MgO optimum mixing - Revision history

Ftran at 20:11, 14 March 2022

2022-03-14T20:11:19Z

← Older revision		Revision as of 20:11, 14 March 2022
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	##############################################		##############################################

	## Selects the HSE06 hybrid ~~function~~		## Selects the HSE06 hybrid functional
	#{{TAGBL\|LHFCALC}} = .TRUE. ; {{TAGBL\|HFSCREEN}} = 0.2 ; {{TAGBL\|AEXX}}=0.25		#{{TAGBL\|LHFCALC}} = .TRUE. ; {{TAGBL\|HFSCREEN}} = 0.2 ; {{TAGBL\|AEXX}}=0.25
	#{{TAGBL\|ALGO}} = D ; {{TAGBL\|TIME}} = 0.4		#{{TAGBL\|ALGO}} = D ; {{TAGBL\|TIME}} = 0.4

Karsai: /* Download */

2019-11-14T13:55:01Z

Download

← Older revision		Revision as of 13:55, 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]]

Karsai: /* Download */

2019-11-14T08:53:41Z

Download

← Older revision		Revision as of 08:53, 14 November 2019
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	== Download ==		== Download ==
	[~~http~~:~~//www.vasp.at/vasp-workshop/examples/5_2_MgO_mixing~~.tgz 5_2_MgO_mixing.tgz]		[[Media:5 2 MgO mixing.tgz\| 5_2_MgO_mixing.tgz]]

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

Vaspmaster: /* {{TAG|INCAR}} = */

2019-06-22T22:57:41Z

{{TAG|INCAR}} =

← Older revision		Revision as of 22:57, 22 June 2019
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	</pre>		</pre>

	=== {{TAG\|INCAR}} ====		=== {{TAG\|INCAR}} ===
	##############################################		##############################################
	## Optimum HSE mixing parameter ({{TAGBL\|AEXX}}) for MgO		## Optimum HSE mixing parameter ({{TAGBL\|AEXX}}) for MgO

Karsai at 13:23, 7 June 2019

2019-06-07T13:23:27Z

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

	== Task ==		== Task ==

Karsai: /* Download */

2017-08-10T11:09:08Z

Download

← Older revision		Revision as of 11:09, 10 August 2017
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	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/5_2_MgO_mixing.tgz 5_2_MgO_mixing.tgz]		[http://www.vasp.at/vasp-workshop/examples/5_2_MgO_mixing.tgz 5_2_MgO_mixing.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]]

Karsai: /* Download */

2017-07-04T11:11:06Z

Download

← Older revision		Revision as of 11:11, 4 July 2017
Line 66:		Line 66:
	[http://www.vasp.at/vasp-workshop/examples/5_2_MgO_mixing.tgz 5_2_MgO_mixing.tgz]		[http://www.vasp.at/vasp-workshop/examples/5_2_MgO_mixing.tgz 5_2_MgO_mixing.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]]

Karsai at 08:40, 19 May 2017

2017-05-19T08:40:12Z

← Older revision		Revision as of 08:40, 19 May 2017
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	{{Template:Hybrid_functionals}}		{{Template:Hybrid_functionals}}

	~~Description: find optimum HSE mixing parameter for MgO~~		== Task ==

	-~~---~~		Find optimum HSE mixing parameter for MgO.
	*{{TAG\|INCAR}}
			== Input ==

			=== {{TAG\|POSCAR}} ===
			<pre>
			MgO
			-18.79350000000000000000
			0.5 0.5 0.0
			0.0 0.5 0.5
			0.5 0.0 0.5
			1 1
			cart
			0.00 0.00 0.00
			0.50 0.0 0.0
			</pre>

			=== {{TAG\|INCAR}} ====
	##############################################		##############################################
	## Optimum HSE mixing parameter ({{TAGBL\|AEXX}}) for MgO		## Optimum HSE mixing parameter ({{TAGBL\|AEXX}}) for MgO
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	{{TAGBL\|GGA}} = PE		{{TAGBL\|GGA}} = PE

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

	*{{TAG\|POSCAR}}		== Calculation ==
	~~<pre>~~
	~~MgO~~
	~~-18.79350000000000000000~~
	~~0.5 0.5 0.0~~
	~~0.0 0.5 0.5~~
	~~0.5 0.0 0.5~~
	~~1 1~~
	~~cart~~
	~~0.00 0.00 0.00~~
	~~0.50 0.0 0.0~~
	~~</pre>~~

	*script to extract G-eigenvalues and calculate the bandgap		*script to extract G-eigenvalues and calculate the bandgap

Karsai at 08:33, 19 May 2017

2017-05-19T08:33:15Z

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

	Description: find optimum HSE mixing parameter for MgO		Description: find optimum HSE mixing parameter for MgO

Karsai at 10:55, 15 March 2017

2017-03-15T10:55:49Z

← Older revision		Revision as of 10:55, 15 March 2017
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	----		----
	*{{TAG\|INCAR}}		*{{TAG\|INCAR}}
	~~<pre>~~		##############################################
	##############################################		## Optimum HSE mixing parameter ({{TAGBL\|AEXX}}) for MgO
	## Optimum HSE mixing parameter (AEXX) for MgO		## Expt gap = 7.8 eV
	## Expt gap = 7.8 eV		## fit gap wrt. 0<{{TAGBL\|AEXX}}<1
	## fit gap wrt. 0<AEXX<1		## Compute the bandgap using different value of {{TAGBL\|AEXX}}
	## Compute the bandgap using different value of AEXX		## in the range (0,1) and find the value which leads
	## in the range (0,1) and find the value which leads		## to the best agreement with the experimental gap.
	## to the best agreement with the experimental gap.		## hint: the gap grows lineraly with {{TAGBL\|AEXX}}
	## hint: the gap grows lineraly with AEXX		## Better preconverge with PBE first!
	## Better preconverge with PBE first!		##############################################
	##############################################
			## Selects the HSE06 hybrid function
	## Selects the HSE06 hybrid function		#{{TAGBL\|LHFCALC}} = .TRUE. ; {{TAGBL\|HFSCREEN}} = 0.2 ; {{TAGBL\|AEXX}}=0.25
	#LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX=0.25		#{{TAGBL\|ALGO}} = D ; {{TAGBL\|TIME}} = 0.4
	#ALGO = D ; TIME = 0.4
			## Leave this in
	## Leave this in		{{TAGBL\|ISMEAR}} = 0
	ISMEAR = 0		{{TAGBL\|SIGMA}} = 0.01
	SIGMA = 0.01		{{TAGBL\|GGA}} = PE
	GGA = PE

	~~</pre>~~

	*{{TAG\|KPOINTS}}		*{{TAG\|KPOINTS}}
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	The bandgap is obainted by substracting the eigenvalues written in cband.dat (conduction band		The bandgap is obainted by substracting the eigenvalues written in cband.dat (conduction band
	minimum at Gamma) and vband.dat (valence band maximum at Gamma)		minimum at Gamma) and vband.dat (valence band maximum at Gamma)

	~~== Used INCAR Tags ==~~
	~~{{TAG\|AEXX}}, {{TAG\|ALGO}}, {{TAG\|GGA}}, {{TAG\|HFSCREEN}}, {{TAG\|ISMEAR}}, {{TAG\|LHFCALC}}, {{TAG\|SIGMA}}~~

	== Download ==		== Download ==