Bandstructure of SrVO3 in GW - Revision history

Kaltakm: /* Download */

2024-06-12T10:44:05Z

Download

← Older revision		Revision as of 10:44, 12 June 2024
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	== Download ==		== Download ==
	[[Media:SrVO3 GW band.~~tgz~~\| SrVO3_GW_band.~~tgz~~]]		[[Media:SrVO3 GW band.zip\| SrVO3_GW_band.zip]]

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

Kaltakm at 10:10, 12 June 2024

2024-06-12T10:10:33Z

← Older revision		Revision as of 10:10, 12 June 2024
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	== GW Step ==		== GW Step ==
	The actual GW calculation requires a set of one-electron energies and eigenstates. In this case we use the PBE solution obtained from previous step:		The actual GW calculation requires a set of one-electron energies and eigenstates. In this case we use the PBE solution obtained from previous step:
	cp WAVECAR.~~DIAG~~ {{TAGBL\|WAVECAR}}		cp WAVECAR.PBE {{TAGBL\|WAVECAR}}
	cp WAVEDER.~~DIAG~~ {{TAGBL\|WAVEDER}}		cp WAVEDER.PBE {{TAGBL\|WAVEDER}}

	The following {{TAG\|INCAR}} file selects the 'single shot' GW calculation also known as G<sub>0</sub>W<sub>0</sub>:		The following {{TAG\|INCAR}} file selects the 'single shot' GW calculation also known as G<sub>0</sub>W<sub>0</sub>:
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	To illustrate the kind of results one would obtain for SrVO<sub>3</sub> using the [[:Category:Hybrid_functionals\|DFT/Hartree-Fock hybrid functional]] HSE, without actually doing a full self-consistent calculation, we will recalculate the one-electron energies and DOS ({{TAG\|ALGO}}=Eigenval) using the HSE functional with DFT orbitals as input		To illustrate the kind of results one would obtain for SrVO<sub>3</sub> using the [[:Category:Hybrid_functionals\|DFT/Hartree-Fock hybrid functional]] HSE, without actually doing a full self-consistent calculation, we will recalculate the one-electron energies and DOS ({{TAG\|ALGO}}=Eigenval) using the HSE functional with DFT orbitals as input
	cp WAVECAR.~~DIAG~~ {{TAGBL\|WAVECAR}}		cp WAVECAR.PBE {{TAGBL\|WAVECAR}}

	Use the following {{TAG\|INCAR}} file:		Use the following {{TAG\|INCAR}} file:
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	and requires the apropriate {{TAG\|WAVECAR}} file from one of the previous steps. Copy		and requires the apropriate {{TAG\|WAVECAR}} file from one of the previous steps. Copy
	cp WAVECAR.~~DIAG~~ WAVECAR		cp WAVECAR.PBE WAVECAR
	or		or
	cp WAVECAR.GW0 WAVECAR		cp WAVECAR.GW0 WAVECAR
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	First we copy the self-consistent charge density of one of our previous calculations:		First we copy the self-consistent charge density of one of our previous calculations:

	cp CHGCAR.~~DIAG~~ CHGCAR		cp CHGCAR.PBE CHGCAR
	cp WAVECAR.~~DIAG~~ WAVECAR		cp WAVECAR.PBE WAVECAR

	The bandstructure is conventionally plotted along lines of high symmetry in the 1st Brillouin zone.		The bandstructure is conventionally plotted along lines of high symmetry in the 1st Brillouin zone.

Kaltakm: /* Obtain DFT virtual orbitals and long-wave limit */

2024-06-12T10:09:27Z

Obtain DFT virtual orbitals and long-wave limit

← Older revision		Revision as of 10:09, 12 June 2024
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	Use following {{TAG\|INCAR}} file to increase the number of virtual states and to determine the long-wave limit of the polarizability (stored in {{TAG\|WAVEDER}}):		Use following {{TAG\|INCAR}} file to increase the number of virtual states and to determine the long-wave limit of the polarizability (stored in {{TAG\|WAVEDER}}):

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

	{{TAGBL\|SYSTEM}} = SrVO3 # system name		{{TAGBL\|SYSTEM}} = SrVO3 # system name
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	Restart VASP.		Restart VASP.
	At this stage it is a good idea to make a safety copy of the {{TAG\|WAVECAR}} and {{TAG\|WAVEDER}} files since we will repeatedly need them in the calculations that follow:		At this stage it is a good idea to make a safety copy of the {{TAG\|WAVECAR}} and {{TAG\|WAVEDER}} files since we will repeatedly need them in the calculations that follow:
	cp {{TAGBL\|WAVECAR}} WAVECAR.~~DIAG~~		cp {{TAGBL\|WAVECAR}} WAVECAR.PBE
	cp {{TAGBL\|WAVEDER}} WAVEDER.~~DIAG~~		cp {{TAGBL\|WAVEDER}} WAVEDER.PBE
	Also make a backup of the charge density for later:		Also make a backup of the charge density for later:
	cp {{TAGBL\|CHGCAR}} CHGCAR.~~DIAG~~		cp {{TAGBL\|CHGCAR}} CHGCAR.PBE

	=== The dielectric function ===		=== The dielectric function ===

Kaltakm: /* Density of States */

2024-06-12T09:28:45Z

Density of States

← Older revision		Revision as of 09:28, 12 June 2024
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	cp {{TAGBL\|DOSCAR}} DOSCAR.XXX		cp {{TAGBL\|DOSCAR}} DOSCAR.XXX
	where XXX is either PBE, GW0 or HSE. Visualize the projected DOS for the V-t2g, V-eg and O-p states with the scriptfile		where XXX is either PBE, GW0 or HSE. Visualize the projected DOS for the V-t2g, V-eg and O-p states with the scriptfile
	./~~plotdos~~.sh DOSCAR.*		./plotdos_comp.sh DOSCAR.???
	This requires gnuplot to be installed.		This requires gnuplot to be installed.

Kaltakm: /* Bandstructure with wannier90 */

2024-06-12T09:27:01Z

Bandstructure with wannier90

← Older revision		Revision as of 09:27, 12 June 2024
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	{{TAGBL\|LCHARG}} = .FALSE. # do not overwrite CHGCAR		{{TAGBL\|LCHARG}} = .FALSE. # do not overwrite CHGCAR
	{{TAGBL\|LWANNIER90_RUN}} = .TRUE. # run wannier90 in library mode		{{TAGBL\|LWANNIER90_RUN}} = .TRUE. # run wannier90 in library mode

	# As of vasp-6.4.3 define wannier90 interpolation from INCAR as follows:		# As of vasp-6.4.3 define wannier90 interpolation from INCAR as follows:
	# For older versions copy wannier90.win.XXX to wannier90.win and use INCAR.WAN as input for vasp		# For older versions copy wannier90.win.XXX to wannier90.win and use INCAR.WAN as input for vasp

Kaltakm: /* Bandstructure with wannier90 */

2024-06-12T09:26:21Z

Bandstructure with wannier90

← Older revision		Revision as of 09:26, 12 June 2024
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	=== Bandstructure with <tt>wannier90</tt>===		=== Bandstructure with <tt>wannier90</tt>===
	The bandstructure can be calculated via Wannier interpolation using <tt>wannier90</tt> in the library mode		The bandstructure can be calculated via Wannier interpolation using <tt>wannier90</tt> in the library mode
	*{{TAG\|INCAR}} (see INCAR.WAN)		*{{TAG\|INCAR}} (see INCAR.WAN.XXX)
	{{TAGBL\|SYSTEM}} = SrVO3 # system name		{{TAGBL\|SYSTEM}} = SrVO3 # system name
	{{TAGBL\|ISMEAR}} = 0 # Gaussian smearing		{{TAGBL\|ISMEAR}} = 0 # Gaussian smearing
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	{{TAGBL\|LCHARG}} = .FALSE. # do not overwrite CHGCAR		{{TAGBL\|LCHARG}} = .FALSE. # do not overwrite CHGCAR
	{{TAGBL\|LWANNIER90_RUN}} = .TRUE. # run wannier90 in library mode		{{TAGBL\|LWANNIER90_RUN}} = .TRUE. # run wannier90 in library mode
	~~Use the corresponding wannier90~~.~~win~~.~~XXX file~~ as ~~input for <tt>wannier90</tt>~~
	cp wannier90.win.XXX wannier90.win		# As of vasp-6.4.3 define wannier90 interpolation from INCAR as follows:
	~~where XXX~~=~~PBE, GW0 or HSE and looks similar to~~		# For older versions copy wannier90.win.XXX to wannier90.win and use INCAR.WAN as input for vasp
			{{TAGBL\|NUM_WANN}} = 3
			{{TAGBL\|WANNIER90_WIN}} = "

			# use this energy window for t2g states for GW
			dis_win_min = 7.4
			dis_win_max = 9.95

			begin projections
			V:dxy;dxz;dyz
			end projections

			# plot bands
	bands_plot = true		bands_plot = true

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	M 0.50000000 0.50000000 0.00000000 G 0.00000000 0.00000000 0.00000000		M 0.50000000 0.50000000 0.00000000 G 0.00000000 0.00000000 0.00000000
	end kpoint_path		end kpoint_path
			"
	~~# number of wannier states~~
	~~num_wann =~~ 3		{{NB\|mind\|Prior VASP.6.4.3 a proper wannier90.win.XXX file should be used instead.}}
			Use the corresponding INCAR.WAN.XXX file as input for <tt>wannier90</tt>
	~~# number of bloch bands~~		cp INCAR.WAN.XXX INCAR
	~~num_bands= 96~~		where XXX=PBE, GW0 or HSE.

	~~# GW energy window~~ for ~~t2g states~~
	~~dis_win_min = 7~~.4
	~~dis_win_max~~ = 9.95

	~~begin projections~~
	~~V:dxy;dxz;dyz~~
	~~end projections~~

	Use the corresponding WAVECAR.XXX file as input		Use the corresponding WAVECAR.XXX file as input

Ftran at 11:41, 8 April 2022

2022-04-08T11:41:06Z

← Older revision		Revision as of 11:41, 8 April 2022
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	== HSE hybrid functional ==		== HSE hybrid functional ==

	To illustrate the kind of results one would obtain for SrVO<sub>3</sub> using the [[:Category:Hybrid_functionals\|DFT/Hartree-Fock hybrid functional ~~HSE~~]], without actually doing a full self-consistent calculation, we will recalculate the one-electron energies and DOS ({{TAG\|ALGO}}=Eigenval) using the HSE functional with DFT orbitals as input		To illustrate the kind of results one would obtain for SrVO<sub>3</sub> using the [[:Category:Hybrid_functionals\|DFT/Hartree-Fock hybrid functional]] HSE, without actually doing a full self-consistent calculation, we will recalculate the one-electron energies and DOS ({{TAG\|ALGO}}=Eigenval) using the HSE functional with DFT orbitals as input
	cp WAVECAR.DIAG {{TAGBL\|WAVECAR}}		cp WAVECAR.DIAG {{TAGBL\|WAVECAR}}

Ftran at 11:40, 8 April 2022

2022-04-08T11:40:37Z

← Older revision		Revision as of 11:40, 8 April 2022
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	== HSE hybrid functional ==		== HSE hybrid functional ==

	To illustrate the kind of results one would obtain for SrVO<sub>3</sub> using the [[:Category:~~Hybrids#Range-separated hybrid functionals~~\|DFT/Hartree-Fock hybrid functional HSE]], without actually doing a full self-consistent calculation, we will recalculate the one-electron energies and DOS ({{TAG\|ALGO}}=Eigenval) using the HSE functional with DFT orbitals as input		To illustrate the kind of results one would obtain for SrVO<sub>3</sub> using the [[:Category:Hybrid_functionals\|DFT/Hartree-Fock hybrid functional HSE]], without actually doing a full self-consistent calculation, we will recalculate the one-electron energies and DOS ({{TAG\|ALGO}}=Eigenval) using the HSE functional with DFT orbitals as input
	cp WAVECAR.DIAG {{TAGBL\|WAVECAR}}		cp WAVECAR.DIAG {{TAGBL\|WAVECAR}}

Ftran at 19:46, 7 April 2022

2022-04-07T19:46:00Z

← Older revision		Revision as of 19:46, 7 April 2022
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	== HSE hybrid functional ==		== HSE hybrid functional ==

	To illustrate the kind of results one would obtain for SrVO<sub>3</sub> using the [[~~Hartree~~-~~Fock_and_HF/DFT_hybrid_functionals#range_separated~~\|DFT/Hartree-Fock hybrid functional HSE]], without actually doing a full self-consistent calculation, we will recalculate the one-electron energies and DOS ({{TAG\|ALGO}}=Eigenval) using the HSE functional with DFT orbitals as input		To illustrate the kind of results one would obtain for SrVO<sub>3</sub> using the [[:Category:Hybrids#Range-separated hybrid functionals\|DFT/Hartree-Fock hybrid functional HSE]], without actually doing a full self-consistent calculation, we will recalculate the one-electron energies and DOS ({{TAG\|ALGO}}=Eigenval) using the HSE functional with DFT orbitals as input
	cp WAVECAR.DIAG {{TAGBL\|WAVECAR}}		cp WAVECAR.DIAG {{TAGBL\|WAVECAR}}

Ftran at 19:40, 7 April 2022

2022-04-07T19:40:40Z

← Older revision		Revision as of 19:40, 7 April 2022
Line 128:		Line 128:
	== HSE hybrid functional ==		== HSE hybrid functional ==

	To illustrate the kind of results one would obtain for SrVO<sub>3</sub> using the [[Hartree-Fock_and_HF/DFT_hybrid_functionals#range_separated\|DFT/Hartree-Fock hybrid functional HSE]], without actually doing a full ~~selfconsistent~~ calculation, we will recalculate the one-electron energies and DOS ({{TAG\|ALGO}}=Eigenval) using the HSE functional with DFT orbitals as input		To illustrate the kind of results one would obtain for SrVO<sub>3</sub> using the [[Hartree-Fock_and_HF/DFT_hybrid_functionals#range_separated\|DFT/Hartree-Fock hybrid functional HSE]], without actually doing a full self-consistent calculation, we will recalculate the one-electron energies and DOS ({{TAG\|ALGO}}=Eigenval) using the HSE functional with DFT orbitals as input
	cp WAVECAR.DIAG {{TAGBL\|WAVECAR}}		cp WAVECAR.DIAG {{TAGBL\|WAVECAR}}

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	0.00000000 0.00000000 0.00000000 !G		0.00000000 0.00000000 0.00000000 !G

	'''N.B.:''' using these ''k''-points for a ''~~selfconsistent~~'' calculation ({{TAG\|ICHARG}}<10) would be a very bad idea since such and irregular sampling of the 1st Brillouin zone will not yield sensible charge densities.		'''N.B.:''' using these ''k''-points for a ''self-consistent'' calculation ({{TAG\|ICHARG}}<10) would be a very bad idea since such and irregular sampling of the 1st Brillouin zone will not yield sensible charge densities.

	Use the following {{TAGBL\|INCAR}} file:		Use the following {{TAGBL\|INCAR}} file:

← Older revision		Revision as of 10:09, 12 June 2024
Line 76:		Line 76:
	Use following {{TAG\|INCAR}} file to increase the number of virtual states and to determine the long-wave limit of the polarizability (stored in {{TAG\|WAVEDER}}):		Use following {{TAG\|INCAR}} file to increase the number of virtual states and to determine the long-wave limit of the polarizability (stored in {{TAG\|WAVEDER}}):

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

	{{TAGBL\|SYSTEM}} = SrVO3 # system name		{{TAGBL\|SYSTEM}} = SrVO3 # system name
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	Restart VASP.		Restart VASP.
	At this stage it is a good idea to make a safety copy of the {{TAG\|WAVECAR}} and {{TAG\|WAVEDER}} files since we will repeatedly need them in the calculations that follow:		At this stage it is a good idea to make a safety copy of the {{TAG\|WAVECAR}} and {{TAG\|WAVEDER}} files since we will repeatedly need them in the calculations that follow:
	cp {{TAGBL\|WAVECAR}} WAVECAR.~~DIAG~~		cp {{TAGBL\|WAVECAR}} WAVECAR.PBE
	cp {{TAGBL\|WAVEDER}} WAVEDER.~~DIAG~~		cp {{TAGBL\|WAVEDER}} WAVEDER.PBE
	Also make a backup of the charge density for later:		Also make a backup of the charge density for later:
	cp {{TAGBL\|CHGCAR}} CHGCAR.~~DIAG~~		cp {{TAGBL\|CHGCAR}} CHGCAR.PBE

	=== The dielectric function ===		=== The dielectric function ===