Fcc Ni (revisited) - Revision history

Miranda.henrique: /* Collinear case */

2020-01-16T09:29:00Z

Collinear case

← Older revision		Revision as of 09:29, 16 January 2020
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	[[File:Fig fccNi revised 1.png\|700px]]		[[File:Fig fccNi revised 1.png\|700px]]

	*Proper initialization of magnetic moments is ~~ver~~ important:		*Proper initialization of magnetic moments is very important:
	**Too small initial magnetic moments will/may lead to nonmagnetic solution (by starting with an initial moment of 0.0 we arrive only to a magnetic of 0.002).		**Too small initial magnetic moments will/may lead to nonmagnetic solution (by starting with an initial moment of 0.0 we arrive only to a magnetic of 0.002).
	**Badly initialized calculations take longer to converge.		**Badly initialized calculations take longer to converge.

2019-11-14T13:22:45Z

Download

← Older revision		Revision as of 13:22, 14 November 2019
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	{{Template:Magnetism}}		{{Template:Magnetism}}

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

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

2019-11-14T08:56:54Z

Download

← Older revision		Revision as of 08:56, 14 November 2019
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	== Download ==		== Download ==
	[~~http~~:~~//www.vasp.at/vasp-workshop/examples/4_1_Ni~~.tgz 4_1_Ni.tgz]		[[Media:4 1 Ni.tgz\| 4_1_Ni.tgz]]

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

2017-08-10T11:12:03Z

← Older revision		Revision as of 11:12, 10 August 2017
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	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/4_1_Ni.tgz 4_1_Ni.tgz]		[http://www.vasp.at/vasp-workshop/examples/4_1_Ni.tgz 4_1_Ni.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]]

2017-07-04T11:11:58Z

Download

← Older revision		Revision as of 11:11, 4 July 2017
Line 99:		Line 99:
	[http://www.vasp.at/vasp-workshop/examples/4_1_Ni.tgz 4_1_Ni.tgz]		[http://www.vasp.at/vasp-workshop/examples/4_1_Ni.tgz 4_1_Ni.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]]

2017-06-12T10:22:15Z

Calculation

@@ Line 44: / Line 44: @@
 == Calculation ==
 *The output for the magnetic moments in the {{TAG|OSZICAR}} should look like the following:
@@ Line 72: / Line 74: @@
 **Badly initialized calculations take longer to converge.
 **Coexistence of low- and high spin solutions.
 == Download ==

2017-06-12T10:06:59Z

Calculation

← Older revision		Revision as of 10:06, 12 June 2017
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	*The example output for the spin up and down DOS shows an exchange splitting of approximately 0.5 eV:		*The example output for the spin up and down DOS shows an exchange splitting of approximately 0.5 eV:
	[[File:Fig fccNi revised 1.png\|700px]]		[[File:Fig fccNi revised 1.png\|700px]]

			*Proper initialization of magnetic moments is ver important:
			**Too small initial magnetic moments will/may lead to nonmagnetic solution (by starting with an initial moment of 0.0 we arrive only to a magnetic of 0.002).
			**Badly initialized calculations take longer to converge.
			**Coexistence of low- and high spin solutions.

	== Download ==		== Download ==

2017-06-12T10:02:58Z

Calculation

← Older revision		Revision as of 10:02, 12 June 2017
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	1 -0.007 -0.026 0.625 0.591		1 -0.007 -0.026 0.625 0.591

	*The example output for the spin up and down DOS ~~should look as follows~~:		*The example output for the spin up and down DOS shows an exchange splitting of approximately 0.5 eV:
	[[File:Fig fccNi revised 1.png\|~~400px~~]]		[[File:Fig fccNi revised 1.png\|700px]]

	== Download ==		== Download ==

2017-06-12T10:02:09Z

Calculation

← Older revision		Revision as of 10:02, 12 June 2017
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	----------------------------------------		----------------------------------------
	1 -0.007 -0.026 0.625 0.591		1 -0.007 -0.026 0.625 0.591

			*The example output for the spin up and down DOS should look as follows:
			[[File:Fig fccNi revised 1.png\|400px]]

	== Download ==		== Download ==

2017-06-12T09:57:44Z

Calculation

← Older revision		Revision as of 09:57, 12 June 2017
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	DAV: 10 -0.545946513577E+01 0.66128E-04 -0.77007E-05 1364 0.126E-01		DAV: 10 -0.545946513577E+01 0.66128E-04 -0.77007E-05 1364 0.126E-01
	1 F= -.54594651E+01 E0= -.54594651E+01 d E =0.000000E+00 mag= 0.5781		1 F= -.54594651E+01 E0= -.54594651E+01 d E =0.000000E+00 mag= 0.5781

			*The l decomposed parts of the magnetic moment are written in the {{TAG\|OUTCAR}} file:
			magnetization (x)


			# of ion s p p tot
			----------------------------------------
			1 -0.007 -0.026 0.625 0.591

	== Download ==		== Download ==