Hartree Fock - Revision history

Giacomo.sesti: /* Calculation and analysis of output */

2023-05-17T10:41:50Z

Calculation and analysis of output

← Older revision		Revision as of 10:41, 17 May 2023
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	In the following, in order to converge the direct gap, we will focus the K point where the direct band is found. Inspecting the ''r_setup'' file, or any other report file it can be recognized that the direct minimum gap is found at the K-point number 7 (M point): this can be seen by searching the DFT "Direct Gap" and looking at the eigenvalues reported for each k point. Note that the zero energy is fixed at the top of the valence band, K point number 14 (H point).		In the following, in order to converge the direct gap, we will focus the K point where the direct band is found. Inspecting the ''r_setup'' file, or any other report file it can be recognized that the direct minimum gap is found at the K-point number 7 (M point): this can be seen by searching the DFT "Direct Gap" and looking at the eigenvalues reported for each k point. Note that the zero energy is fixed at the top of the valence band, K point number 14 (H point).
	So we can restrict the convergence calculations to the occupied and empty bands at point M, by modifying the input file as:		So we can restrict the convergence calculations to the occupied and empty bands at point M, by modifying the input file as follows:

	%[[Variables#QPkrange\|QPkrange]] # [GW] QP generalized Kpoint/Band indices		%[[Variables#QPkrange\|QPkrange]] # [GW] QP generalized Kpoint/Band indices

Giacomo.sesti: /* Calculation and analysis of output */

2023-05-17T10:33:01Z

Calculation and analysis of output

← Older revision		Revision as of 10:33, 17 May 2023
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	# K-point Band Eo Ehf Vxc(DFT) Vnlxc(HF)		# K-point Band Eo Ehf Vxc (DFT) Vnlxc (HF)
	#		#
	1.00000 8.00000 -1.29642 -4.79324 -18.03344 -21.53026		1.00000 8.00000 -1.29642 -4.79324 -18.03344 -21.53026

Giacomo.sesti: /* Calculation and analysis of output */

2023-05-17T10:32:44Z

Calculation and analysis of output

← Older revision		Revision as of 10:32, 17 May 2023
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	# K-point Band Eo Ehf DFT HF		# K-point Band Eo Ehf Vxc(DFT) Vnlxc(HF)
	#		#
	1.00000 8.00000 -1.29642 -4.79324 -18.03344 -21.53026		1.00000 8.00000 -1.29642 -4.79324 -18.03344 -21.53026
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	........		........

	Looking at the definition of the HF energy, the third column is the DFT energy (KS eigenvalue), Ehf is the HF energy, and column 4 and 5 report the different contribution to be subtracted Vx (DFT) and added Σx (HF) to the unperturbed DFT eigenvalue. From these data we can calculate the HF gap: you can recognize that the direct gap is found at k-point number 7, being 4.29 eV at DFT level and 11.95 eV in HF approximation. This information can be also easily found in the		Looking at the definition of the HF energy, the third column is the DFT energy (KS eigenvalue), Ehf is the HF energy, and column 4 and 5 report the different contribution to be subtracted Vx (DFT) and added Vnlxc (HF that is Σx) to the unperturbed DFT eigenvalue. From these data we can calculate the HF gap: you can recognize that the direct gap is found at k-point number 7, being 4.29 eV at DFT level and 11.95 eV in HF approximation. This information can be also easily found in the
	report file ''r-3D_HF_and_locXC'' searching for Direct Gaps:		report file ''r-3D_HF_and_locXC'' searching for Direct Gaps:

Maurizia at 17:14, 3 April 2022

2022-04-03T17:14:34Z

← Older revision		Revision as of 17:14, 3 April 2022
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	$ cp hf.in hf_10Ry.in		$ cp hf.in hf_10Ry.in
	$ yambo -F hf_10Ry.in -J 3D		$ yambo -F hf_10Ry.in -J 3D
	$ cp hf.in hf_20Ry.in ''and edit file, changing EXXRLvcs to ~~20Ry~~''		$ cp hf.in hf_20Ry.in ''and edit file, changing EXXRLvcs to 20 Ry''
	$ yambo -F hf_20Ry.in -J 3D		$ yambo -F hf_20Ry.in -J 3D
	.....		.....

Maurizia at 17:09, 3 April 2022

2022-04-03T17:09:46Z

← Older revision		Revision as of 17:09, 3 April 2022
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	or simply by typing:		or simply by typing:

	$ grep "~~Direct~~ Gap" r-3D_HF_and_locXC		$ grep "irect Gap" r-3D_HF_and_locXC

	and the gap value before and after the HF correction is shown:		and the gap value before and after the HF correction is shown:
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	[Hartree-Fock] Direct Gap : 11.94549 [eV]		[Hartree-Fock] Direct Gap : 11.94549 [eV]
	[Hartree-Fock] Direct Gap localized at k-point : 7		[Hartree-Fock] Direct Gap localized at k-point : 7
			[Hartree-Fock] Indirect Gap : 11.28767 [eV]
			[Hartree-Fock] Indirect Gap between kpts : 14 7

	In the report file, the first value indicates the ~~minimum~~ gap while the second one is the ~~maximum~~ energy gap between the same bands.
			In the report file, the first value indicates the maximum (direct) gap while the second one is the minimum (indirect) energy gap between the same bands.

	In the following, in order to converge the direct gap, we will focus the K point where the direct band is found. Inspecting the ''r_setup'' file, or any other report file it can be recognized that the direct minimum gap is found at the K-point number 7 (M point): this can be seen by searching the DFT "Direct Gap" and looking at the eigenvalues reported for each k point. Note that the zero energy is fixed at the top of the valence band, K point number 14 (H point).		In the following, in order to converge the direct gap, we will focus the K point where the direct band is found. Inspecting the ''r_setup'' file, or any other report file it can be recognized that the direct minimum gap is found at the K-point number 7 (M point): this can be seen by searching the DFT "Direct Gap" and looking at the eigenvalues reported for each k point. Note that the zero energy is fixed at the top of the valence band, K point number 14 (H point).

Yambowikiadmin at 11:30, 9 April 2021

2021-04-09T11:30:56Z

← Older revision		Revision as of 11:30, 9 April 2021
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	# Redo the steps explained in this section.		# Redo the steps explained in this section.

	For now, however, you can skip this convergence test and continue the tutorial at		For now, however, you can skip this convergence test and continue the main tutorial (click back on your browser).
	~~[[How to obtain the quasi-particle band structure of a bulk material: h-BN\|How to obtain the quasiparticle band structure of a bulk material]]~~

	~~<br>~~
	~~{\| style="width:100%" border="1"~~
	~~\|style="width:15%; text-align:left"\|Prev: [[How_to_obtain_the_quasi-particle_band_structure_of_a_bulk_material:_h-BN\|GW]]~~
	~~\|style="width:50%; text-align:center"\|Now: [[Tutorials\|Tutorials Home]] --> [[How_to_obtain_the_quasi-particle_band_structure_of_a_bulk_material:_h-BN\|GW]] --> [[Hartree_Fock]]~~
	~~\|style="width:35%; text-align:right"\|Next: Back to [[How_to_obtain_the_quasi-particle_band_structure_of_a_bulk_material:_h-BN\|GW]]~~
	\|-
	\|}

	[[Category:Modules]]		[[Category:Modules]]

Fulvio: /* Calculation and analysis of output */

2021-04-07T10:37:08Z

Calculation and analysis of output

← Older revision		Revision as of 10:37, 7 April 2021
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	You can use the ''grep'' command to extract these data from the output e.g by typing.		You can use the ''grep'' command to extract these data from the output e.g by typing.

	grep 8~~.000~~ o-3D.hf_*		grep "^ 7 8" o-3D.hf_*
	and		and
	grep 9~~.000~~ o-3D.hf_*		grep "^ 7 9" o-3D.hf_*

	and looking at the column corresponding to Ehf value (column 4).		and looking at the column corresponding to Ehf value (column 4).

Maurizia: /* Calculation and analysis of output */

2021-04-06T07:09:26Z

Calculation and analysis of output

← Older revision		Revision as of 07:09, 6 April 2021
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	Before the HF computation:		Before the HF computation:

	~~States summary : Full Metallic Empty~~		[X] Direct Gap : 4.289853 [eV]
	~~0001~~-~~0008~~ ~~0009-0100~~		[X] Direct Gap localized at k-point : 7
	~~Indirect Gaps~~ [ev]: 3.877976 ~~7.279063~~		[X] Indirect Gap : 3.877976 [eV]
	~~Direct Gaps~~ [ev]: ~~4.28985~~ ~~11.35417~~		[X] Indirect Gap between k-points : 14 7


	... after the HF computation:		... after the HF computation:
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	=============================		=============================

	~~States summary~~ : ~~Full Metallic Empty~~		[Hartree-Fock] Direct Gap : 11.94549 [eV]
	~~0001~~-~~0008 0009~~-~~0100~~		[Hartree-Fock] Direct Gap localized at k-point : 7
	~~Indirect Gaps~~ [ev]: 11.~~28776 16.09201~~		[Hartree-Fock] Indirect Gap : 11.28767 [eV]
	~~Direct Gaps~~ [ev]: ~~11.94547~~ ~~21.59526~~		[Hartree-Fock] Indirect Gap between k-points : 14 7


	or simply by typing:		or simply by typing:

	$ grep "Direct ~~Gaps~~" r-3D_HF_and_locXC		$ grep "Direct Gap" r-3D_HF_and_locXC

	and the gap value before and after the HF correction is shown:		and the gap value before and after the HF correction is shown:
	~~Direct Gaps~~ [ev]: 4.~~28985~~ 11.~~35417~~		[X] Direct Gap : 4.289853 [eV]
	~~Direct Gaps~~ [ev]: ~~11.94547 21.59526~~		[X] Direct Gap localized at k-point : 7
			[Hartree-Fock] Direct Gap : 11.94549 [eV]
			[Hartree-Fock] Direct Gap localized at k-point : 7

	In the report file, the first value indicates the minimum gap while the second one is the maximum energy gap between the same bands.		In the report file, the first value indicates the minimum gap while the second one is the maximum energy gap between the same bands.

Maurizia: /* Input file generation */

2021-04-06T06:56:41Z

Input file generation

← Older revision		Revision as of 06:56, 6 April 2021
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	== Input file generation ==		== Input file generation ==

	Let's start by building up an input file for a HF calculation. From <code>yambo -H</code> you should understand that the correct option is <code>yambo -x</code>:		Let's start by building up an input file for a HF calculation. From <code>yambo -h</code> you should understand that the correct option is <code>yambo -x</code>:

	$ cd YAMBO_TUTORIALS/hBN/YAMBO		$ cd YAMBO_TUTORIALS/hBN/YAMBO

Daniele: /* Calculation and analysis of output */

2020-01-20T10:01:13Z

Calculation and analysis of output

← Older revision		Revision as of 10:01, 20 January 2020
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	0001-0008 0009-0100		0001-0008 0009-0100
	Indirect Gaps [ev]: 3.877976 7.279063		Indirect Gaps [ev]: 3.877976 7.279063
	Direct Gaps [ev]: 4.28985 11.35417		Direct Gaps [ev]: 4.28985 11.35417

	... after the HF computation:		... after the HF computation: