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.
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. More details are available in the [[LDAUTYPE|LDAUTYPE page]].

Revision as of 23:37, 31 August 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. More details are available in the LDAUTYPE page.


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 sing this approach are 1.67 μB 3.97 eV.



To the list of examples or to the main page