NiO GGA+U: Difference between revisions
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*INCAR | *{{TAG|INCAR}} | ||
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NiO GGA+U AFM | NiO GGA+U AFM | ||
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*KPOINTS | *{{TAG|KPOINTS}} | ||
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k-points | k-points | ||
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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. 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. | ||
== Used INCAR Tags == | |||
{{TAG|AMIX}}, {{TAG|AMIX_MAG}}, {{TAG|BMIX}}, {{TAG|BMIX_MAG}}, {{TAG|EDIFF}}, {{TAG|ENCUT}}, {{TAG|ISMEAR}}, {{TAG|ISPIN}}, {{TAG|ISTART}}, {{TAG|LDAU}}, {{TAG|LDAUJ}}, {{TAG|LDAUL}}, {{TAG|LDAUPRINT}}, {{TAG|LDAUTYPE}}, {{TAG|LDAUU}}, {{TAG|LMAXMIX}}, {{TAG|LORBIT}}, {{TAG|LREAL}}, {{TAG|MAGMOM}}, {{TAG|NELMIN}}, {{TAG|SYSTEM}} | |||
== Download == | == Download == | ||
[http://www.vasp.at/vasp-workshop/examples/nio_gga+u.tgz nio_gga+u.tgz] | [http://www.vasp.at/vasp-workshop/examples/nio_gga+u.tgz nio_gga+u.tgz] | ||
---- | ---- | ||
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]] | [[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]] | ||
[[Category:Examples]] | [[Category:Examples]] | ||
Revision as of 16:16, 27 February 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.
Used INCAR Tags
AMIX, AMIX_MAG, BMIX, BMIX_MAG, EDIFF, ENCUT, ISMEAR, ISPIN, ISTART, LDAU, LDAUJ, LDAUL, LDAUPRINT, LDAUTYPE, LDAUU, LMAXMIX, LORBIT, LREAL, MAGMOM, NELMIN, SYSTEM
Download
To the list of examples or to the main page