Vibrational Analysis of the TS - Revision history

Vaspmaster at 17:41, 23 June 2019

2019-06-23T17:41:39Z

← Older revision		Revision as of 17:41, 23 June 2019
Line 39:		Line 39:
	[[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 12:56, 15 March 2017

2017-03-15T12:56:23Z

← Older revision		Revision as of 12:56, 15 March 2017
Line 4:		Line 4:
	----		----
	*{{TAG\|INCAR}}		*{{TAG\|INCAR}}
	SYSTEM = Ammonia flipping		{{TAGBL\|SYSTEM}} = Ammonia flipping
	IBRION = 5		{{TAGBL\|IBRION}} = 5
	NSW = 1		{{TAGBL\|NSW}} = 1
	ALGO = F		{{TAGBL\|ALGO}} = F
	POTIM = 0.015		{{TAGBL\|POTIM}} = 0.015
	EDIFF = 1e-8		{{TAGBL\|EDIFF}} = 1e-8
	EDIFFG = -0.01		{{TAGBL\|EDIFFG}} = -0.01
	NWRITE = 3		{{TAGBL\|NWRITE}} = 3

	*{{TAG\|KPOINTS}}		*{{TAG\|KPOINTS}}
Line 33:		Line 33:
	0.3538 0.5736 0.5000		0.3538 0.5736 0.5000
	0.5000 0.5000 0.5000		0.5000 0.5000 0.5000

	~~== 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 */

2017-02-28T06:46:59Z

Used INCAR Tags

← Older revision		Revision as of 06:46, 28 February 2017
Line 35:		Line 35:

	== 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 at 06:46, 28 February 2017

2017-02-28T06:46:26Z

← Older revision		Revision as of 06:46, 28 February 2017
Line 3:		Line 3:

	----		----
	*INCAR		*{{TAG\|INCAR}}
	SYSTEM = Ammonia flipping		SYSTEM = Ammonia flipping
	IBRION = 5		IBRION = 5
Line 13:		Line 13:
	NWRITE = 3		NWRITE = 3

	*KPOINTS		*{{TAG\|KPOINTS}}
	k-points		k-points
	0		0
Line 20:		Line 20:


	*POSCAR		*{{TAG\|POSCAR}}
	ammonia flipping		ammonia flipping
	1.00000000000000		1.00000000000000
Line 33:		Line 33:
	0.3538 0.5736 0.5000		0.3538 0.5736 0.5000
	0.5000 0.5000 0.5000		0.5000 0.5000 0.5000

			== Used INCAR Tags ==
			ALGO,EDIFF,EDIFFG,IBRION,IMAGES,NELMIN,NSW,NWRITE,POTIM,SPRING,SYSTEM

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

	----		----
	[[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 13:42, 25 January 2017

2017-01-25T13:42:33Z

← Older revision		Revision as of 13:42, 25 January 2017
Line 1:		Line 1:
	Description: the Improved Dimer Method needs an educated guess of the decay path, which is extimated from the hardest vibration mode with imaginary frequency of the TS geometry		Description: the {{TAG\|Improved Dimer Method}} needs an educated guess of the decay path, which is extimated from the hardest vibration mode with imaginary frequency of the TS geometry
	(which is a planar NH3 molecule):		(which is a planar NH3 molecule):

Doris at 19:48, 24 August 2016

2016-08-24T19:48:31Z

← Older revision		Revision as of 19:48, 24 August 2016
Line 1:		Line 1:
	Description: the Improved Dimer Method needs an educated guess of the decay path, which is extimated from the hardest vibration mode with imaginary frequency of the TS geometry		Description: the Improved Dimer Method needs an educated guess of the decay path, which is extimated from the hardest vibration mode with imaginary frequency of the TS geometry
	(which is a ~~plane~~ NH3 molecule ~~in this case~~ :		(which is a planar NH3 molecule):

	----		----

Doris: Created page with "Description: the Improved Dimer Method needs an educated guess of the decay path, which is extimated from the hardest vibration mode with imaginary frequency of the TS geometr..."

2016-08-24T19:39:19Z

Created page with "Description: the Improved Dimer Method needs an educated guess of the decay path, which is extimated from the hardest vibration mode with imaginary frequency of the TS geometr..."

New page

Description: the Improved Dimer Method needs an educated guess of the decay path, which is extimated from the hardest vibration mode with imaginary frequency of the TS geometry
(which is a plane NH3 molecule in this case :

----
*INCAR
SYSTEM = Ammonia flipping
IBRION = 5
NSW = 1
ALGO = F
POTIM = 0.015
EDIFF = 1e-8
EDIFFG = -0.01
NWRITE = 3

*KPOINTS
k-points
0
G
1 1 1

*POSCAR
ammonia flipping
1.00000000000000
6.000000 0.000000 0.000000
0.000000 7.000000 0.000000
0.000000 0.000000 8.000000
H N
3 1
Direct
0.6462 0.5736 0.5000
0.5000 0.3547 0.5000
0.3538 0.5736 0.5000
0.5000 0.5000 0.5000

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

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

[[Category:Examples]]