Constraining the local magnetic moments - Revision history

Ftran at 08:49, 11 April 2023

2023-04-11T08:49:15Z

2021-02-04T08:53:02Z

← Older revision		Revision as of 08:53, 4 February 2021
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	Description: Constraining the local magnetic moments on NiO.		Description: Constraining the local magnetic moments on NiO.

	To ~~orientate~~ locally each spin, a penalty energy E<~~sub~~>p</~~sub~~> is added, inversely proportional to the LAMBDA parameter. Thus, the process has to begin with a low LAMBDA, which is increased step by step.		To orient locally each spin, a penalty energy <math>E_p</math> is added, inversely proportional to the <math>\lambda</math> ([[LAMBDA]]) parameter. Thus, the process has to begin with a low [[LAMBDA]], which is increased step by step.

	For additional ~~informations~~, go to the [[I_CONSTRAINED_M\|I_CONSTRAINED_M]] page.		For additional information, go to the [[I_CONSTRAINED_M\|I_CONSTRAINED_M]] page.

	''<u>Exercise :</u>'' Verify the E<~~sub>p</sub~~>=f(1/~~LAMBDA~~) relation by constraining the spin directions. Check the efficiency of the method by constraining only the direction, then the direction and the size of spins.		''<u>Exercise :</u>'' Verify the <math>E_p=f(1/\lambda)</math> relation by constraining the spin directions. Check the efficiency of the method by constraining only the direction, then the direction and the size of spins.

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2019-11-14T15:01:30Z

← Older revision		Revision as of 15:01, 14 November 2019
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	== Download ==		== Download ==
	[~~http~~:~~//www.vasp.at/vasp-workshop/examples/~~nio_constr.tgz nio_constr.tgz]		[[Media:nio_constr.tgz\| nio_constr.tgz]]
	----		----
	~~[[VASP_example_calculations\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]~~

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

2017-03-14T15:15:58Z

Used INCAR Tags

← Older revision		Revision as of 15:15, 14 March 2017
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	1.5 1.5 1.5		1.5 1.5 1.5
	</pre>		</pre>

	~~== Used INCAR Tags ==~~
	{{TAG\|AMIX}}, {{TAG\|AMIX_MAG}}, {{TAG\|BMIX}}, {{TAG\|BMIX_MAG}}, {{TAG\|EDIFF}}, {{TAG\|ENCUT}}, {{TAG\|GGA_COMPAT}}, {{TAG\|I_CONSTRAINED_M}}, {{TAG\|ISMEAR}},{{TAG\|ISPIN}}, {{TAG\|ISYM}}, {{TAG\|LAMBDA}}, {{TAG\|LDAU}}, {{TAG\|LDAUJ}}, {{TAG\|LDAUL}}, {{TAG\|LDAUPRINT}}, {{TAG\|LDAUTYPE}}, {{TAG\|LDAUU}}, {{TAG\|LMAXMIX}}, {{TAG\|LORBIT}}, {{TAG\|LREAL}}, {{TAG\|LSORBIT}}, {{TAG\|M_CONSTR}}, {{TAG\|NELMIN}}, {{TAG\|RWIGS}}, {{TAG\|SYSTEM}}

	== Download ==		== Download ==

2017-03-14T14:13:15Z

← Older revision		Revision as of 14:13, 14 March 2017
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	NiO GGA+U Constr.		NiO GGA+U Constr.
	SYSTEM = "NiO"		{{TAGBL\|SYSTEM}} = "NiO"

	Electronic minimization		Electronic minimization
	ENCUT = 450		{{TAGBL\|ENCUT}} = 450
	EDIFF = 1E-5		{{TAGBL\|EDIFF}} = 1E-5
	LORBIT = 11		{{TAGBL\|LORBIT}} = 11
	LREAL = .False.		{{TAGBL\|LREAL}} = .False.
	ISYM = -1		{{TAGBL\|ISYM}} = -1
	NELMIN = 6		{{TAGBL\|NELMIN}} = 6
	LSORBIT = .True.		{{TAGBL\|LSORBIT}} = .True.
	GGA_COMPAT = .FALSE.		{{TAGBL\|GGA_COMPAT}} = .FALSE.

	DOS		DOS
	ISMEAR = -5		{{TAGBL\|ISMEAR}} = -5

	Magnetism		Magnetism
	ISPIN = 2		{{TAGBL\|ISPIN}} = 2
	I_CONSTRAINED_M = 1 # direction		{{TAGBL\|I_CONSTRAINED_M}} = 1 # direction
	# I_CONSTRAINED_M = 2 # size and direction		# {{TAGBL\|I_CONSTRAINED_M}} = 2 # size and direction
	M_CONSTR = 2 0 0 0 -2 0 6*0		{{TAGBL\|M_CONSTR}} = 2 0 0 0 -2 0 6*0
	LAMBDA = 1		{{TAGBL\|LAMBDA}} = 1
	RWIGS = 1.30 0.70		{{TAGBL\|RWIGS}} = 1.30 0.70

	Orbital moment		Orbital moment
	LORBMOM = T		{{TAGBL\|LORBMOM}} = T

	Mixer		Mixer
	AMIX = 0.2		{{TAGBL\|AMIX}} = 0.2
	BMIX = 0.00001		{{TAGBL\|BMIX}} = 0.00001
	AMIX_MAG = 0.8		{{TAGBL\|AMIX_MAG}} = 0.8
	BMIX_MAG = 0.00001		{{TAGBL\|BMIX_MAG}} = 0.00001

	GGA+U		GGA+U
	LDAU = .TRUE.		{{TAGBL\|LDAU}} = .TRUE.
	LDAUTYPE = 2		{{TAGBL\|LDAUTYPE}} = 2
	LDAUL = 2 -1		{{TAGBL\|LDAUL}} = 2 -1
	LDAUU = 5.00 0.00		{{TAGBL\|LDAUU}} = 5.00 0.00
	LDAUJ = 0.00 0.00		{{TAGBL\|LDAUJ}} = 0.00 0.00
	LDAUPRINT = 2		{{TAGBL\|LDAUPRINT}} = 2
	LMAXMIX = 4		{{TAGBL\|LMAXMIX}} = 4

	*{{TAG\|KPOINTS}}		*{{TAG\|KPOINTS}}

2017-03-14T14:11:37Z

2017-03-14T14:11:25Z

← Older revision		Revision as of 14:11, 14 March 2017
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	----		----
	*{{TAG\|INCAR}}		*{{TAG\|INCAR}}
	~~<pre>~~
	~~NiO GGA+U Constr.~~
	~~SYSTEM = "NiO"~~

	Electronic minimization		NiO GGA+U Constr.
	ENCUT = 450		SYSTEM = "NiO"
	EDIFF = 1E-5
	LORBIT = 11		Electronic minimization
	LREAL = .False.		ENCUT = 450
	ISYM = -1		EDIFF = 1E-5
	NELMIN = 6		LORBIT = 11
	LSORBIT = .True.		LREAL = .False.
	GGA_COMPAT = .FALSE.		ISYM = -1
			NELMIN = 6
	DOS		LSORBIT = .True.
	ISMEAR = -5		GGA_COMPAT = .FALSE.

	Magnetism		DOS
	ISPIN = 2		ISMEAR = -5
	I_CONSTRAINED_M = 1 # direction
	# I_CONSTRAINED_M = 2 # size and direction		Magnetism
	M_CONSTR = 2 0 0 0 -2 0 6*0		ISPIN = 2
	LAMBDA = 1		I_CONSTRAINED_M = 1 # direction
	RWIGS = 1.30 0.70		# I_CONSTRAINED_M = 2 # size and direction
			M_CONSTR = 2 0 0 0 -2 0 6*0
	Orbital moment		LAMBDA = 1
	LORBMOM = T		RWIGS = 1.30 0.70

	~~Mixer~~		Orbital moment
	~~AMIX = 0.2~~		LORBMOM = T
	~~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~~
	~~</pre>~~

			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

	*{{TAG\|KPOINTS}}		*{{TAG\|KPOINTS}}
	<pre>		<pre>

2017-02-26T12:39:32Z

← Older revision		Revision as of 12:39, 26 February 2017
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	----		----
	*INCAR		*{{TAG\|INCAR}}
	<pre>		<pre>
	NiO GGA+U Constr.		NiO GGA+U Constr.
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	</pre>		</pre>

	*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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	1.5 1.5 1.5		1.5 1.5 1.5
	</pre>		</pre>

			== Used INCAR Tags ==
			{{TAG\|AMIX}}, {{TAG\|AMIX_MAG}}, {{TAG\|BMIX}}, {{TAG\|BMIX_MAG}}, {{TAG\|EDIFF}}, {{TAG\|ENCUT}}, {{TAG\|GGA_COMPAT}}, {{TAG\|I_CONSTRAINED_M}}, {{TAG\|ISMEAR}},{{TAG\|ISPIN}}, {{TAG\|ISYM}}, {{TAG\|LAMBDA}}, {{TAG\|LDAU}}, {{TAG\|LDAUJ}}, {{TAG\|LDAUL}}, {{TAG\|LDAUPRINT}}, {{TAG\|LDAUTYPE}}, {{TAG\|LDAUU}}, {{TAG\|LMAXMIX}}, {{TAG\|LORBIT}}, {{TAG\|LREAL}}, {{TAG\|LSORBIT}}, {{TAG\|M_CONSTR}}, {{TAG\|NELMIN}}, {{TAG\|RWIGS}}, {{TAG\|SYSTEM}}

	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/nio_constr.tgz nio_constr.tgz]		[http://www.vasp.at/vasp-workshop/examples/nio_constr.tgz nio_constr.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]]

2016-09-01T09:15:12Z

Download

← Older revision		Revision as of 09:15, 1 September 2016
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	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/~~NiO_magnetism~~.tgz ~~NiO_magnetism~~.tgz]		[http://www.vasp.at/vasp-workshop/examples/nio_constr.tgz nio_constr.tgz]

	----		----

2016-09-01T09:01:11Z

← Older revision		Revision as of 09:01, 1 September 2016
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	</pre>		</pre>

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

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