TS search using the NEB Method - Revision history

Vaspmaster at 17:40, 23 June 2019

2019-06-23T17:40:49Z

← Older revision		Revision as of 17:40, 23 June 2019
Line 56:		Line 56:
	[[VASP_example_calculations\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]		[[VASP_example_calculations\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]

	[[Category:Examples]]		<!-- [[Category:Examples]] -->

Karsai at 12:55, 15 March 2017

2017-03-15T12:55:32Z

← Older revision		Revision as of 12:55, 15 March 2017
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	----		----
	*{{TAG\|INCAR}}		*{{TAG\|INCAR}}
	SYSTEM = Ammonia flipping		{{TAGBL\|SYSTEM}} = Ammonia flipping
	IMAGES = 6		{{TAGBL\|IMAGES}} = 6
	SPRING = -5		{{TAGBL\|SPRING}} = -5
	IBRION = 2		{{TAGBL\|IBRION}} = 2
	NSW = 50		{{TAGBL\|NSW}} = 50
	ALGO = N		{{TAGBL\|ALGO}} = N
	POTIM = 1.0		{{TAGBL\|POTIM}} = 1.0
	EDIFF = 1e-6		{{TAGBL\|EDIFF}} = 1e-6


Line 50:		Line 50:
	0.363572 0.567457 0.4508355		0.363572 0.567457 0.4508355
	0.500000 0.500000 0.5000000		0.500000 0.500000 0.5000000

	~~== Used INCAR Tags ==~~
	~~{{TAG\|ALGO}}, {{TAG\|EDIFF}}, {{TAG\|EDIFFG}}, {{TAG\|IBRION}}, {{TAG\|IMAGES}}, {{TAG\|NELMIN}}, {{TAG\|NSW}}, {{TAG\|NWRITE}}, {{TAG\|POTIM}}, {{TAG\|SPRING}}, {{TAG\|SYSTEM}}~~

	== Download ==		== Download ==

Karsai: /* Used INCAR Tags */

2017-02-28T06:42:54Z

Used INCAR Tags

← Older revision		Revision as of 06:42, 28 February 2017
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	== Used INCAR Tags ==		== Used INCAR Tags ==
	ALGO,EDIFF,EDIFFG,IBRION,IMAGES,NELMIN,NSW,NWRITE,POTIM,SPRING,SYSTEM		{{TAG\|ALGO}}, {{TAG\|EDIFF}}, {{TAG\|EDIFFG}}, {{TAG\|IBRION}}, {{TAG\|IMAGES}}, {{TAG\|NELMIN}}, {{TAG\|NSW}}, {{TAG\|NWRITE}}, {{TAG\|POTIM}}, {{TAG\|SPRING}}, {{TAG\|SYSTEM}}

	== Download ==		== Download ==

Karsai: /* Used INCAR Tags */

2017-02-28T06:42:28Z

Used INCAR Tags

← Older revision		Revision as of 06:42, 28 February 2017
Line 52:		Line 52:

	== Used INCAR Tags ==		== Used INCAR Tags ==
	~~SYSTEM = Ammonia flipping~~		ALGO,EDIFF,EDIFFG,IBRION,IMAGES,NELMIN,NSW,NWRITE,POTIM,SPRING,SYSTEM
	~~IBRION = 44~~
	EDIFF ~~= 1e-6~~
	EDIFFG ~~= -0.01~~
	NSW ~~= 100~~

	== Download ==		== Download ==

Karsai at 06:39, 28 February 2017

2017-02-28T06:39:54Z

← Older revision		Revision as of 06:39, 28 February 2017
Line 9:		Line 9:

	----		----
	*INCAR		*{{TAG\|INCAR}}
	SYSTEM = Ammonia flipping		SYSTEM = Ammonia flipping
	IMAGES = 6		IMAGES = 6
Line 20:		Line 20:


	*KPOINTS		*{{TAG\|KPOINTS}}
	k-points		k-points
	0		0
Line 27:		Line 27:


	*~~POSCAR_if~~		*{{TAG\|POSCAR}}_if
	ammonia flipping		ammonia flipping
	1.00000000000000		1.00000000000000
Line 51:		Line 51:
	0.500000 0.500000 0.5000000		0.500000 0.500000 0.5000000

			== Used INCAR Tags ==
			SYSTEM = Ammonia flipping
			IBRION = 44
			EDIFF = 1e-6
			EDIFFG = -0.01
			NSW = 100

	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/ammonia_flipping.tgz ammonia_flipping.tgz, sub-folder NEB]		[http://www.vasp.at/vasp-workshop/examples/ammonia_flipping.tgz ammonia_flipping.tgz, sub-folder NEB]

	----		----
	[[VASP_example_calculations\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]		[[VASP_example_calculations\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]

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

Doris: Created page with "Description: the Nudged Elastic Band Method generates an energy profile along a reaction path, using equidistant IMAGES along the path. The input geometries of the IMAGES are..."

2016-08-24T19:29:23Z

Created page with "Description: the Nudged Elastic Band Method generates an energy profile along a reaction path, using equidistant IMAGES along the path. The input geometries of the IMAGES are..."

New page

Description: the Nudged Elastic Band Method generates an energy profile along a reaction path,
using equidistant IMAGES along the path. The input geometries of the IMAGES are interpolated between
the geometries of the initial and the final states, e.g. using the script interpolatePOSCAR, which
processes the con-catenated POSCAR files of the initial and the final state of the reaction (POSCAR_if).
in the case of ammonia flipping the final state is a mirror of the initial state and need not be
calculated explicitely.
For each IMAGE, a separate sub-directory 00 ... (IMAGES+1) is needed, which contains all output of the
respective IMAGE. The number of cores on which VASP is run has to be an integer multiple of the number of IMAGES.

----
*INCAR
SYSTEM = Ammonia flipping
IMAGES = 6
SPRING = -5
IBRION = 2
NSW = 50
ALGO = N
POTIM = 1.0
EDIFF = 1e-6

*KPOINTS
k-points
0
G
1 1 1

*POSCAR_if
ammonia flipping
1.00000000000000
6.000000 0.000000 0.000000
0.000000 7.000000 0.000000
0.000000 0.000000 8.000000
3 1
Direct
0.636428 0.567457 0.5491645
0.500000 0.364985 0.5491330
0.363572 0.567457 0.5491645
0.500000 0.500000 0.5000000
ammonia flipping
1.00000000000000
6.000000 0.000000 0.000000
0.000000 7.000000 0.000000
0.000000 0.000000 8.000000
3 1
Direct
0.636428 0.567457 0.4508355
0.500000 0.364985 0.4508670
0.363572 0.567457 0.4508355
0.500000 0.500000 0.5000000

== Download ==
[http://www.vasp.at/vasp-workshop/examples/ammonia_flipping.tgz ammonia_flipping.tgz, sub-folder NEB]

----
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]

[[Category:Examples]]