How to choose the input parameters - Revision history

Nicolaspallanzani: /* Links */

2025-05-21T14:13:03Z

Links

← Older revision		Revision as of 14:13, 21 May 2025
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	==Links==		==Links==
	* Go to [[Calculating optical spectra including excitonic effects: a step-by-step guide]] module		* Go to [[Calculating optical spectra including excitonic effects: a step-by-step guide]] module
			* Back to [[Modena 2025]]
	* Back to [[Rome 2023#Tutorials]]		* Back to [[Rome 2023#Tutorials]]
	* Back to [[BSE hBN Yambo Virtual 2021 version\|BSE tutorial sections]]		* Back to [[BSE hBN Yambo Virtual 2021 version\|BSE tutorial sections]]

Fulvio: /* Convergence with the k-point mesh */

2023-05-21T14:37:03Z

Convergence with the k-point mesh

← Older revision		Revision as of 14:37, 21 May 2023
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	If you correctly followed the above procedure you should have a file with the optical absorption spectrum for each mesh, e.g. <code>o-3D_993.eps_q1_haydock_bse</code>.		If you correctly followed the above procedure you should have a file with the optical absorption spectrum for each mesh, e.g. <code>o-3D_993.eps_q1_haydock_bse</code>.
	To see the effect of k-points plot those files with <code>gnuplot</code> (remember to include the 6x6x2 calculation which should still be inside <code>hBN/YAMBO</code>):		To see the effect of k-points plot those files with <code>gnuplot</code> (remember to include the 6x6x2 calculation which should still be inside <code>hBN/YAMBO</code>, if the parameters don't match you simply rerun it here by creating a <code>6x6x2</code> directory and copying the SAVE there):
	> gnuplot		> gnuplot
	plot '18x18x6/o-3D_18186.eps_q1_haydock_bse' w l t '18x18x6, '15x15x5/o-3D_15155.eps_q1_haydock_bse' w l t '15x15x5','12x12x4/o-3D_12124.eps_q1_haydock_bse' w l t '12x12x4,		plot '18x18x6/o-3D_18186.eps_q1_haydock_bse' w l t '18x18x6, '15x15x5/o-3D_15155.eps_q1_haydock_bse' w l t '15x15x5','12x12x4/o-3D_12124.eps_q1_haydock_bse' w l t '12x12x4,

Fulvio: /* Links */

2023-05-19T17:00:36Z

Links

← Older revision		Revision as of 17:00, 19 May 2023
Line 260:		Line 260:
	==Links==		==Links==
	* Go to [[Calculating optical spectra including excitonic effects: a step-by-step guide]] module		* Go to [[Calculating optical spectra including excitonic effects: a step-by-step guide]] module
			* Back to [[Rome 2023#Tutorials]]
	* Back to [[BSE hBN Yambo Virtual 2021 version\|BSE tutorial sections]]		* Back to [[BSE hBN Yambo Virtual 2021 version\|BSE tutorial sections]]
	* Back to [[ICTP 2022]]		* Back to [[ICTP 2022]]

Davide: /* Links */

2022-04-06T10:16:18Z

Links

← Older revision		Revision as of 10:16, 6 April 2022
Line 261:		Line 261:
	* Go to [[Calculating optical spectra including excitonic effects: a step-by-step guide]] module		* Go to [[Calculating optical spectra including excitonic effects: a step-by-step guide]] module
	* Back to [[BSE hBN Yambo Virtual 2021 version\|BSE tutorial sections]]		* Back to [[BSE hBN Yambo Virtual 2021 version\|BSE tutorial sections]]
			* Back to [[ICTP 2022]]
	* Back to [[CECAM VIRTUAL 2021]]		* Back to [[CECAM VIRTUAL 2021]]
	* [[Modules\|Back to technical modules menu]]		* [[Modules\|Back to technical modules menu]]

Fulvio: /* Convergence with the BS bands */

2021-04-14T16:25:31Z

Convergence with the BS bands

← Older revision		Revision as of 16:25, 14 April 2021
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	plot 'o-3D_4Ry_GBlk.eps_q1_diago_bse' w l t '6-10 Bands','o-3D_6-9_BND.eps_q1_diago_bse' w l t '6-9 Bands', 'o-3D_7-9_BND.eps_q1_diago_bse' w l t '7-9 Bands', 'o-3D_8-9_BND.eps_q1_diago_bse' w l t '8-9 Bands'		plot 'o-3D_4Ry_GBlk.eps_q1_diago_bse' w l t '6-10 Bands','o-3D_6-9_BND.eps_q1_diago_bse' w l t '6-9 Bands', 'o-3D_7-9_BND.eps_q1_diago_bse' w l t '7-9 Bands', 'o-3D_8-9_BND.eps_q1_diago_bse' w l t '8-9 Bands'

	[[File:03 band convergence.png\|500px\|left\|Band convergence]] [[File:03 band convergence2.png\|500px\|center\|Band convergence 2]]		[[File:03 band convergence 1.png\|500px\|left\|Band convergence]] [[File:03 band convergence2.png\|500px\|center\|Band convergence 2]]

	The plots show that we need to include valence bands from at least 6-7 (those bands are degenerate at several high symmetry points of the Brillouin zone) and conduction at least up to band 10.		The plots show that we need to include valence bands from at least 6-7 (those bands are degenerate at several high symmetry points of the Brillouin zone) and conduction at least up to band 10.

Fulvio: Changed band convergence figures

2021-04-14T16:23:42Z

Changed band convergence figures

← Older revision		Revision as of 16:23, 14 April 2021
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	plot 'o-3D_4Ry_GBlk.eps_q1_diago_bse' w l t '6-10 Bands','o-3D_6-9_BND.eps_q1_diago_bse' w l t '6-9 Bands', 'o-3D_7-9_BND.eps_q1_diago_bse' w l t '7-9 Bands', 'o-3D_8-9_BND.eps_q1_diago_bse' w l t '8-9 Bands'		plot 'o-3D_4Ry_GBlk.eps_q1_diago_bse' w l t '6-10 Bands','o-3D_6-9_BND.eps_q1_diago_bse' w l t '6-9 Bands', 'o-3D_7-9_BND.eps_q1_diago_bse' w l t '7-9 Bands', 'o-3D_8-9_BND.eps_q1_diago_bse' w l t '8-9 Bands'

	[[File:03 ~~bse conv Bnds~~.png\|500px\|left\|convergence ~~with Bnds~~]] [[File:~~Band convergence 2 updated~~.png\|500px\|center\|~~Yambo tutorial image~~]]		[[File:03 band convergence.png\|500px\|left\|Band convergence]] [[File:03 band convergence2.png\|500px\|center\|Band convergence 2]]

	The plots show that we need to include valence bands from at least 6-7 (those bands are degenerate at several high symmetry points of the Brillouin zone) and conduction at least up to band 10.		The plots show that we need to include valence bands from at least 6-7 (those bands are degenerate at several high symmetry points of the Brillouin zone) and conduction at least up to band 10.

Fulvio: /* Convergence with the BS bands */

2021-04-14T16:15:10Z

Convergence with the BS bands

← Older revision		Revision as of 16:15, 14 April 2021
Line 160:		Line 160:
	plot 'o-3D_4Ry_GBlk.eps_q1_diago_bse' w l t '6-10 Bands','o-3D_6-9_BND.eps_q1_diago_bse' w l t '6-9 Bands', 'o-3D_7-9_BND.eps_q1_diago_bse' w l t '7-9 Bands', 'o-3D_8-9_BND.eps_q1_diago_bse' w l t '8-9 Bands'		plot 'o-3D_4Ry_GBlk.eps_q1_diago_bse' w l t '6-10 Bands','o-3D_6-9_BND.eps_q1_diago_bse' w l t '6-9 Bands', 'o-3D_7-9_BND.eps_q1_diago_bse' w l t '7-9 Bands', 'o-3D_8-9_BND.eps_q1_diago_bse' w l t '8-9 Bands'

	[[File:03 bse conv Bnds.png\|500px\|left\|convergence with Bnds]] [[File:03 Band convergence 2 updated.png\|500px\|center\|Yambo tutorial image]]		[[File:03 bse conv Bnds.png\|500px\|left\|convergence with Bnds]] [[File:Band convergence 2 updated.png\|500px\|center\|Yambo tutorial image]]

	The plots show that we need to include valence bands from at least 6-7 (those bands are degenerate at several high symmetry points of the Brillouin zone) and conduction at least up to band 10.		The plots show that we need to include valence bands from at least 6-7 (those bands are degenerate at several high symmetry points of the Brillouin zone) and conduction at least up to band 10.

Fulvio: /* Convergence with the BS bands */

2021-04-14T16:14:34Z

Convergence with the BS bands

← Older revision		Revision as of 16:14, 14 April 2021
Line 160:		Line 160:
	plot 'o-3D_4Ry_GBlk.eps_q1_diago_bse' w l t '6-10 Bands','o-3D_6-9_BND.eps_q1_diago_bse' w l t '6-9 Bands', 'o-3D_7-9_BND.eps_q1_diago_bse' w l t '7-9 Bands', 'o-3D_8-9_BND.eps_q1_diago_bse' w l t '8-9 Bands'		plot 'o-3D_4Ry_GBlk.eps_q1_diago_bse' w l t '6-10 Bands','o-3D_6-9_BND.eps_q1_diago_bse' w l t '6-9 Bands', 'o-3D_7-9_BND.eps_q1_diago_bse' w l t '7-9 Bands', 'o-3D_8-9_BND.eps_q1_diago_bse' w l t '8-9 Bands'

	[[File:03 bse conv Bnds.png\|500px\|left\|convergence with Bnds]] [[File:03 Band convergence 2 updated.png\|500px\|center\|~~convergence with Bnds~~]]		[[File:03 bse conv Bnds.png\|500px\|left\|convergence with Bnds]] [[File:03 Band convergence 2 updated.png\|500px\|center\|Yambo tutorial image]]

	The plots show that we need to include valence bands from at least 6-7 (those bands are degenerate at several high symmetry points of the Brillouin zone) and conduction at least up to band 10.		The plots show that we need to include valence bands from at least 6-7 (those bands are degenerate at several high symmetry points of the Brillouin zone) and conduction at least up to band 10.

Fulvio: Change one figure of band convergence

2021-04-14T16:13:55Z

Change one figure of band convergence

← Older revision		Revision as of 16:13, 14 April 2021
Line 160:		Line 160:
	plot 'o-3D_4Ry_GBlk.eps_q1_diago_bse' w l t '6-10 Bands','o-3D_6-9_BND.eps_q1_diago_bse' w l t '6-9 Bands', 'o-3D_7-9_BND.eps_q1_diago_bse' w l t '7-9 Bands', 'o-3D_8-9_BND.eps_q1_diago_bse' w l t '8-9 Bands'		plot 'o-3D_4Ry_GBlk.eps_q1_diago_bse' w l t '6-10 Bands','o-3D_6-9_BND.eps_q1_diago_bse' w l t '6-9 Bands', 'o-3D_7-9_BND.eps_q1_diago_bse' w l t '7-9 Bands', 'o-3D_8-9_BND.eps_q1_diago_bse' w l t '8-9 Bands'

	[[File:03 bse conv Bnds.png\|500px\|left\|convergence with Bnds]] [[File:03 ~~bse conv Bnds2~~.png\|500px\|center\|convergence with Bnds]]		[[File:03 bse conv Bnds.png\|500px\|left\|convergence with Bnds]] [[File:03 Band convergence 2 updated.png\|500px\|center\|convergence with Bnds]]

	The plots show that we need to include valence bands from at least 6-7 (those bands are degenerate at several high symmetry points of the Brillouin zone) and conduction at least up to band 10.		The plots show that we need to include valence bands from at least 6-7 (those bands are degenerate at several high symmetry points of the Brillouin zone) and conduction at least up to band 10.

Myrta at 15:30, 1 April 2021

2021-04-01T15:30:43Z

← Older revision		Revision as of 15:30, 1 April 2021
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	==Before starting==		==Before starting==

	* Have completed (or be familiar with ~~their~~ content of) the following tutorials:		Have completed (or be familiar with the content of) the following tutorials:
	- [[First steps: a walk through from DFT to optical properties]]		* [[First steps: a walk through from DFT to optical properties]]
	- [[Calculating optical spectra including excitonic effects: a step-by-step guide]]		* [[Calculating optical spectra including excitonic effects: a step-by-step guide]]

	==Background==		==Background==