Cd Si relaxation - Revision history

Karsai: /* Download */

2019-11-14T08:33:21Z

Download

← Older revision		Revision as of 08:33, 14 November 2019
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	== Download ==		== Download ==
	[~~http~~:~~//www.vasp.at/vasp-workshop/examples/diamondSirel~~.tgz diamondSirel.tgz]		[[Media:DiamondSirel.tgz\| diamondSirel.tgz]]

	{{Template:Bulk_systems}}		{{Template:Bulk_systems}}

2019-06-07T13:20:51Z

← Older revision		Revision as of 13:20, 7 June 2019
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	{{Template:Bulk_systems}}		{{Template:Bulk_systems - Tutorial}}

	== Task ==		== Task ==

2017-08-10T11:04:08Z

Download

← Older revision		Revision as of 11:04, 10 August 2017
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	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/diamondSirel.tgz diamondSirel.tgz]		[http://www.vasp.at/vasp-workshop/examples/diamondSirel.tgz diamondSirel.tgz]
	~~----~~
	~~[[VASP tutorials\|To the list of examples]] or~~ to the [[The_VASP_Manual\|main page]]		{{Template:Bulk_systems}}

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

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

2017-07-04T11:07:48Z

Download

← Older revision		Revision as of 11:07, 4 July 2017
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	[http://www.vasp.at/vasp-workshop/examples/diamondSirel.tgz diamondSirel.tgz]		[http://www.vasp.at/vasp-workshop/examples/diamondSirel.tgz diamondSirel.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]]

2017-05-09T07:23:15Z

Calculation

← Older revision		Revision as of 07:23, 9 May 2017
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	0.68747 0.68747 0.68750 0.000724 0.000724 0.000031		0.68747 0.68747 0.68750 0.000724 0.000724 0.000031
	-----------------------------------------------------------------------------------		-----------------------------------------------------------------------------------
	total drift: 0.000000 0.000000 0.000000		total drift: 0.000000 0.000000 0.000000

			*Files to watch during relaxations:
			**stdout (terminal): each electronic step is written to the terminal:
			**{{TAG\|OSZICAR}}: a copy of the terminal output.
			**{{TAG\|OUTCAR}}: more detailed information on every electronic and ionic step.

			*Other important files:
			**{{TAG\|CONTCAR}}: holds the structure of the last ionic step and at the end the structural result (also very important for restarting a relaxation).
			**{{TAG\|STOPCAR}}: stops a relaxation.

	== Download ==		== Download ==

2017-05-09T07:19:58Z

← Older revision		Revision as of 07:19, 9 May 2017
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	{{TAGBL\|ENCUT}} = 240		{{TAGBL\|ENCUT}} = 240
	{{TAGBL\|ISMEAR}} = 0; {{TAGBL\|SIGMA}} = 0.1;		{{TAGBL\|ISMEAR}} = 0; {{TAGBL\|SIGMA}} = 0.1;
	{{TAGBL\|NSW}} = 5; {{TAGBL\|IBRION}} = 2		{{TAGBL\|NSW}} = 10; {{TAGBL\|IBRION}} = 2
	{{TAGBL\|ISIF}} = 2		{{TAGBL\|ISIF}} = 2
			{{TAGBL\|EDIFFG}} = -0.0001

	*5 relaxation steps ({{TAG\|NSW}}=5).		*10 relaxation steps ({{TAG\|NSW}}=10).
	*Conjugate-gradient algorithm ({{TAG\|IBRION}}=2).		*Conjugate-gradient algorithm ({{TAG\|IBRION}}=2).
	*Relaxation only of internal parameters ({{TAG\|ISIF}}=2).		*Relaxation only of internal parameters ({{TAG\|ISIF}}=2).
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	== Calculation ==		== Calculation ==

			*Example output after 10 relaxation steps:
			POSITION TOTAL-FORCE (eV/Angst)
			-----------------------------------------------------------------------------------
			4.81253 4.81253 4.81250 -0.000724 -0.000724 -0.000031
			0.68747 0.68747 0.68750 0.000724 0.000724 0.000031
			-----------------------------------------------------------------------------------
			total drift: 0.000000 0.000000 0.000000

	== Download ==		== Download ==

2017-05-09T07:11:53Z

← Older revision		Revision as of 07:11, 9 May 2017
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	-0.125 -0.125 -0.125		-0.125 -0.125 -0.125
	0.125 0.125 0.130		0.125 0.125 0.130

			*Break of symmetry in standard diamond structure: change z position from 0.125 to 0.130.

	=== {{TAG\|INCAR}} ===		=== {{TAG\|INCAR}} ===

2017-05-09T07:10:36Z

← Older revision		Revision as of 07:10, 9 May 2017
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	{{TAGBL\|NSW}} = 5; {{TAGBL\|IBRION}} = 2		{{TAGBL\|NSW}} = 5; {{TAGBL\|IBRION}} = 2
	{{TAGBL\|ISIF}} = 2		{{TAGBL\|ISIF}} = 2

			*5 relaxation steps ({{TAG\|NSW}}=5).
			*Conjugate-gradient algorithm ({{TAG\|IBRION}}=2).
			*Relaxation only of internal parameters ({{TAG\|ISIF}}=2).

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

2017-05-03T06:57:10Z

← Older revision		Revision as of 06:57, 3 May 2017
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	{{Template:Bulk_systems}}		{{Template:Bulk_systems}}

	~~Description: relax the internal coordinates of a perturbed cd Si structure.~~		== Task ==

	----		Relaxation of the internal coordinates of a perturbed cd Si structure.
	*{{TAG\|INCAR}}
			== Input ==

			=== {{TAG\|POSCAR}} ===
			cubic diamond
			5.5
			0.0 0.5 0.5
			0.5 0.0 0.5
			0.5 0.5 0.0
			2
			Direct
			-0.125 -0.125 -0.125
			0.125 0.125 0.130

			=== {{TAG\|INCAR}} ===
	{{TAGBL\|System}} = diamond Si		{{TAGBL\|System}} = diamond Si
	{{TAGBL\|ISTART}} = 0 ; {{TAGBL\|ICHARG}}=2		{{TAGBL\|ISTART}} = 0 ; {{TAGBL\|ICHARG}}=2
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	{{TAGBL\|ISIF}} = 2		{{TAGBL\|ISIF}} = 2

	*{{TAG\|KPOINTS}}		=== {{TAG\|KPOINTS}} ===
	k-points		k-points
	0		0
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	0 0 0		0 0 0

	*{{TAG\|POSCAR}}		== Calculation ==
	~~cubic diamond~~
	~~5.5~~
	~~0.0 0.5 0.5~~
	~~0.5 0.0 0.5~~
	~~0.5 0.5 0.0~~
	2
	~~Direct~~
	~~-0.125 -0.125 -0.125~~
	~~0.125 0.125 0.130~~

	== Download ==		== Download ==

2017-05-02T15:08:42Z

← Older revision		Revision as of 15:08, 2 May 2017
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			{{Template:Bulk_systems}}

	Description: relax the internal coordinates of a perturbed cd Si structure.		Description: relax the internal coordinates of a perturbed cd Si structure.

← Older revision		Revision as of 07:10, 9 May 2017
Line 25:		Line 25:
	{{TAGBL\|NSW}} = 5; {{TAGBL\|IBRION}} = 2		{{TAGBL\|NSW}} = 5; {{TAGBL\|IBRION}} = 2
	{{TAGBL\|ISIF}} = 2		{{TAGBL\|ISIF}} = 2

			*5 relaxation steps ({{TAG\|NSW}}=5).
			*Conjugate-gradient algorithm ({{TAG\|IBRION}}=2).
			*Relaxation only of internal parameters ({{TAG\|ISIF}}=2).

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