Bandstructure and CRPA of SrVO3 - Revision history

Ftran at 15:08, 8 April 2022

2022-04-08T15:08:25Z

← Older revision		Revision as of 15:08, 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 19:47, 7 April 2022

2022-04-07T19:47:15Z

← Older revision		Revision as of 19:47, 7 April 2022
Line 134:		Line 134:
	== 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 19:41, 7 April 2022

2022-04-07T19:41:29Z

← Older revision		Revision as of 19:41, 7 April 2022
Line 134:		Line 134:
	== 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}}

Kaltakm at 12:42, 9 July 2018

2018-07-09T12:42:40Z

@@ Line 262: / Line 262: @@
   ./plotbands.sh
 :'''N.B.:''' Mind that this approach works only for DFT wavefunctions, like PBE or LDA.
 {{Template:gw}}

Kaltakm at 11:05, 9 July 2018

2018-07-09T11:05:14Z

← Older revision		Revision as of 11:05, 9 July 2018
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	cp {{TAGBL\|WAVECAR}} WAVECAR.HSE		cp {{TAGBL\|WAVECAR}} WAVECAR.HSE

	== Post-processing: Density of states and ~~Band structure~~ for PBE, GW and HSE ==		== Post-processing: Density of states and Bandstructure for PBE, GW and HSE ==

	=== Density of States ===		=== Density of States ===
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	This requires gnuplot to be installed.		This requires gnuplot to be installed.

	=== ~~Band structure~~ with <tt>wannier90</tt>===		=== Bandstructure with <tt>wannier90</tt>===
	The ~~band structure~~ 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)
	{{TAGBL\|SYSTEM}} = SrVO3 # system name		{{TAGBL\|SYSTEM}} = SrVO3 # system name
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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).

	=== Alternative way to calculate the PBE ~~band structure~~ ===		=== Alternative way to calculate the PBE bandstructure ===
	VASP allows to interpolate the PBE ~~band structure~~ from the PBE charge density		VASP allows to interpolate the PBE bandstructure from the PBE charge density
	cp CHGCAR.DIAG CHGCAR		cp CHGCAR.DIAG CHGCAR
	cp WAVECAR.DIAG WAVECAR		cp WAVECAR.DIAG WAVECAR
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	0.50000000 0.50000000 0.00000000 !M		0.50000000 0.50000000 0.00000000 !M
	0.00000000 0.00000000 0.00000000 !G		0.00000000 0.00000000 0.00000000 !G
	The following {{TAGBL\|INCAR}} file tells VASP to interpolate the ~~band structure~~:		The following {{TAGBL\|INCAR}} file tells VASP to interpolate the bandstructure:
	*{{TAG\|INCAR}} (see INCAR.BSTR)		*{{TAG\|INCAR}} (see INCAR.BSTR)
	{{TAGBL\|SYSTEM}} = SrVO3 # system name		{{TAGBL\|SYSTEM}} = SrVO3 # system name
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	{{TAGBL\|EMIN}} = -20 ; {{TAGBL\|EMAX}} = 20 # smallest/largest energy included in calculation		{{TAGBL\|EMIN}} = -20 ; {{TAGBL\|EMAX}} = 20 # smallest/largest energy included in calculation
	{{TAGBL\|NEDOS}} = 1000 # sampling points for DOS		{{TAGBL\|NEDOS}} = 1000 # sampling points for DOS
	This PBE ~~band structure~~ and the Wannier-interpolated structures of the PBE, HSE and GW calculation can be compared via		This PBE bandstructure and the Wannier-interpolated structures of the PBE, HSE and GW calculation can be compared via
	./plotbands.sh		./plotbands.sh
	:'''N.B.:''' Mind that this approach works only for DFT wavefunctions, like PBE or LDA.		:'''N.B.:''' Mind that this approach works only for DFT wavefunctions, like PBE or LDA.

Kaltakm at 11:02, 9 July 2018

2018-07-09T11:02:11Z

Show changes

Kaltakm: /* Post-processing: Density of states and Band structure for PBE, GW and HSE */

2018-07-09T10:57:46Z

Post-processing: Density of states and Band structure for PBE, GW and HSE

← Older revision		Revision as of 10:57, 9 July 2018
Line 344:		Line 344:
	This PBE band structure and the Wannier-interpolated structures of the PBE, HSE and GW calculation can be compared via		This PBE band structure and the Wannier-interpolated structures of the PBE, HSE and GW calculation can be compared via
	./plotbands.sh		./plotbands.sh
			:'''N.B.:''' Mind that this approach works only for DFT wavefunctions, like PBE or LDA.

	{{Template:gw}}		{{Template:gw}}

Kaltakm: /* A comparison to the HSE hybrid functional */

2018-07-09T10:53:17Z

A comparison to the HSE hybrid functional

← Older revision		Revision as of 10:53, 9 July 2018
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	./plotchi		./plotchi

	== ~~A comparison to the~~ 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 selfconsistent calculation, we will recalculate the one-electron energies and DOS ({{TAG\|ALGO}}=Eigenval) using the HSE functional with DFT orbitals as input

Kaltakm: /* The dielectric function */

2018-07-09T10:50:46Z

The dielectric function

← Older revision		Revision as of 10:50, 9 July 2018
Line 91:		Line 91:
	=== The dielectric function ===		=== The dielectric function ===

	~~The~~ frequency dependent dielectric function in the independent-particle (IP) picture ~~is written~~ to the {{FILE\|OUTCAR}} and {{FILE\|vasprun.xml}} files.		As a bonus, VASP determines the frequency dependent dielectric function in the independent-particle (IP) picture and writes the result to the {{FILE\|OUTCAR}} and {{FILE\|vasprun.xml}} files.
	In the {{FILE\|OUTCAR}} you should search for		In the {{FILE\|OUTCAR}} you should search for

Kaltakm: /* GW Step */

2018-07-09T10:44:03Z

GW Step

← Older revision		Revision as of 10:44, 9 July 2018
Line 131:		Line 131:

	./plotchi		./plotchi


	== A comparison to the HSE hybrid functional ==		== A comparison to the HSE hybrid functional ==