NiO GGA+U: Difference between revisions
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Electronic minimization | Electronic minimization | ||
PREC | PREC = Accurate | ||
ENCUT = 450 | ENCUT = 450 | ||
EDIFF = 1E-5 | EDIFF = 1E-5 | ||
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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
To the list of examples or to the main page