Si HSE bandstructure - Revision history

Karsai: /* Download */

2019-11-14T14:18:13Z

Download

← Older revision		Revision as of 14:18, 14 November 2019
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	== Download ==		== Download ==
	[~~http~~:~~//www.vasp.at/vasp-workshop/examples/~~Si_HSE_band.tgz Si_HSE_band.tgz]		[[Media:Si_HSE_band.tgz\| Si_HSE_band.tgz]]
	----		----
	~~[[VASP_example_calculations\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]~~

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

Kaltakm: /* Procedure 2: 0-weight (Fake) SC procedure (works DFT & hybrid functionals) */

2018-03-26T15:45:21Z

Procedure 2: 0-weight (Fake) SC procedure (works DFT & hybrid functionals)

← Older revision		Revision as of 15:45, 26 March 2018
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	0.00000000 0.50000000 0.50000000 0.000		0.00000000 0.50000000 0.50000000 0.000
	</pre>		</pre>

			Please note that step two requires a WAVECAR obtained from a standard DFT run (not an HSE calculation),
			otherwise the resulting conduction bands often have a zig-zag structure.


	=== Plot using p4v ===		=== Plot using p4v ===

Karsai at 12:52, 15 March 2017

2017-03-15T12:52:57Z

← Older revision		Revision as of 12:52, 15 March 2017
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	*{{TAG\|INCAR}} (see INCAR.dft)		*{{TAG\|INCAR}} (see INCAR.dft)
	~~<pre>~~
	ISMEAR = 0		{{TAGBL\|ISMEAR}} = 0
	SIGMA = 0.01		{{TAGBL\|SIGMA}} = 0.01
	NBANDS = 8		{{TAGBL\|NBANDS}} = 8
	~~</pre>~~

	*{{TAG\|KPOINTS}} (see KPOINTS.6)		*{{TAG\|KPOINTS}} (see KPOINTS.6)
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	</pre>		</pre>

	=== Non-SC calculation (ICHARG=11) ===		=== Non-SC calculation ({{TAGBL\|ICHARG}}=11) ===

	Use preconverged CHGCAR file and a suitable KPOINTS file		Use preconverged {{TAG\|CHGCAR}} file and a suitable {{TAG\|KPOINTS}} file

	*{{TAG\|INCAR}}		*{{TAG\|INCAR}}
	~~<pre>~~
	~~ISMEAR = 0~~
	~~SIGMA = 0.01~~
	~~NBANDS = 8~~

	ICHARG=11 #read charge from CHGCAR and keep fixed		{{TAGBL\|ISMEAR}} = 0
	LORBIT=11		{{TAGBL\|SIGMA}} = 0.01
	~~</pre>~~		{{TAGBL\|NBANDS}} = 8

			{{TAGBL\|ICHARG}} = 11 #read charge from {{TAGBL\|CHGCAR}} and keep fixed
			{{TAGBL\|LORBIT}} = 11

	*{{TAG\|KPOINTS}} (see KPOINTS_PBE_bands)		*{{TAG\|KPOINTS}} (see KPOINTS_PBE_bands)
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	*{{TAG\|INCAR}} (see INCAR.dft)		*{{TAG\|INCAR}} (see INCAR.dft)
	~~<pre>~~		{{TAGBL\|ISMEAR}} = 0
	ISMEAR = 0		{{TAGBL\|SIGMA}} = 0.01
	SIGMA = 0.01		{{TAGBL\|NBANDS}} = 8
	NBANDS = 8
	~~</pre>~~

	*{{TAG\|KPOINTS}} (see KPOINST.6)		*{{TAG\|KPOINTS}} (see KPOINST.6)
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	*{{TAG\|INCAR}} (see INCAR.hse)		*{{TAG\|INCAR}} (see INCAR.hse)
	~~<pre>~~		{{TAGBL\|ISMEAR}} = 0
	ISMEAR = 0		{{TAGBL\|SIGMA}} = 0.01
	SIGMA = 0.01
			{{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 ; {{TAGBL\|LDIAG}} = .TRUE.
	ALGO = D ; TIME = 0.4 ; LDIAG = .TRUE.
			{{TAGBL\|EDIFF}} = 1.E-6
	EDIFF = 1.E-6
			{{TAGBL\|NBANDS}} = 8
	NBANDS = 8
	~~</pre>~~

	*{{TAG\|KPOINTS}} (see KPOINTS_HSE_bands.6 and README.txt)		*{{TAG\|KPOINTS}} (see KPOINTS_HSE_bands.6 and README.txt)
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	*{{TAG\|INCAR}} (see INCAR.dft)		*{{TAG\|INCAR}} (see INCAR.dft)
	~~<pre>~~		{{TAGBL\|ISMEAR}} = 0
	ISMEAR = 0		{{TAGBL\|SIGMA}} = 0.01
	SIGMA = 0.01		{{TAGBL\|NBANDS}} = 8
	NBANDS = 8
	~~</pre>~~

	*{{TAG\|KPOINTS}} (see KPOINST.6)		*{{TAG\|KPOINTS}} (see KPOINST.6)
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	*{{TAG\|INCAR}} (see INCAR.diag)		*{{TAG\|INCAR}} (see INCAR.diag)
	~~<pre>~~		{{TAGBL\|ISMEAR}} = 0
			{{TAGBL\|SIGMA}} = 0.01
	ISMEAR = 0
	SIGMA = 0.01		{{TAGBL\|ALGO}} = Exact
			{{TAGBL\|NELM}} = 1
	ALGO = Exact
	NELM = 1		{{TAGBL\|NBANDS}} = 24

	NBANDS = 24
	~~</pre>~~

	=== HSE + LWANNIER90 run ===		=== HSE + LWANNIER90 run ===
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	*{{TAG\|INCAR}} (see INCAR.hse_with_wannier90)		*{{TAG\|INCAR}} (see INCAR.hse_with_wannier90)
	~~<pre>~~		{{TAGBL\|ISMEAR}} = 0
	ISMEAR = 0		{{TAGBL\|SIGMA}} = 0.01
	SIGMA = 0.01
			{{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 ; {{TAGBL\|LDIAG}} = .TRUE.
	ALGO = D ; TIME = 0.4 ; LDIAG = .TRUE.		{{TAGBL\|NKRED}} = 2
	NKRED = 2
			{{TAGBL\|EDIFF}} = 1.E-6
	EDIFF = 1.E-6
			{{TAGBL\|NBANDS}} = 24
	NBANDS = 24
			{{TAGBL\|LWANNIER90_RUN}} = .TRUE.
	LWANNIER90_RUN = .TRUE.
	~~</pre>~~

	You will have to provide some instructions for <tt>wannier90</tt> as well:		You will have to provide some instructions for <tt>wannier90</tt> as well:
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	:'''N.B.:''' Most modern versions of <tt>gnuplot</tt> will respond with an error message unless you remove the first line of <tt>wannier90_band.gnu</tt> (some deprecated syntax issue).		:'''N.B.:''' Most modern versions of <tt>gnuplot</tt> will respond with an error message unless you remove the first line of <tt>wannier90_band.gnu</tt> (some deprecated syntax issue).

	~~== Used INCAR Tags ==~~
	~~{{TAG\|AEXX}}, {{TAG\|ALGO}}, {{TAG\|GGA}}, {{TAG\|HFSCREEN}}, {{TAG\|ISMEAR}}, {{TAG\|LDIAG}}, {{TAG\|LHFCALC}}, {{TAG\|LWANNIER90}}, {{TAG\|SIGMA}}~~

	== Download ==		== Download ==

Karsai at 06:29, 28 February 2017

2017-02-28T06:29:05Z

← Older revision		Revision as of 06:29, 28 February 2017
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	=== Standard self-consistent (SC) run ===		=== Standard self-consistent (SC) run ===

	*POSCAR		*{{TAG\|POSCAR}}
	<pre>		<pre>
	system Si		system Si
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	</pre>		</pre>

	*INCAR (see INCAR.dft)		*{{TAG\|INCAR}} (see INCAR.dft)
	<pre>		<pre>
	ISMEAR = 0		ISMEAR = 0
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	</pre>		</pre>

	*KPOINTS (see KPOINTS.6)		*{{TAG\|KPOINTS}} (see KPOINTS.6)
	<pre>		<pre>
	6x6x6		6x6x6
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	Use preconverged CHGCAR file and a suitable KPOINTS file		Use preconverged CHGCAR file and a suitable KPOINTS file

	*INCAR		*{{TAG\|INCAR}}
	<pre>		<pre>
	ISMEAR = 0		ISMEAR = 0
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	</pre>		</pre>

	*KPOINTS (see KPOINTS_PBE_bands)		*{{TAG\|KPOINTS}} (see KPOINTS_PBE_bands)
	k-points for bandstructure L-G-X-U K-G		k-points for bandstructure L-G-X-U K-G
	10		10
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	Just as before		Just as before

	*INCAR (see INCAR.dft)		*{{TAG\|INCAR}} (see INCAR.dft)
	<pre>		<pre>
	ISMEAR = 0		ISMEAR = 0
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	</pre>		</pre>

	*KPOINTS (see KPOINST.6)		*{{TAG\|KPOINTS}} (see KPOINST.6)
	<pre>		<pre>
	6x6x6		6x6x6
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	=== Hybrid calculation using a suitably modified KPOINTS file ===		=== Hybrid calculation using a suitably modified KPOINTS file ===

	*INCAR (see INCAR.hse)		*{{TAG\|INCAR}} (see INCAR.hse)
	<pre>		<pre>
	ISMEAR = 0		ISMEAR = 0
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	</pre>		</pre>

	*KPOINTS (see KPOINTS_HSE_bands.6 and README.txt)		*{{TAG\|KPOINTS}} (see KPOINTS_HSE_bands.6 and README.txt)
	<pre>		<pre>
	Automatically generated mesh		Automatically generated mesh
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	Just as before		Just as before

	*INCAR (see INCAR.dft)		*{{TAG\|INCAR}} (see INCAR.dft)
	<pre>		<pre>
	ISMEAR = 0		ISMEAR = 0
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	</pre>		</pre>

	*KPOINTS (see KPOINST.6)		*{{TAG\|KPOINTS}} (see KPOINST.6)
	<pre>		<pre>
	6x6x6		6x6x6
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	This step is optional.		This step is optional.

	*INCAR (see INCAR.diag)		*{{TAG\|INCAR}} (see INCAR.diag)
	<pre>		<pre>

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	.		.

	*INCAR (see INCAR.hse_with_wannier90)		*{{TAG\|INCAR}} (see INCAR.hse_with_wannier90)
	<pre>		<pre>
	ISMEAR = 0		ISMEAR = 0
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	:'''N.B.:''' Most modern versions of <tt>gnuplot</tt> will respond with an error message unless you remove the first line of <tt>wannier90_band.gnu</tt> (some deprecated syntax issue).		:'''N.B.:''' Most modern versions of <tt>gnuplot</tt> will respond with an error message unless you remove the first line of <tt>wannier90_band.gnu</tt> (some deprecated syntax issue).

			== Used INCAR Tags ==
			{{TAG\|AEXX}}, {{TAG\|ALGO}}, {{TAG\|GGA}}, {{TAG\|HFSCREEN}}, {{TAG\|ISMEAR}}, {{TAG\|LDIAG}}, {{TAG\|LHFCALC}}, {{TAG\|LWANNIER90}}, {{TAG\|SIGMA}}

	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/Si_HSE_band.tgz Si_HSE_band.tgz]		[http://www.vasp.at/vasp-workshop/examples/Si_HSE_band.tgz Si_HSE_band.tgz]

	----		----
	[[VASP_example_calculations\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]		[[VASP_example_calculations\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]

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

Vaspmaster: /* Procedure 3: VASP2WANNIER90 (works for DFT, hybrid functionals, and GW) */

2016-08-25T16:12:23Z

Procedure 3: VASP2WANNIER90 (works for DFT, hybrid functionals, and GW)

← Older revision		Revision as of 16:12, 25 August 2016
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	== Procedure 3: VASP2WANNIER90 (works for DFT, hybrid functionals, and GW)==		== Procedure 3: VASP2WANNIER90 (works for DFT, hybrid functionals, and GW)==
	Wannier function interpolation using the VASP2WANNIER90 interface.		Wannier function interpolation using the VASP2WANNIER90 interface:
	~~This~~ procedure is applicable to DFT, hybrid functionals, and GW bandstructure calculations.		this procedure is applicable to DFT, hybrid functionals, and GW bandstructure calculations.
	Here we apply it for a hybrid functional.		Here we apply it for a hybrid functional.
	For GW see the [[Bandstructure of Si in GW (VASP2WANNIER90)]] and [[bandstructure of SrVO3 in GW]] examples.		For GW see the [[Bandstructure of Si in GW (VASP2WANNIER90)]] and [[bandstructure of SrVO3 in GW]] examples.

Vaspmaster: /* Procedure 3: VASP2WANNIER90 (works for DFT, hybrid functionals, and GW) */

2016-08-25T16:12:11Z

Procedure 3: VASP2WANNIER90 (works for DFT, hybrid functionals, and GW)

← Older revision		Revision as of 16:12, 25 August 2016
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	== Procedure 3: VASP2WANNIER90 (works for DFT, hybrid functionals, and GW)==		== Procedure 3: VASP2WANNIER90 (works for DFT, hybrid functionals, and GW)==
	Wannier function interpolation using the VASP2WANNIER90 interface.		Wannier function interpolation using the VASP2WANNIER90 interface.
	This procedure is applicable to DFT, hybrid ~~functional~~, and GW bandstructure calculations.		This procedure is applicable to DFT, hybrid functionals, and GW bandstructure calculations.
	Here we apply it for a hybrid functional.		Here we apply it for a hybrid functional.
	For GW see the [[Bandstructure of Si in GW (VASP2WANNIER90)]] and [[bandstructure of SrVO3 in GW]] examples.		For GW see the [[Bandstructure of Si in GW (VASP2WANNIER90)]] and [[bandstructure of SrVO3 in GW]] examples.

Vaspmaster: /* Procedure 3: VASP2WANNIER90 (works for DFT, hybrid functionals, and GW) */

2016-08-25T16:11:45Z

Procedure 3: VASP2WANNIER90 (works for DFT, hybrid functionals, and GW)

← Older revision		Revision as of 16:11, 25 August 2016
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	== Procedure 3: VASP2WANNIER90 (works for DFT, hybrid functionals, and GW)==		== Procedure 3: VASP2WANNIER90 (works for DFT, hybrid functionals, and GW)==
	Wannier function interpolation using the VASP2WANNIER90 interface.		Wannier function interpolation using the VASP2WANNIER90 interface.
	~~Applicable in all cases (here applied for hybrids;~~ for GW see the		This procedure is applicable to DFT, hybrid functional, and GW bandstructure calculations.
	[[Bandstructure of Si in GW (VASP2WANNIER90)]] and [[bandstructure of SrVO3 in GW]] examples).		Here we apply it for a hybrid functional.
			For GW see the [[Bandstructure of Si in GW (VASP2WANNIER90)]] and [[bandstructure of SrVO3 in GW]] examples.

			To see a summary of the workflow below, have a look at the <tt>HSE_bandstructure_with_wannier90.sh</tt>.

	=== Standard DFT run ===		=== Standard DFT run ===

Vaspmaster: /* Plot bandstructure (Wannier interpolation) using XMGRACE or GNUPLOT */

2016-08-25T16:08:30Z

Plot bandstructure (Wannier interpolation) using XMGRACE or GNUPLOT

← Older revision		Revision as of 16:08, 25 August 2016
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	:'''N.B.:''' Most modern versions of <tt>gnuplot</tt> will respond with an error message unless you remove the first line of <tt>wannier90_band.gnu</tt> (some deprecated syntax issue).		:'''N.B.:''' Most modern versions of <tt>gnuplot</tt> will respond with an error message unless you remove the first line of <tt>wannier90_band.gnu</tt> (some deprecated syntax issue).

	~~Wannier90 Manual: [http://www.wannier.org/doc/user_guide.pdf WANNIER90 manual]~~

	== Download ==		== Download ==

Vaspmaster: /* HSE + LWANNIER90 run */

2016-08-25T16:07:59Z

HSE + LWANNIER90 run

← Older revision		Revision as of 16:07, 25 August 2016
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	=== HSE + LWANNIER90 run ===		=== HSE + LWANNIER90 run ===
	Run the hybrid functional calculation and call <tt>wannier90</tt>.		Run the hybrid functional calculation and call <tt>wannier90</tt> (see [[LWANNIER90_RUN]]).
			.

	*INCAR (see INCAR.hse_with_wannier90)		*INCAR (see INCAR.hse_with_wannier90)

Vaspmaster: /* Plot bandstructure (Wannier interpolation) using XMGRACE or GNUPLOT */

2016-08-25T16:07:12Z

Plot bandstructure (Wannier interpolation) using XMGRACE or GNUPLOT

← Older revision		Revision as of 16:07, 25 August 2016
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	Wannier90 Manual: [http://www.wannier.org/doc/user_guide.pdf WANNIER90 manual]		Wannier90 Manual: [http://www.wannier.org/doc/user_guide.pdf WANNIER90 manual]

	~~LWANNIER90 in the VASP Manual: [[LWANNIER90\|LWANNIER90]].~~

	== Download ==		== Download ==