NiO GGA+U: Difference between revisions
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*{{TAG|INCAR}} | *{{TAG|INCAR}} | ||
NiO GGA+U AFM | |||
NiO GGA+U AFM | {{TAGBL|SYSTEM}} = "NiO" | ||
Electronic minimization | |||
Electronic minimization | {{TAGBL|ENCUT}} = 450 | ||
{{TAGBL|EDIFF}} = 1E-5 | |||
{{TAGBL|LORBIT}} = 11 | |||
{{TAGBL|LREAL}} = .False. | |||
{{TAGBL|ISTART}} = 0 | |||
{{TAGBL|NELMIN}} = 6 | |||
DOS | |||
DOS | {{TAGBL|ISMEAR}} = -5 | ||
Magnetism | |||
Magnetism | {{TAGBL|ISPIN}} = 2 | ||
{{TAGBL|MAGMOM}} = 2.0 -2.0 2*0.0 | |||
Mixer | |||
Mixer | {{TAGBL|AMIX}} = 0.2 | ||
{{TAGBL|BMIX}} = 0.00001 | |||
{{TAGBL|AMIX_MAG}} = 0.8 | |||
{{TAGBL|BMIX_MAG}} = 0.00001 | |||
GGA+U | |||
GGA+U | {{TAGBL|LDAU}} = .TRUE. | ||
{{TAGBL|LDAUTYPE}} = 2 | |||
{{TAGBL|LDAUL}} = 2 -1 | |||
{{TAGBL|LDAUU}} = 5.00 0.00 | |||
{{TAGBL|LDAUJ}} = 0.00 0.00 | |||
{{TAGBL|LDAUPRINT}} = 2 | |||
{{TAGBL|LMAXMIX}} = 4 | |||
*{{TAG|KPOINTS}} | *{{TAG|KPOINTS}} | ||
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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. The magnetic moment for the Ni atoms and the E<sub>g</sub> calculated using this approach are 1.67 μ<sub>B</sub> and 3.97 eV respectively. | 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 using this approach are 1.67 μ<sub>B</sub> and 3.97 eV respectively. | ||
== Download == | == Download == | ||
Revision as of 11:08, 15 March 2017
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. For more details read the page on the LDAUTYPE-tag .
Exercise : Study the change of the magnetic moment of Ni atoms and the DOS by varying the Ueff value.
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
k-points 0 gamma 4 4 4 0 0 0
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 using this approach are 1.67 μB and 3.97 eV respectively.
Download
To the list of examples or to the main page