NiO - Revision history

Karsai: /* Download */

2019-11-14T14:08:26Z

Download

← Older revision		Revision as of 14:08, 14 November 2019
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	{{Template:Magnetism}}		{{Template:Magnetism}}

	~~Back to the [[The_VASP_Manual\|main page]].~~

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

2019-11-14T08:57:38Z

Download

← Older revision		Revision as of 08:57, 14 November 2019
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	== Download ==		== Download ==
	[~~http~~:~~//www.vasp.at/vasp-workshop/examples/4_2_NiO~~.tgz 4_2_NiO.tgz]		[[Media:4 2 NiO.tgz\| 4_2_NiO.tgz]]

	{{Template:Magnetism}}		{{Template:Magnetism}}

2017-08-10T11:12:16Z

Download

← Older revision		Revision as of 11:12, 10 August 2017
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	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/4_2_NiO.tgz 4_2_NiO.tgz]		[http://www.vasp.at/vasp-workshop/examples/4_2_NiO.tgz 4_2_NiO.tgz]
	~~----~~
	~~[[VASP tutorials\|To the list of examples]] or~~ to the [[The_VASP_Manual\|main page]]		{{Template:Magnetism}}

			Back to the [[The_VASP_Manual\|main page]].

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

2017-07-04T11:12:09Z

Download

← Older revision		Revision as of 11:12, 4 July 2017
Line 84:		Line 84:
	[http://www.vasp.at/vasp-workshop/examples/4_2_NiO.tgz 4_2_NiO.tgz]		[http://www.vasp.at/vasp-workshop/examples/4_2_NiO.tgz 4_2_NiO.tgz]
	----		----
	[[~~VASP_example_calculations~~\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]		[[VASP tutorials\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]

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

2017-06-12T14:44:46Z

Calculation

← Older revision		Revision as of 14:44, 12 June 2017
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	*The example total DOS and the partial l-decomposed DOS for the d orbitals of Ni should look like the following:		*The example total DOS and the partial l-decomposed DOS for the d orbitals of Ni should look like the following:
	[[File:Fig NiO 1.png\|~~600px~~]]		[[File:Fig NiO 1.png\|1000px]]

	== Download ==		== Download ==

2017-06-12T14:44:32Z

Calculation

← Older revision		Revision as of 14:44, 12 June 2017
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	*The example total DOS and the partial l-decomposed DOS for the d orbitals of Ni should look like the following:		*The example total DOS and the partial l-decomposed DOS for the d orbitals of Ni should look like the following:
	[[File:Fig NiO 1.png\|600px}}		[[File:Fig NiO 1.png\|600px]]

	== Download ==		== Download ==

2017-06-12T14:44:21Z

Calculation

← Older revision		Revision as of 14:44, 12 June 2017
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	== Calculation ==		== Calculation ==

	The total magnetic moment should be 0 in the {{TAG\|OSZICAR}} file:		*The total magnetic moment should be 0 in the {{TAG\|OSZICAR}} file:

	DAV: 13 -0.267936242334E+02 0.12794E-03 -0.12638E-04 552 0.298E-01 0.169E-02		DAV: 13 -0.267936242334E+02 0.12794E-03 -0.12638E-04 552 0.298E-01 0.169E-02
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	1 F= -.26793635E+02 E0= -.26793635E+02 d E =0.000000E+00 mag= 0.0000		1 F= -.26793635E+02 E0= -.26793635E+02 d E =0.000000E+00 mag= 0.0000

	The partial and integrated magnetic moments within the PAW spheres are given in the {{TAG\|OUTCAR}} file:		*The partial and integrated magnetic moments within the PAW spheres are given in the {{TAG\|OUTCAR}} file:

	magnetization (x)		magnetization (x)
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	-----------------------------------------------		-----------------------------------------------
	tot 0.000 -0.003 0.003 0.000		tot 0.000 -0.003 0.003 0.000

			*The example total DOS and the partial l-decomposed DOS for the d orbitals of Ni should look like the following:
			[[File:Fig NiO 1.png\|600px}}

	== Download ==		== Download ==

2017-06-12T14:41:22Z

Calculation

← Older revision		Revision as of 14:41, 12 June 2017
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	== Calculation ==		== Calculation ==

			The total magnetic moment should be 0 in the {{TAG\|OSZICAR}} file:

			DAV: 13 -0.267936242334E+02 0.12794E-03 -0.12638E-04 552 0.298E-01 0.169E-02
			DAV: 14 -0.267936352231E+02 -0.10990E-04 -0.21775E-05 520 0.107E-01
			1 F= -.26793635E+02 E0= -.26793635E+02 d E =0.000000E+00 mag= 0.0000

			The partial and integrated magnetic moments within the PAW spheres are given in the {{TAG\|OUTCAR}} file:

			magnetization (x)

			# of ion s p d tot
			----------------------------------------
			1 -0.012 -0.014 1.245 1.219
			2 0.012 0.014 -1.242 -1.216
			3 0.000 -0.001 0.000 -0.001
			4 0.000 -0.001 0.000 -0.001
			-----------------------------------------------
			tot 0.000 -0.003 0.003 0.000

	== Download ==		== Download ==

2017-06-12T14:33:46Z

← Older revision		Revision as of 14:33, 12 June 2017
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	{{TAGBL\|LORBIT}} = 11		{{TAGBL\|LORBIT}} = 11

	*Initial magnetic moments of 2μ (Ni) and		*Initial magnetic moments of 2μB (Ni) and 0μB (O).
			*{{TAG\|AMIX}}=0.2 and {{TAG\|AMIX_MAG}}=0.8 (default), {{TAG\|BMIX}} and {{TAG\|BMIX_MAG}} practically zero, i.e. linear mixing.

	=== {{TAG\|KPOINTS}} ===		=== {{TAG\|KPOINTS}} ===

2017-06-12T14:31:51Z

← Older revision		Revision as of 14:31, 12 June 2017
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	{{TAGBL\|LORBIT}} = 11		{{TAGBL\|LORBIT}} = 11

			*Initial magnetic moments of 2μ (Ni) and

	=== {{TAG\|KPOINTS}} ===		=== {{TAG\|KPOINTS}} ===