not idempotent, hence the total energy contains a penalty contribution.
The sample output for the total energy in the OSZICAR file should look like the following:

...
DAV:  15    -0.229633055256E+02   -0.11057E-03   -0.50020E-05   520   0.104E-01    0.118E-02
DAV:  16    -0.229633263321E+02   -0.20806E-04   -0.16650E-05   520   0.492E-02
   1 F= -.22963326E+02 E0= -.22963326E+02  d E =0.000000E+00  mag=     0.0000

The sample output for a calculation using just LSDA is given below:

...
DAV:  13    -0.267936242334E+02    0.12794E-03   -0.12638E-04   552   0.298E-01    0.169E-02
DAV:  14    -0.267936352231E+02   -0.10990E-04   -0.21775E-05   520   0.107E-01
   1 F= -.26793635E+02 E0= -.26793635E+02  d E =0.000000E+00  mag=     0.0000

The total energy for (U-J)>0 is always higher than for (U-J)=0.
Comparing the total energies from calculations with different (U-J) is meaningless!

Download

4_3_NiO_LSDA+U.tgz

Overview > fcc Ni (revisited) > NiO > NiO LSDA+U > Spin-orbit coupling in a Ni monolayer > Spin-orbit coupling in a Fe monolayer >constraining local magnetic moments > List of tutorials

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