Constraining local magnetic moments - Revision history

Karsai: /* Download */

2019-11-14T09:01:17Z

Download

← Older revision		Revision as of 09:01, 14 November 2019
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	== Download ==		== Download ==
	[~~http~~:~~//www.vasp.at/vasp-workshop/examples/4_5_Fe_dimer~~.tgz 4_5_Fe_dimer.tgz]		[[Media:4 5 Fe dimer.tgz\| 4_5_Fe_dimer.tgz]]

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

2017-08-10T11:12:58Z

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_5_Fe_dimer.tgz 4_5_Fe_dimer.tgz]		[http://www.vasp.at/vasp-workshop/examples/4_5_Fe_dimer.tgz 4_5_Fe_dimer.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]]

2017-07-04T11:12:56Z

Download

← Older revision		Revision as of 11:12, 4 July 2017
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	[http://www.vasp.at/vasp-workshop/examples/4_5_Fe_dimer.tgz 4_5_Fe_dimer.tgz]		[http://www.vasp.at/vasp-workshop/examples/4_5_Fe_dimer.tgz 4_5_Fe_dimer.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]]

2017-06-13T13:07:53Z

Calculation

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 **Weight in penalty functional ({{TAG|LAMBDA}}=10).
 **Target directions for constraints on magnetic moments ({{TAG|M_CONSTR}}= 0 0 1 0 1 1).
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2017-06-13T12:54:59Z

Calculation

← Older revision		Revision as of 12:54, 13 June 2017
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	---------------------------------------- ----------------------------------------		---------------------------------------- ----------------------------------------
	tot 0.037 -0.003 2.140 2.174 tot 0.089 -0.007 5.175 5.257		tot 0.037 -0.003 2.140 2.174 tot 0.089 -0.007 5.175 5.257

			*A penalty functional is added to the system, driving the integrated local moments into the desired directions, when the following steps are modified in the input (beware the penalty functional contributes to the total energy):
			**Switching on constraints on magnetic moments ({{TAG\|I_CONSTRAINED_M}}=1).
			**Setting integration radius to determine local moments ({{TAG\|RWIGS}}=1.0).
			**Weight in penalty functional ({{TAG\|LAMBDA}}=10).
			**Target directions for constraints on magnetic moments ({{TAG\|M_CONSTR}}= 0 0 1 0 1 1).

	== Download ==		== Download ==

2017-06-13T12:49:42Z

Calculation

← Older revision		Revision as of 12:49, 13 June 2017
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	== Calculation ==		== Calculation ==

			*By using the initial ferromagnetic initialization of {{TAG\|MAGMOM}} = 0 0 3 0 0 3 we get the following magnetic moments in the {{TAG\|OSZICAR}} file:
			...
			DAV: 20 -0.929676054634E+01 -0.26101E-03 -0.16780E-03 60 0.102E-01 0.537E-02
			DAV: 21 -0.929679955346E+01 -0.39007E-04 -0.30319E-04 60 0.590E-02
			1 F= -.92967996E+01 E0= -.93047629E+01 d E =0.238900E-01 mag= -0.0006 -0.0003 6.0537

			*By using a different initial magnetization of {{TAG\|MAGMOM}} = 0 0 3 0 2 2 the system converges to a ferromagnetic solution:
			magnetization (y) magnetization (z)
			# of ion s p d tot # of ion s p d tot
			---------------------------------------- ----------------------------------------
			1 0.018 -0.001 1.071 1.087 1 0.045 -0.003 2.587 2.628
			2 0.019 -0.001 1.069 1.087 2 0.045 -0.003 2.588 2.629
			---------------------------------------- ----------------------------------------
			tot 0.037 -0.003 2.140 2.174 tot 0.089 -0.007 5.175 5.257

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2017-06-13T12:40:42Z

← Older revision		Revision as of 12:40, 13 June 2017
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	# {{TAGBL\|LAMBDA}} = 10		# {{TAGBL\|LAMBDA}} = 10
	# {{TAGBL\|M_CONSTR}} = 0 0 1 0 0 1		# {{TAGBL\|M_CONSTR}} = 0 0 1 0 0 1

			*Symmetry is switched off ({{TAG\|ISYM}}=0).
			*Initially moments for ferromagnetic calculation are initialized.

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

2017-06-13T12:39:14Z

← Older revision		Revision as of 12:39, 13 June 2017
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	0. 0. 0.		0. 0. 0.
	</pre>		</pre>

			*A single k point in the calculation is sufficient.

	== Calculation ==		== Calculation ==

2017-05-17T14:13:41Z

← Older revision		Revision as of 14:13, 17 May 2017
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	{{Template:Magnetism}}		{{Template:Magnetism}}

	~~Description: constraining the local magnetic moments on an Fe dimer.~~		== Task ==

	~~----~~		Constraining the local magnetic moments on an Fe dimer.
	*{{TAG\|INCAR}}
			== Input ==

			=== {{TAG\|POSCAR}} ===
			<pre>
			Fe dimer
			1.00000000000000000
			8.0000000000000000 0.0000000000000000 0.0000000000000000
			0.0000000000000000 8.0000000000000000 0.0000000000000000
			0.0000000000000000 0.0000000000000000 8.0000000000000000
			2
			Cartesian
			3.00 0.00 0.00
			5.00 0.00 0.00
			</pre>

			=== {{TAG\|INCAR}} ===

	{{TAGBL\|SYSTEM}} = Fe dimer		{{TAGBL\|SYSTEM}} = Fe dimer
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	# {{TAGBL\|M_CONSTR}} = 0 0 1 0 0 1		# {{TAGBL\|M_CONSTR}} = 0 0 1 0 0 1

			=== {{TAG\|KPOINTS}} ===
	*{{TAG\|KPOINTS}}
	<pre>		<pre>
	k-points		k-points
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	</pre>		</pre>

	*{{TAG\|POSCAR}}		== Calculation ==
	~~<pre>~~
	~~Fe dimer~~
	~~1.00000000000000000~~
	~~8.0000000000000000 0.0000000000000000 0.0000000000000000~~
	~~0.0000000000000000 8.0000000000000000 0.0000000000000000~~
	~~0.0000000000000000 0.0000000000000000 8.0000000000000000~~
	2
	~~Cartesian~~
	~~3.00 0.00 0.00~~
	~~5.00 0.00 0.00~~
	~~</pre>~~

	== Download ==		== Download ==

2017-05-17T13:49:08Z

← Older revision		Revision as of 13:49, 17 May 2017
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			{{Template:Magnetism}}

	Description: constraining the local magnetic moments on an Fe dimer.		Description: constraining the local magnetic moments on an Fe dimer.

← Older revision		Revision as of 12:40, 13 June 2017
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	# {{TAGBL\|LAMBDA}} = 10		# {{TAGBL\|LAMBDA}} = 10
	# {{TAGBL\|M_CONSTR}} = 0 0 1 0 0 1		# {{TAGBL\|M_CONSTR}} = 0 0 1 0 0 1

			*Symmetry is switched off ({{TAG\|ISYM}}=0).
			*Initially moments for ferromagnetic calculation are initialized.

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