NiO GGA - Revision history

Karsai: /* Download */

2019-11-14T14:09:43Z

Download

← Older revision		Revision as of 14:09, 14 November 2019
Line 52:		Line 52:

	== Download ==		== Download ==
	[~~http~~:~~//www.vasp.at/vasp-workshop/examples/~~nio_gga.tgz nio_gga.tgz]		[[Media:nio_gga.tgz\| nio_gga.tgz]]
	----		----
	~~[[VASP_example_calculations\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]~~

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

2017-03-15T11:06:16Z

← Older revision		Revision as of 11:06, 15 March 2017
Line 2:		Line 2:

	*{{TAG\|INCAR}}		*{{TAG\|INCAR}}
	~~<pre>~~		NiO GGA AFM
	NiO GGA 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 # AFM order
	MAGMOM = 2.0 -2.0 2*0 # AFM order		# {{TAGBL\|MAGMOM}} = 2.0 2.0 2*0 # FM order
	# MAGMOM = 2.0 2.0 2*0 # FM order
			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
	~~</pre>~~

	*{{TAG\|KPOINTS}}		*{{TAG\|KPOINTS}}
Line 52:		Line 50:
	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\|ISMEAR}}, {{TAG\|ISPIN}}, {{TAG\|ISTART}}, {{TAG\|LORBIT}}, {{TAG\|LREAL}}, {{TAG\|MAGMOM}}, {{TAG\|NELMIN}}, {{TAG\|SYSTEM}}

	== Download ==		== Download ==

2017-02-27T16:12:51Z

← Older revision		Revision as of 16:12, 27 February 2017
Line 1:		Line 1:
	''<u>Exercise :</u>'' Determine the most stable magnetic order between the antiferromagnetic (AFM) and ferromagnetic (FM) configurations. Compare the both DOS.		''<u>Exercise :</u>'' Determine the most stable magnetic order between the antiferromagnetic (AFM) and ferromagnetic (FM) configurations. Compare the both DOS.

	*INCAR		*{{TAG\|INCAR}}
	<pre>		<pre>
	NiO GGA AFM		NiO GGA AFM
Line 29:		Line 29:
	</pre>		</pre>

	*KPOINTS		*{{TAG\|KPOINTS}}
	<pre>		<pre>
	k-points		k-points
Line 38:		Line 38:
	</pre>		</pre>

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

2017-02-27T16:12:14Z

Used INCAR Tags

← Older revision		Revision as of 16:12, 27 February 2017
Line 54:		Line 54:

	== Used INCAR Tags ==		== Used INCAR Tags ==
	{{AMIX}}, {{TAG\|AMIX_MAG}}, {{TAG\|BMIX}}, {{TAG\|BMIX_MAG}}, {{TAG\|EDIFF}}, {{TAG\|ENCUT}}, {{TAG\|ISMEAR}}, {{TAG\|ISPIN}}, {{TAG\|ISTART}}, {{TAG\|LORBIT}}, {{TAG\|LREAL}}, {{TAG\|MAGMOM}}, {{TAG\|NELMIN}}, {{TAG\|SYSTEM}}		{{TAG\|AMIX}}, {{TAG\|AMIX_MAG}}, {{TAG\|BMIX}}, {{TAG\|BMIX_MAG}}, {{TAG\|EDIFF}}, {{TAG\|ENCUT}}, {{TAG\|ISMEAR}}, {{TAG\|ISPIN}}, {{TAG\|ISTART}}, {{TAG\|LORBIT}}, {{TAG\|LREAL}}, {{TAG\|MAGMOM}}, {{TAG\|NELMIN}}, {{TAG\|SYSTEM}}

	== Download ==		== Download ==

2017-02-27T16:12:02Z

← Older revision		Revision as of 16:12, 27 February 2017
Line 52:		Line 52:
	1.5 1.5 1.5		1.5 1.5 1.5
	</pre>		</pre>

			== Used INCAR Tags ==
			{{AMIX}}, {{TAG\|AMIX_MAG}}, {{TAG\|BMIX}}, {{TAG\|BMIX_MAG}}, {{TAG\|EDIFF}}, {{TAG\|ENCUT}}, {{TAG\|ISMEAR}}, {{TAG\|ISPIN}}, {{TAG\|ISTART}}, {{TAG\|LORBIT}}, {{TAG\|LREAL}}, {{TAG\|MAGMOM}}, {{TAG\|NELMIN}}, {{TAG\|SYSTEM}}

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

2016-09-01T09:07:00Z

Download

← Older revision		Revision as of 09:07, 1 September 2016
Line 54:		Line 54:

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

	----		----

2016-09-01T08:58:19Z

← Older revision		Revision as of 08:58, 1 September 2016
Line 53:		Line 53:
	</pre>		</pre>

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

	----		----

2016-08-31T23:28:13Z

← Older revision		Revision as of 23:28, 31 August 2016
Line 53:		Line 53:
	</pre>		</pre>

	~~== Download ==~~
	~~[http://www.vasp.at/vasp-workshop/examples/Ni111clean_400eV.tgz Ni111clean_400eV.tgz]~~

	----		----

2016-08-28T14:01:52Z

2016-08-28T13:20:41Z

← Older revision		Revision as of 13:20, 28 August 2016
Line 1:		Line 1:
			''<u>Exercise :</u>'' Determine the most stable magnetic order between the antiferromagnetic (AFM) and ferromagnetic (FM) configurations. Compare the both DOS.

	*INCAR		*INCAR
	<pre>		<pre>
Line 7:		Line 9:
	PREC = Accurate		PREC = Accurate
	ENCUT = 450		ENCUT = 450
	EDIFF = 1E-4		EDIFF = 1E-5
	LORBIT = 11		LORBIT = 11
	LREAL = .False.		LREAL = .False.
Line 18:		Line 20:
	Magnetism		Magnetism
	ISPIN = 2		ISPIN = 2
	MAGMOM = 2.0 -2.0 2*0		MAGMOM = 2.0 -2.0 2*0 # AFM order
			# MAGMOM = 2.0 2.0 2*0 # FM order

	Mixer		Mixer