Solution LAB3 graphene - Revision history

Daniele Varsano: /* Step 4 */

2021-04-01T15:24:23Z

Step 4

← Older revision		Revision as of 15:24, 1 April 2021
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	==Step 4 ==		==Step 4 ==

	*Calculate the electronic structure with a fine mesh of k-points		*Calculate the electronic structure with a fine mesh of k-points (at least 48x48x1 better larger)
	*Use projwfc.x to project onto the s and p orbitals. (Note the file containing the p projections show the x,y,z component in 3 columns)		*Use projwfc.x to project onto the s and p orbitals. (Note the file containing the p projections show the x,y,z component in 3 columns)

2021-04-01T15:16:56Z

← Older revision		Revision as of 15:16, 1 April 2021
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	*Finally we can post-process the result using bands.x		*Finally we can post-process the result using bands.x

			==Step 4 ==

			*Calculate the electronic structure with a fine mesh of k-points
			*Use projwfc.x to project onto the s and p orbitals. (Note the file containing the p projections show the x,y,z component in 3 columns)

2021-04-01T14:48:54Z

Step 3

← Older revision		Revision as of 14:48, 1 April 2021
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	0.0 0.0 0.0 20		0.0 0.0 0.0 20

	*~~Post processing~~ using bands.x		*Finally we can post-process the result using bands.x

2021-04-01T14:41:19Z

Step 3

← Older revision		Revision as of 14:41, 1 April 2021
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	Notice that the k points showed in xcrysden are in crystal_b unit.		Notice that the k points showed in xcrysden are in crystal_b unit.

			*Perform a "bands" calculation using pw.x assigning the path e.g:

			K_POINTS {crystal_b}
			4
			0.0 0.0 0.0 20
			0.0 0.5 0.0 20
			0.33333333 0.333333333 0. 20
			0.0 0.0 0.0 20

			*Post processing using bands.x

2021-04-01T14:39:42Z

Step 3

← Older revision		Revision as of 14:39, 1 April 2021
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	[[File:kpath.png\|200px\|Xcrysden K-path selection]]		[[File:kpath.png\|200px\|Xcrysden K-path selection]]

			Notice that the k points showed in xcrysden are in crystal_b unit.

2021-04-01T14:38:59Z

Step 3

← Older revision		Revision as of 14:38, 1 April 2021
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	Tools->K-path selection:		Tools->K-path selection:

	[[File:kpath.png\|200px\|Xcrysden K-path selection]]		[[File:kpath.png\|200px\|Xcrysden K-path selection]]

2021-04-01T14:38:45Z

Step 3

← Older revision		Revision as of 14:38, 1 April 2021
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	*Let's consider the path Γ-M-K-Γ		*Let's consider the path Γ-M-K-Γ
			*We can get the high symmetry k-point path using xcrysden:
			xcrysden --pwi scf_graphene.in

			Tools->K-path selection:
			[[File:kpath.png\|200px\|Xcrysden K-path selection]]

2021-04-01T12:01:43Z

Step 3

← Older revision		Revision as of 12:01, 1 April 2021
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	==Step 3 ==		==Step 3 ==
			[[File:gr_bz.jpg\|200px\|thumb\| Graphene Brillouin Zone]]

	*Let's consider the path Γ-M-K-Γ		*Let's consider the path Γ-M-K-Γ

2021-04-01T12:00:48Z

Step 3

2021-04-01T11:58:03Z

Step 3

← Older revision		Revision as of 11:58, 1 April 2021
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	==Step 3 ==		==Step 3 ==

	*Let's consider the path ~~Gamma~~-->M-->K-~~->Gamma~~		*Let's consider the path Γ-M-K-Γ