NiO GGA+U: Difference between revisions

From VASP Wiki
No edit summary
No edit summary
Line 13: Line 13:


Electronic minimization
Electronic minimization
   PREC   = Accurate
   PREC     = Accurate
   ENCUT    = 450
   ENCUT    = 450
   EDIFF    = 1E-5
   EDIFF    = 1E-5
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.  


== Download ==
== Download ==

Revision as of 13:29, 28 August 2016

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. 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
  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.

Download

4_3_NiO_LSDA+U.tgz


To the list of examples or to the main page