View source for NiO GGA+U

Description: Antiferromagnetic (AFM) configuration for NiO in the GGA+Ueff (Dudarev's) approach.

In the Dudarev method, a Hubbard effective parameter Ueff = U -J is used. In order to do that, the J value is considered equal to 0, and Ueff = U. More details are available in the [[LDAUTYPE|LDAUTYPE page]].

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*INCAR
<pre>
NiO GGA+U AFM
  SYSTEM    = "NiO"

Electronic minimization
  ENCUT     = 450
  EDIFF     = 1E-4
  LORBIT    = 11
  LREAL     = .False.
  ISTART    = 0
  NELMIN    = 6

DOS
  ISMEAR    = -5

Magnetism
  ISPIN     = 2
  MAGMOM    = 2.0 -2.0 2*0.0 

Mixer
  AMIX      = 0.2
  BMIX      = 0.00001
  AMIX_MAG  = 0.8
  BMIX_MAG  = 0.00001

GGA+U
  LDAU      = .TRUE.
  LDAUTYPE  = 2
  LDAUL     = 2 -1
  LDAUU     = 5.00 0.00
  LDAUJ     = 0.00 0.00
  LDAUPRINT = 2
  LMAXMIX   = 4 
</pre>

*KPOINTS
<pre>
k-points
 0
gamma
 4  4  4 
 0  0  0
</pre>

*POSCAR
<pre>
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
</pre>

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To check the results obtained with this approach, they can be compared to those determined with a [[NiO HSE06|hybrid]] approach.

== Download ==
[http://www.vasp.at/vasp-workshop/examples/4_3_NiO_LSDA+U.tgz 4_3_NiO_LSDA+U.tgz]

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[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]

[[Category:Examples]]