NiO GGA+U: Difference between revisions
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Description: Antiferromagnetic (AFM) configuration for NiO in the GGA+U<sub>eff</sub> (Dudarev's) approach | Description: Antiferromagnetic (AFM) configuration for NiO in the GGA+U<sub>eff</sub> (Dudarev's) approach ; PBE functional | ||
In the Dudarev method, a Hubbard effective parameter U<sub>eff</sub> = U - J is used. | In the Dudarev method, a Hubbard effective parameter U<sub>eff</sub> = U - J is used. Concretely, the J value is considered equal to 0, and U<sub>eff</sub> = U. For more details read the page on the [[LDAUTYPE|LDAUTYPE]]-tag . | ||
''<u>Exercise :</u>'' Study the change of the magnetic moment of Ni atoms and the DOS by varying the U<sub>eff</sub> value. | |||
DOS | ---- | ||
*{{TAG|INCAR}} | |||
NiO GGA+U AFM | |||
Magnetism | {{TAGBL|SYSTEM}} = "NiO" | ||
Electronic minimization | |||
{{TAGBL|ENCUT}} = 450 | |||
Mixer | {{TAGBL|EDIFF}} = 1E-5 | ||
{{TAGBL|LORBIT}} = 11 | |||
{{TAGBL|LREAL}} = .False. | |||
{{TAGBL|ISTART}} = 0 | |||
{{TAGBL|NELMIN}} = 6 | |||
GGA+U | DOS | ||
{{TAGBL|ISMEAR}} = -5 | |||
Magnetism | |||
{{TAGBL|ISPIN}} = 2 | |||
{{TAGBL|MAGMOM}} = 2.0 -2.0 2*0.0 | |||
Mixer | |||
{{TAGBL|AMIX}} = 0.2 | |||
{{TAGBL|BMIX}} = 0.00001 | |||
{{TAGBL|AMIX_MAG}} = 0.8 | |||
{{TAGBL|BMIX_MAG}} = 0.00001 | |||
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}} = 1 | |||
{{TAGBL|LMAXMIX}} = 4 | |||
*KPOINTS | *{{TAG|KPOINTS}} | ||
<pre> | <pre> | ||
k-points | k-points | ||
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</pre> | </pre> | ||
*POSCAR | *{{TAG|POSCAR}} | ||
<pre> | <pre> | ||
NiO | NiO | ||
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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. 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 == | ||
[ | [[Media:nio_gga+u.tgz| nio_gga+u.tgz]] | ||
---- | ---- | ||
[[Category:Examples]] | [[Category:Examples]] | ||
Latest revision as of 08:48, 11 April 2023
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 = 1 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.