NiO GGA+U: Difference between revisions

Revision as of 15:33, 25 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. In order to do that, 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 by varying the U_eff value. Compare the DOS by increasing the U_eff value.

INCAR

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

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.

Download

4_3_NiO_LSDA+U.tgz

To the list of examples or to the main page

@@ Line 4: / Line 4: @@
-''<u>Exercise :</u>'' Study the change of the magnetic moment of Ni atoms by varying the U<sub>eff</sub> value.
+''<u>Exercise :</u>'' Study the change of the magnetic moment of Ni atoms by varying the U<sub>eff</sub> value. Compare the DOS by increasing the U<sub>eff</sub> value.
-                                 Compare the DOS by increasing the U<sub>eff</sub> value.
 ----