Bandstructure of Si in GW (VASP2WANNIER90) - Revision history

Kaltakm: /* Step 3: GW calculation including LWANNIER90 TAG */

2024-06-03T12:41:56Z

Step 3: GW calculation including LWANNIER90 TAG

← Older revision		Revision as of 12:41, 3 June 2024
Line 90:		Line 90:
	num_bands=8		num_bands=8

	exclude_bands 9-64		exclude_bands = 9-64

	Begin Projections		Begin Projections
Line 193:		Line 193:
	end kpoints		end kpoints
	</pre>		</pre>


	== Step 4: WANNIER90==		== Step 4: WANNIER90==

Karsai: /* Download */

2019-11-14T08:45:25Z

Download

← Older revision		Revision as of 08:45, 14 November 2019
Line 224:		Line 224:

	== Download ==		== Download ==
	[~~http~~:~~//www.vasp.at/vasp-workshop/examples/Si_bandstructure_GW~~.tgz Si_bandstructure_GW.tgz]		[[Media:Si bandstructure GW.tgz\| Si_bandstructure_GW.tgz]]

	{{Template:GW - Tutorial}}		{{Template:GW - Tutorial}}

Vaspmaster: /* Download */

2019-06-22T23:20:32Z

Download

← Older revision		Revision as of 23:20, 22 June 2019
Line 225:		Line 225:
	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/Si_bandstructure_GW.tgz Si_bandstructure_GW.tgz]		[http://www.vasp.at/vasp-workshop/examples/Si_bandstructure_GW.tgz Si_bandstructure_GW.tgz]

	{{Template:gw}}		{{Template:GW - Tutorial}}

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

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

Karsai at 13:17, 7 June 2019

2019-06-07T13:17:03Z

← Older revision		Revision as of 13:17, 7 June 2019
Line 1:		Line 1:
	{{Template:gw}}		{{Template:GW - Tutorial}}

	== Task ==		== Task ==

Karsai: /* Download */

2017-08-10T11:07:03Z

Download

← Older revision		Revision as of 11:07, 10 August 2017
Line 225:		Line 225:
	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/Si_bandstructure_GW.tgz Si_bandstructure_GW.tgz]		[http://www.vasp.at/vasp-workshop/examples/Si_bandstructure_GW.tgz Si_bandstructure_GW.tgz]
	~~----~~
	~~[[VASP tutorials\|To the list of examples]] or~~ to the [[The_VASP_Manual\|main page]]		{{Template:gw}}

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

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

Karsai at 13:58, 24 July 2017

2017-07-24T13:58:42Z

← Older revision		Revision as of 13:58, 24 July 2017
Line 10:		Line 10:

	'''Mind''': The standard procedure for GW calculations is described in		'''Mind''': The standard procedure for GW calculations is described in
	[[~~VASP_example_calculations#bandgap~~ of Si in GW\|~~bandgap~~ of Si in GW]].		[[Bandgap of Si in GW\|Bandgap of Si in GW]].
	----		----

Karsai: /* Download */

2017-07-04T11:16:59Z

Download

← Older revision		Revision as of 11:16, 4 July 2017
Line 226:		Line 226:
	[http://www.vasp.at/vasp-workshop/examples/Si_bandstructure_GW.tgz Si_bandstructure_GW.tgz]		[http://www.vasp.at/vasp-workshop/examples/Si_bandstructure_GW.tgz Si_bandstructure_GW.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 09:02, 19 May 2017

2017-05-19T09:02:37Z

← Older revision		Revision as of 09:02, 19 May 2017
Line 1:		Line 1:
	~~Description~~: ~~calculation of the bandstructure of Si in GW using the VASP2WANNIER90 interface.~~		{{Template:gw}}

			== Task ==

			Calculation of the bandstructure of Si in GW using the VASP2WANNIER90 interface.

			----
	'''Mind''': The procedure to compute bandstructure in GW using V2W is almost identical to the corresponding HSE one		'''Mind''': The procedure to compute bandstructure in GW using V2W is almost identical to the corresponding HSE one
	described in [[Si_bandstructure\|Si bandstructure]].		described in [[Si_bandstructure\|Si bandstructure]].
Line 6:		Line 11:
	'''Mind''': The standard procedure for GW calculations is described in		'''Mind''': The standard procedure for GW calculations is described in
	[[VASP_example_calculations#bandgap of Si in GW\|bandgap of Si in GW]].		[[VASP_example_calculations#bandgap of Si in GW\|bandgap of Si in GW]].
			----

	== Step 1: a DFT groundstate calculation ==		== Step 1: a DFT groundstate calculation ==

Karsai at 15:05, 14 March 2017

2017-03-14T15:05:33Z

← Older revision		Revision as of 15:05, 14 March 2017
Line 46:		Line 46:

	*{{TAG\|INCAR}}		*{{TAG\|INCAR}}
	~~<pre>~~
	~~ALGO = Exact~~
	~~NBANDS = 64~~
	~~LOPTICS = .TRUE.~~
	~~NEDOS = 2000~~

	~~ISMEAR = 0~~
	~~SIGMA = 0.05~~
	~~GGA = PE~~
	~~</pre>~~

			{{TAGBL\|ALGO}} = Exact
			{{TAGBL\|NBANDS}} = 64
			{{TAGBL\|LOPTICS}} = .TRUE.
			{{TAGBL\|NEDOS}} = 2000

			{{TAGBL\|ISMEAR}} = 0
			{{TAGBL\|SIGMA}} = 0.05
			{{TAGBL\|GGA}} = PE

	== Step 3: GW calculation including LWANNIER90 TAG==		== Step 3: GW calculation including LWANNIER90 TAG==
Line 62:		Line 60:

	*{{TAG\|INCAR}}		*{{TAG\|INCAR}}
	~~<pre>~~
	## Frequency dependent dielectric tensor including		## Frequency dependent dielectric tensor including
	## local field effects within the RPA (default) or		## local field effects within the RPA (default) or
	## including changes in the DFT xc-potential (LRPA=.FALSE.).		## including changes in the DFT xc-potential ({{TAGBL\|LRPA}}=.FALSE.).
	## N.B.: beware one first has to have done a		## N.B.: beware one first has to have done a
	## calculation with ALGO=Exact and LOPTICS=.TRUE.		## calculation with {{TAGBL\|ALGO}}=Exact and {{TAGBL\|LOPTICS}}=.TRUE.
	## and a reasonable number of virtual states (see above)		## and a reasonable number of virtual states (see above)
	ALGO = GW0 ; LSPECTRAL = .TRUE. ; NOMEGA = 50		{{TAGBL\|ALGO}} = GW0 ; {{TAGBL\|LSPECTRAL}} = .TRUE. ; {{TAGBL\|NOMEGA}} = 50
	#LRPA = .FALSE.		#{{TAGBL\|LRPA}} = .FALSE.
	## be sure to take the same number of bands as for		## be sure to take the same number of bands as for
	## the LOPTICS=.TRUE. calculation, otherwise the		## the {{TAGBL\|LOPTICS}}=.TRUE. calculation, otherwise the
	## WAVEDER file is not read correctly		## {{TAGBL\|WAVEDER}} file is not read correctly
	NBANDS = 64		{{TAGBL\|NBANDS}} = 64
	##VASP2WANNIER90		##VASP2WANNIER90
	LWANNIER90=.TRUE.		{{TAGBL\|LWANNIER90}}=.TRUE.
	~~</pre>~~

	Use the wannier90.win file given below which contains all instructions needed to generate the		Use the wannier90.win file given below which contains all instructions needed to generate the
Line 219:		Line 216:
	to plot the band structure using gnuplot:		to plot the band structure using gnuplot:
	<code>gnuplot -persist wannier90_band.gnu</code>		<code>gnuplot -persist wannier90_band.gnu</code>

	~~== Used INCAR Tags ==~~
	~~{{TAG\|ALGO}}, {{TAG\|GGA}}, {{TAG\|ISMEAR}}, {{TAG\|LOPTICS}}, {{TAG\|LRPA}}, {{TAG\|LSPECTRAL}}, {{TAG\|LWANNIER90}}, {{TAG\|NBANDS}}, {{TAG\|NEDOS}}, {{TAG\|NOMEGA}}, {{TAG\|SIGMA}}~~

	== Download ==		== Download ==

Karsai at 13:57, 14 March 2017

2017-03-14T13:57:01Z

← Older revision		Revision as of 13:57, 14 March 2017
Line 11:		Line 11:

	*{{TAG\|INCAR}}		*{{TAG\|INCAR}}
	~~<pre>~~
	{{TAGBL\|ISMEAR}} = 0		{{TAGBL\|ISMEAR}} = 0
	{{TAGBL\|SIGMA}} = 0.05		{{TAGBL\|SIGMA}} = 0.05
	{{TAGBL\|GGA}} = PE		{{TAGBL\|GGA}} = PE
	~~</pre>~~

	*{{TAG\|KPOINTS}}		*{{TAG\|KPOINTS}}

← Older revision		Revision as of 13:57, 14 March 2017
Line 11:		Line 11:

	*{{TAG\|INCAR}}		*{{TAG\|INCAR}}
	~~<pre>~~
	{{TAGBL\|ISMEAR}} = 0		{{TAGBL\|ISMEAR}} = 0
	{{TAGBL\|SIGMA}} = 0.05		{{TAGBL\|SIGMA}} = 0.05
	{{TAGBL\|GGA}} = PE		{{TAGBL\|GGA}} = PE
	~~</pre>~~

	*{{TAG\|KPOINTS}}		*{{TAG\|KPOINTS}}