NiO GGA+U: Difference between revisions

Revision as of 13:43, 28 August 2016

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

In the Dudarev method, a Hubbard effective parameter U_eff = U - J is used. Concretely, the J value is considered equal to 0, and U_eff = 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 U_eff value.

INCAR

NiO GGA+U AFM
  SYSTEM    = "NiO"

Electronic minimization
  PREC      = Accurate
  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 E_g calculated sing this approach are 1.67 μ_B 3.97 eV.

Download

4_3_NiO_LSDA+U.tgz

To the list of examples or to the main page

@@ Line 70: / Line 70: @@
 ----
-To check the results obtained with this approach, they can be compared to those determined with a [[NiO HSE06|hybrid]] approach.
+To check the results obtained with this approach, they can be compared to those determined with a [[NiO HSE06|hybrid]] approach. The magnetic moment for the Ni atoms and the E<sub>g</sub> calculated sing this approach are 1.67 &mu;<sub>B</sub> 3.97 eV.
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