NiO GGA+U: Difference between revisions

From VASP Wiki
No edit summary
No edit summary
Line 1: Line 1:
Description: Antiferromagnetic (AFM) configuration for NiO in the GGA+U<sub>eff</sub> (Dudarev's) approach ; PBE functional
Description: Antiferromagnetic (AFM) configuration for NiO in the GGA+U<sub>eff</sub> (Dudarev's) approach ; PBE functional


In the Dudarev method, a Hubbard effective parameter U<sub>eff</sub> = U - J is used. Concretely, the J value is considered equal to 0, and U<sub>eff</sub> = U. More details are available in the [[LDAUTYPE|LDAUTYPE page]].
In the Dudarev method, a Hubbard effective parameter U<sub>eff</sub> = U - J is used. Concretely, the J value is considered equal to 0, and U<sub>eff</sub> = U. For more details read the page on the [[LDAUTYPE|LDAUTYPE]]-tag .





Revision as of 08:57, 1 September 2016

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

In the Dudarev method, a Hubbard effective parameter Ueff = U - J is used. Concretely, the J value is considered equal to 0, and Ueff = U. For more details read the page on the LDAUTYPE-tag .


Exercise : Study the change of the magnetic moment of Ni atoms and the DOS by varying the Ueff value.


  • INCAR
NiO GGA+U AFM
  SYSTEM    = "NiO"

Electronic minimization
  ENCUT     = 450
  EDIFF     = 1E-5
  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 
  • KPOINTS
k-points
 0
gamma
 4  4  4 
 0  0  0
  • POSCAR
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

To check the results obtained with this approach, they can be compared to those determined with a hybrid approach. The magnetic moment for the Ni atoms and the Eg calculated using this approach are 1.67 μB and 3.97 eV respectively.

Download

NiO_magnetism.tgz


To the list of examples or to the main page