NiO GGA+U - Revision history

Ftran at 08:48, 11 April 2023

2023-04-11T08:48:54Z

← Older revision		Revision as of 08:48, 11 April 2023
Line 38:		Line 38:
	{{TAGBL\|LDAUU}} = 5.00 0.00		{{TAGBL\|LDAUU}} = 5.00 0.00
	{{TAGBL\|LDAUJ}} = 0.00 0.00		{{TAGBL\|LDAUJ}} = 0.00 0.00
	{{TAGBL\|LDAUPRINT}} = 2		{{TAGBL\|LDAUPRINT}} = 1
	{{TAGBL\|LMAXMIX}} = 4		{{TAGBL\|LMAXMIX}} = 4

Karsai: /* Download */

2019-11-14T14:10:38Z

Download

← Older revision		Revision as of 14:10, 14 November 2019
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	== Download ==		== Download ==
	[~~http~~:~~//www.vasp.at/vasp-workshop/examples/~~nio_gga+u.tgz nio_gga+u.tgz]		[[Media:nio_gga+u.tgz\| nio_gga+u.tgz]]
	----		----
	~~[[VASP_example_calculations\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]~~

	[[Category:Examples]]		[[Category:Examples]]

Karsai at 11:08, 15 March 2017

2017-03-15T11:08:16Z

← Older revision		Revision as of 11:08, 15 March 2017
Line 8:		Line 8:
	----		----
	*{{TAG\|INCAR}}		*{{TAG\|INCAR}}
	~~<pre>~~		NiO GGA+U AFM
	NiO GGA+U AFM		{{TAGBL\|SYSTEM}} = "NiO"
	SYSTEM = "NiO"
			Electronic minimization
	Electronic minimization		{{TAGBL\|ENCUT}} = 450
	ENCUT = 450		{{TAGBL\|EDIFF}} = 1E-5
	EDIFF = 1E-5		{{TAGBL\|LORBIT}} = 11
	LORBIT = 11		{{TAGBL\|LREAL}} = .False.
	LREAL = .False.		{{TAGBL\|ISTART}} = 0
	ISTART = 0		{{TAGBL\|NELMIN}} = 6
	NELMIN = 6
			DOS
	DOS		{{TAGBL\|ISMEAR}} = -5
	ISMEAR = -5
			Magnetism
	Magnetism		{{TAGBL\|ISPIN}} = 2
	ISPIN = 2		{{TAGBL\|MAGMOM}} = 2.0 -2.0 2*0.0
	MAGMOM = 2.0 -2.0 2*0.0
			Mixer
	Mixer		{{TAGBL\|AMIX}} = 0.2
	AMIX = 0.2		{{TAGBL\|BMIX}} = 0.00001
	BMIX = 0.00001		{{TAGBL\|AMIX_MAG}} = 0.8
	AMIX_MAG = 0.8		{{TAGBL\|BMIX_MAG}} = 0.00001
	BMIX_MAG = 0.00001
			GGA+U
	GGA+U		{{TAGBL\|LDAU}} = .TRUE.
	LDAU = .TRUE.		{{TAGBL\|LDAUTYPE}} = 2
	LDAUTYPE = 2		{{TAGBL\|LDAUL}} = 2 -1
	LDAUL = 2 -1		{{TAGBL\|LDAUU}} = 5.00 0.00
	LDAUU = 5.00 0.00		{{TAGBL\|LDAUJ}} = 0.00 0.00
	LDAUJ = 0.00 0.00		{{TAGBL\|LDAUPRINT}} = 2
	LDAUPRINT = 2		{{TAGBL\|LMAXMIX}} = 4
	LMAXMIX = 4
	~~</pre>~~

	*{{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.

	~~== 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 ==

Karsai at 16:16, 27 February 2017

2017-02-27T16:16:36Z

← Older revision		Revision as of 16:16, 27 February 2017
Line 7:		Line 7:

	----		----
	*INCAR		*{{TAG\|INCAR}}
	<pre>		<pre>
	NiO GGA+U AFM		NiO GGA+U AFM
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	</pre>		</pre>

	*KPOINTS		*{{TAG\|KPOINTS}}
	<pre>		<pre>
	k-points		k-points
Line 52:		Line 52:
	</pre>		</pre>

	*POSCAR		*{{TAG\|POSCAR}}
	<pre>		<pre>
	NiO		NiO
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. 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]]

Vaspmaster: /* Download */

2016-09-01T09:08:25Z

Download

← Older revision		Revision as of 09:08, 1 September 2016
Line 72:		Line 72:

	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/~~NiO_magnetism~~.tgz ~~NiO_magnetism~~.tgz]		[http://www.vasp.at/vasp-workshop/examples/nio_gga+u.tgz nio_gga+u.tgz]

	----		----

Vaspmaster at 08:57, 1 September 2016

2016-09-01T08:57:11Z

← Older revision		Revision as of 08:57, 1 September 2016
Line 1:		Line 1:
	Description: Antiferromagnetic (AFM) configuration for NiO in the GGA+U<sub>eff</sub> (Dudarev's) approach ; PBE functional		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. Concretely, the J value is considered equal to 0, and U<sub>eff</sub> = U. ~~More~~ details ~~are available in~~ the [[LDAUTYPE\|LDAUTYPE ~~page~~]].		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 .

Vaspmaster at 08:56, 1 September 2016

2016-09-01T08:56:07Z

← Older revision		Revision as of 08:56, 1 September 2016
Line 71:		Line 71:
	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 ==
			[http://www.vasp.at/vasp-workshop/examples/NiO_magnetism.tgz NiO_magnetism.tgz]

	----		----

Xavier at 23:38, 31 August 2016

2016-08-31T23:38:57Z

← Older revision		Revision as of 23:38, 31 August 2016
Line 69:		Line 69:
	----		----

	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> 3.97 eV.		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.

Xavier at 23:38, 31 August 2016

2016-08-31T23:38:32Z

← Older revision		Revision as of 23:38, 31 August 2016
Line 69:		Line 69:
	----		----

	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 ~~sing~~ this approach are 1.67 μ<sub>B</sub> 3.97 eV.		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> 3.97 eV.

Xavier at 23:37, 31 August 2016

2016-08-31T23:37:53Z

← Older revision		Revision as of 23:37, 31 August 2016
Line 1:		Line 1:
	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. Concretely, the J value is considered equal to 0, and U<sub>eff</sub> = U. More details are available in the [[LDAUTYPE\|LDAUTYPE page]].		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. More details are available in the [[LDAUTYPE\|LDAUTYPE page]].

← Older revision		Revision as of 08:48, 11 April 2023
Line 38:		Line 38:
	{{TAGBL\|LDAUU}} = 5.00 0.00		{{TAGBL\|LDAUU}} = 5.00 0.00
	{{TAGBL\|LDAUJ}} = 0.00 0.00		{{TAGBL\|LDAUJ}} = 0.00 0.00
	{{TAGBL\|LDAUPRINT}} = 2		{{TAGBL\|LDAUPRINT}} = 1
	{{TAGBL\|LMAXMIX}} = 4		{{TAGBL\|LMAXMIX}} = 4