Relaxed geometry - Revision history

Vaspmaster at 17:42, 23 June 2019

2019-06-23T17:42:22Z

← Older revision		Revision as of 17:42, 23 June 2019
Line 40:		Line 40:
	[[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 11:18, 15 March 2017

2017-03-15T11:18:17Z

← Older revision		Revision as of 11:18, 15 March 2017
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	----		----
	*{{TAG\|INCAR}}		*{{TAG\|INCAR}}
	SYSTEM = Ammonia flipping		{{TAGBL\|SYSTEM}} = Ammonia flipping
	IBRION = 2		{{TAGBL\|IBRION}} = 2
	NSW = 10		{{TAGBL\|NSW}} = 10
	ALGO = N		{{TAGBL\|ALGO}} = N
	POTIM = 0.5		{{TAGBL\|POTIM}} = 0.5
	EDIFF = 1e-6		{{TAGBL\|EDIFF}} = 1e-6
	EDIFFG = -0.01		{{TAGBL\|EDIFFG}} = -0.01
	NELMIN = 5		{{TAGBL\|NELMIN}} = 5


Line 34:		Line 34:
	0.363571 0.567446 0.549205 T T T		0.363571 0.567446 0.549205 T T T
	0.500000 0.500000 0.500000 F F F		0.500000 0.500000 0.500000 F F F

	~~== 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 at 06:25, 28 February 2017

2017-02-28T06:25:38Z

← Older revision		Revision as of 06:25, 28 February 2017
Line 2:		Line 2:

	----		----
	*INCAR		*{{TAG\|INCAR}}
	SYSTEM = Ammonia flipping		SYSTEM = Ammonia flipping
	IBRION = 2		IBRION = 2
Line 13:		Line 13:


	*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 34:		Line 34:
	0.363571 0.567446 0.549205 T T T		0.363571 0.567446 0.549205 T T T
	0.500000 0.500000 0.500000 F F F		0.500000 0.500000 0.500000 F F F

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

	----		----
	[[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: calculate the relaxed geometry of NH3: the total energy is the energy of the initial state of the flipping reaction ---- *INCAR SYSTEM = Ammonia flipping IBRIO..."

2016-08-24T19:47:32Z

Created page with "Description: calculate the relaxed geometry of NH3: the total energy is the energy of the initial state of the flipping reaction ---- *INCAR SYSTEM = Ammonia flipping IBRIO..."

New page

Description: calculate the relaxed geometry of NH3: the total energy is the energy of the initial state of the flipping reaction

----
*INCAR
SYSTEM = Ammonia flipping
IBRION = 2
NSW = 10
ALGO = N
POTIM = 0.5
EDIFF = 1e-6
EDIFFG = -0.01
NELMIN = 5

*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
Selective dynamics
Direct
0.636429 0.567446 0.549205 T T T
0.500000 0.364896 0.549205 T T T
0.363571 0.567446 0.549205 T T T
0.500000 0.500000 0.500000 F F F

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

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

[[Category:Examples]]