Fcc Ni DOS with hybrid functional - Revision history

Ftran at 20:08, 14 March 2022

2022-03-14T20:08:15Z

← Older revision		Revision as of 20:08, 14 March 2022
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	#{{TAGBL\|ALGO}} = D ; {{TAGBL\|TIME}} = 0.4 ; {{TAGBL\|LSUBROT}} = .TRUE.		#{{TAGBL\|ALGO}} = D ; {{TAGBL\|TIME}} = 0.4 ; {{TAGBL\|LSUBROT}} = .TRUE.

	## Selects the PBE0 hybrid ~~function~~		## Selects the PBE0 hybrid functional
	#{{TAGBL\|LHFCALC}} = .TRUE. ;		#{{TAGBL\|LHFCALC}} = .TRUE. ;
	#{{TAGBL\|ALGO}} = D ; {{TAGBL\|TIME}} = 0.4 ; {{TAGBL\|LSUBROT}} = .TRUE.		#{{TAGBL\|ALGO}} = D ; {{TAGBL\|TIME}} = 0.4 ; {{TAGBL\|LSUBROT}} = .TRUE.

2022-03-14T20:08:05Z

← Older revision		Revision as of 20:08, 14 March 2022
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	{{TAGBL\|MAGMOM}} = 1		{{TAGBL\|MAGMOM}} = 1

	## Selects the HSE06 hybrid ~~function~~		## Selects the HSE06 hybrid functional
	#{{TAGBL\|LHFCALC}} = .TRUE. ; {{TAGBL\|HFSCREEN}} = 0.2 ;		#{{TAGBL\|LHFCALC}} = .TRUE. ; {{TAGBL\|HFSCREEN}} = 0.2 ;
	#{{TAGBL\|ALGO}} = D ; {{TAGBL\|TIME}} = 0.4 ; {{TAGBL\|LSUBROT}} = .TRUE.		#{{TAGBL\|ALGO}} = D ; {{TAGBL\|TIME}} = 0.4 ; {{TAGBL\|LSUBROT}} = .TRUE.

2019-11-14T13:24:06Z

Download

← Older revision		Revision as of 13:24, 14 November 2019
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	{{Template:Hybrid_functionals}}		{{Template:Hybrid_functionals}}

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

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

2019-11-14T08:54:38Z

Download

← Older revision		Revision as of 08:54, 14 November 2019
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	== Download ==		== Download ==
	[~~http~~:~~//www.vasp.at/vasp-workshop/examples/fccNi_hybrid_DOS~~.tgz fccNi_hybrid_DOS.tgz]		[[Media:FccNi hybrid DOS.tgz\| fccNi_hybrid_DOS.tgz]]

	{{Template:Hybrid_functionals}}		{{Template:Hybrid_functionals}}

2019-06-07T13:23:34Z

← Older revision		Revision as of 13:23, 7 June 2019
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	{{Template:Hybrid_functionals}}		{{Template:Hybrid_functionals - Tutorial}}

	== Task ==		== Task ==

2017-08-10T11:09:21Z

Download

← Older revision		Revision as of 11:09, 10 August 2017
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	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/fccNi_hybrid_DOS.tgz fccNi_hybrid_DOS.tgz]		[http://www.vasp.at/vasp-workshop/examples/fccNi_hybrid_DOS.tgz fccNi_hybrid_DOS.tgz]
	~~----~~
	~~[[VASP tutorials\|To the list of examples]] or~~ to the [[The_VASP_Manual\|main page]]		{{Template:Hybrid_functionals}}

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

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

2017-07-04T11:11:18Z

Download

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

2017-05-19T08:41:47Z

← Older revision		Revision as of 08:41, 19 May 2017
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	{{Template:Hybrid_functionals}}		{{Template:Hybrid_functionals}}

	~~Description: fcc Ni DOS using HSE and PBE0 (comparison with PBE)~~		== Task ==

	~~----~~		Calculate fcc Ni DOS using HSE and PBE0 (comparison with PBE).
	*{{TAG\|INCAR}}
			== Input ==

			=== {{TAG\|POSCAR}} ===
			<pre>
			fcc Ni
			3.53
			0.5 0.5 0.0
			0.0 0.5 0.5
			0.5 0.0 0.5
			1
			cartesian
			0 0 0
			</pre>

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

	## Plot the spin-polarized DOS of fcc Ni		## Plot the spin-polarized DOS of fcc Ni
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	*{{TAG\|KPOINTS}}		=== {{TAG\|KPOINTS}} ===
	<pre>		<pre>
	k-points		k-points
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	</pre>		</pre>

	*{{TAG\|POSCAR}}		== Calculation ==
	~~<pre>~~
	~~fcc Ni~~
	~~3.53~~
	~~0.5 0.5 0.0~~
	~~0.0 0.5 0.5~~
	~~0.5 0.0 0.5~~
	1
	~~cartesian~~
	~~0 0 0~~

	~~</pre>~~

	== Download ==		== Download ==

2017-05-19T08:33:24Z

← Older revision		Revision as of 08:33, 19 May 2017
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			{{Template:Hybrid_functionals}}

	Description: fcc Ni DOS using HSE and PBE0 (comparison with PBE)		Description: fcc Ni DOS using HSE and PBE0 (comparison with PBE)

2017-03-15T10:41:48Z

@@ Line 3: / Line 3: @@
 ----
 *{{TAG|INCAR}}
-## Selects the PBE0  hybrid function
+ ## Plot the spin-polarized DOS of fcc Ni
-#LHFCALC = .TRUE. ;
+ ## at HSE and PBE0 level, and compare with
-#ALGO = D ; TIME = 0.4 ; LSUBROT = .TRUE.
+ ## standard PBE.
 *{{TAG|KPOINTS}}
@@ Line 47: / Line 46: @@
 </pre>
 == Download ==