STM of graphite - Revision history

Karsai: /* Download */

2019-11-14T14:19:05Z

Download

← Older revision		Revision as of 14:19, 14 November 2019
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	{{Sur_sci}}		{{Sur_sci}}

	~~Back to the [[The_VASP_Manual\|main page]].~~

	[[Category:Examples]]		[[Category:Examples]]

2019-11-14T09:59:01Z

Download

← Older revision		Revision as of 09:59, 14 November 2019
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	== Download ==		== Download ==
	[~~http~~:~~//www.vasp.at/vasp-workshop/examples/~~Graphite_STM.tgz Graphite_STM.tgz]		[[Media:Graphite_STM.tgz\| Graphite_STM.tgz]]

	{{Sur_sci}}		{{Sur_sci}}

2019-06-07T13:36:14Z

2018-12-14T13:26:22Z

Calculation

← Older revision		Revision as of 13:26, 14 December 2018
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	== Calculation ==		== Calculation ==

	*First copy INCAR.~~par~~ to {{TAG\|INCAR}} ~~and run VASP for~~ the ~~preliminary calculation~~.		*First copy INCAR.DOS to {{TAG\|INCAR}} to get the lm-decomposed DOS.

	*Second copy INCAR.~~DOS~~ to {{TAG\|INCAR}} ~~to get~~ the ~~lm-decomposed DOS~~.		*Second copy INCAR.par to {{TAG\|INCAR}} and run VASP for the preliminary calculation.

	*To get an STM image use p4vasp:		*To get an STM image use p4vasp:

2017-08-10T11:16:53Z

Download

← Older revision		Revision as of 11:16, 10 August 2017
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	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/Graphite_STM.tgz Graphite_STM.tgz]		[http://www.vasp.at/vasp-workshop/examples/Graphite_STM.tgz Graphite_STM.tgz]
	~~----~~
	~~[[VASP tutorials\|To the list of examples]] or~~ to the [[The_VASP_Manual\|main page]]		{{Sur_sci}}

			Back to the [[The_VASP_Manual\|main page]].

	[[Category:Examples]]		[[Category:Examples]]

2017-07-04T11:15:44Z

Download

← Older revision		Revision as of 11:15, 4 July 2017
Line 66:		Line 66:
	[http://www.vasp.at/vasp-workshop/examples/Graphite_STM.tgz Graphite_STM.tgz]		[http://www.vasp.at/vasp-workshop/examples/Graphite_STM.tgz Graphite_STM.tgz]
	----		----
	[[~~VASP_example_calculations~~\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]		[[VASP tutorials\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]

	[[Category:Examples]]		[[Category:Examples]]

2017-05-17T13:51:06Z

← Older revision		Revision as of 13:51, 17 May 2017
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	=== {{TAG\|INCAR}} ===		=== {{TAG\|INCAR}} ===
	general:		general:
	SYSTEM = Graphite surface slap		{{TAGBL\|SYSTEM}} = Graphite surface slap
	ENMAX = 400		{{TAGBL\|ENMAX}} = 400
	ISMEAR = 2 ; SIGMA = 0.2		{{TAGBL\|ISMEAR}} = 2 ; SIGMA = 0.2
	ALGO= Fast		{{TAGBL\|ALGO}} = Fast

	partial charge densities:		partial charge densities:
	LPARD = .TRUE.		{{TAGBL\|LPARD}} = .TRUE.
	LSEPK = .FALSE.		{{TAGBL\|LSEPK}} = .FALSE.
	LSEPB = .FALSE.		{{TAGBL\|LSEPB}} = .FALSE.
	NBMOD = -3		{{TAGBL\|NBMOD}} = -3
	EINT = -0.1 0.1		{{TAGBL\|EINT}} = -0.1 0.1

	# DOS:		# DOS:
	# ISTART = 0		# {{TAGBL\|ISTART}} = 0
	# ICHARG = 2		# {{TAGBL\|ICHARG}} = 2
	# LORBIT = 11		# {{TAGBL\|LORBIT}} = 11

	=== {{TAG\|KPOINTS}} ===		=== {{TAG\|KPOINTS}} ===

2017-05-17T10:59:56Z

← Older revision		Revision as of 10:59, 17 May 2017
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	== Input ==		== Input ==

	=== POSCAR ===		=== {{TAG\|POSCAR}} ===
	C: Graphite Lattice		C: Graphite Lattice
	1.0		1.0
Line 26:		Line 26:
	+0.0000000000 +1.4093387034 +13.2280975708		+0.0000000000 +1.4093387034 +13.2280975708

	=== INCAR ===		=== {{TAG\|INCAR}} ===
	general:		general:
	SYSTEM = Graphite surface slap		SYSTEM = Graphite surface slap
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	# LORBIT = 11		# LORBIT = 11

	=== KPOINTS ===		=== {{TAG\|KPOINTS}} ===
	K-Points		K-Points
	0		0

2017-05-17T10:53:43Z

Calculation

← Older revision		Revision as of 10:53, 17 May 2017
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	== Calculation ==		== Calculation ==

			*First copy INCAR.par to {{TAG\|INCAR}} and run VASP for the preliminary calculation.

			*Second copy INCAR.DOS to {{TAG\|INCAR}} to get the lm-decomposed DOS.

	*To get an STM image use p4vasp:		*To get an STM image use p4vasp:

2017-05-17T10:50:35Z

KPOINTS

← Older revision		Revision as of 10:50, 17 May 2017
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	9 9 1		9 9 1
	0 0 0		0 0 0

			*Only one k point in z direction since we have a surface.

	== Calculation ==		== Calculation ==