Bandgap of Si in GW - Revision history

Kaltakm: /* Step 1: a DFT groundstate calculation */

2024-06-11T11:10:56Z

Step 1: a DFT groundstate calculation

← Older revision		Revision as of 11:10, 11 June 2024
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	To do GW calculations we have to follow a 3-step procedure.		To do GW calculations we have to follow a 3-step procedure.

	== Step 1: a DFT groundstate calculation ==		== Step 1: DFT groundstate calculation ==
	Everything starts with a standard DFT groundstate calculation (in this case PBE).		Everything starts with a standard DFT groundstate calculation (in this case PBE).

2019-11-14T08:43:29Z

Download

← Older revision		Revision as of 08:43, 14 November 2019
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	== Download ==		== Download ==
	[~~http~~:~~//www.vasp.at/vasp-workshop/examples/Si_GW_gap~~.tgz Si_GW_gap.tgz]		[[Media:Si GW gap.tgz\| Si_GW_gap.tgz]]

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

2019-06-22T23:19:25Z

← Older revision		Revision as of 23:19, 22 June 2019
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	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/Si_GW_gap.tgz Si_GW_gap.tgz]		[http://www.vasp.at/vasp-workshop/examples/Si_GW_gap.tgz Si_GW_gap.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]]

2019-06-11T11:04:16Z

Task

← Older revision		Revision as of 11:04, 11 June 2019
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	Calculation of the bandgap of Si using various flavours of GW.		Calculation of the bandgap of Si using various flavours of GW.
	----		----
	'''Mind''': before you start doing GW calculations it might be beneficial to have a look at the examples on the [[~~VASP_example_calculations#Optical_properties_and_dielectric_response~~\|description of dielectric properties]].		'''Mind''': before you start doing GW calculations it might be beneficial to have a look at the examples on the [[Dielectric_properties_of_Si\|description of dielectric properties]].
	----		----
	To do GW calculations we have to follow a 3-step procedure.		To do GW calculations we have to follow a 3-step procedure.

2019-06-07T13:16:57Z

2018-07-03T10:20:15Z

Step 2: obtain DFT virtual orbitals

← Older revision		Revision as of 10:20, 3 July 2018
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	For instance		For instance

	cp WAVECAR WAVECAR.~~LOPTICS~~		cp WAVECAR WAVECAR.DIAG
	cp WAVEDER WAVEDER.~~LOPTICS~~		cp WAVEDER WAVEDER.DIAG

	== Step 3: the actual GW calculation ==		== Step 3: the actual GW calculation ==

2017-08-10T11:06:45Z

← Older revision		Revision as of 11:06, 10 August 2017
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	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/Si_GW_gap.tgz Si_GW_gap.tgz]		[http://www.vasp.at/vasp-workshop/examples/Si_GW_gap.tgz Si_GW_gap.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]]

2017-07-04T11:16:47Z

Download

← Older revision		Revision as of 11:16, 4 July 2017
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	[http://www.vasp.at/vasp-workshop/examples/Si_GW_gap.tgz Si_GW_gap.tgz]		[http://www.vasp.at/vasp-workshop/examples/Si_GW_gap.tgz Si_GW_gap.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]]

2017-05-26T12:47:53Z

Step 1: a DFT groundstate calculation

← Older revision		Revision as of 12:47, 26 May 2017
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	0.25 0.25 0.25		0.25 0.25 0.25
	</pre>		</pre>

	~~[[File:Fig dielectric properties SiC 1.png\|300px]]~~

	== Step 2: obtain DFT virtual orbitals ==		== Step 2: obtain DFT virtual orbitals ==

2017-05-26T12:46:47Z

Step 2: obtain DFT virtual orbitals

← Older revision		Revision as of 12:46, 26 May 2017
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	== Step 2: obtain DFT virtual orbitals ==		== Step 2: obtain DFT virtual orbitals ==
	To obtain a {{FILE\|WAVECAR}} file with a reasonable number of virtual orbitals (50-100 per atom)		To obtain a {{FILE\|WAVECAR}} file with a reasonable number of virtual orbitals (50-100 per atom)
	we need to restart from the previous groundstate calculation with {{TAG\|ALGO}}=Exact, and manually set the		we need to restart from the previous groundstate calculation with {{TAG\|ALGO}}=''Exact'', and manually set the
	number of bands by means of the {{TAG\|NBANDS}}-tag.		number of bands by means of the {{TAG\|NBANDS}}-tag.
	To obtain the corresponding {{FILE\|WAVEDER}} file we additionally specify {{TAG\|LOPTICS}}=.TRUE.		To obtain the corresponding {{FILE\|WAVEDER}} file we additionally specify {{TAG\|LOPTICS}}=''.TRUE.''.

	*{{TAG\|INCAR}} (see INCAR.DIAG)		*{{TAG\|INCAR}} (see INCAR.DIAG)

← Older revision		Revision as of 12:46, 26 May 2017
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	== Step 2: obtain DFT virtual orbitals ==		== Step 2: obtain DFT virtual orbitals ==
	To obtain a {{FILE\|WAVECAR}} file with a reasonable number of virtual orbitals (50-100 per atom)		To obtain a {{FILE\|WAVECAR}} file with a reasonable number of virtual orbitals (50-100 per atom)
	we need to restart from the previous groundstate calculation with {{TAG\|ALGO}}=Exact, and manually set the		we need to restart from the previous groundstate calculation with {{TAG\|ALGO}}=''Exact'', and manually set the
	number of bands by means of the {{TAG\|NBANDS}}-tag.		number of bands by means of the {{TAG\|NBANDS}}-tag.
	To obtain the corresponding {{FILE\|WAVEDER}} file we additionally specify {{TAG\|LOPTICS}}=.TRUE.		To obtain the corresponding {{FILE\|WAVEDER}} file we additionally specify {{TAG\|LOPTICS}}=''.TRUE.''.

	*{{TAG\|INCAR}} (see INCAR.DIAG)		*{{TAG\|INCAR}} (see INCAR.DIAG)