Constrained MD using a canonical ensemble - Revision history

Vaspmaster at 18:10, 23 June 2019

2019-06-23T18:10:04Z

← Older revision		Revision as of 18:10, 23 June 2019
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	[[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 14:14, 16 March 2017

2017-03-16T14:14:15Z

← Older revision		Revision as of 14:14, 16 March 2017
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	0.37720 0.62280 0.35881 T T T		0.37720 0.62280 0.35881 T T T
	0.62280 0.37720 0.35881 T T T		0.62280 0.37720 0.35881 T T T


	*{{TAG\|KPOINTS}}		*{{TAG\|KPOINTS}}

Karsai at 14:12, 16 March 2017

2017-03-16T14:12:25Z

← Older revision		Revision as of 14:12, 16 March 2017
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	0.62280 0.37720 0.35881 T T T		0.62280 0.37720 0.35881 T T T


	*{{TAG\|KPOINTS}}		*{{TAG\|KPOINTS}}
	Automatically generated mesh		Automatically generated mesh

Karsai at 14:11, 16 March 2017

2017-03-16T14:11:51Z

← Older revision		Revision as of 14:11, 16 March 2017
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	0.62280 0.37720 0.35881 T T T		0.62280 0.37720 0.35881 T T T

	*{{TAG\|KPOINTS}		*{{TAG\|KPOINTS}}
	Automatically generated mesh		Automatically generated mesh
	0		0
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	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/h2o_on_tio2.tgz h2o_on_tio2.tgz, sub-folder constrMD_canonical]		[http://www.vasp.at/vasp-workshop/examples/h2o_on_tio2.tgz h2o_on_tio2.tgz, sub-folder constrMD_canonical]

	~~== Used INCAR Tags ==~~
	{{TAG\|ANDERSEN_PROB}}, {{TAG\|EDIFF}},{{TAG\|EDIFFG}}, {{TAG\|ENMAX}}, {{TAG\|IBRION}}, {{TAG\|ISMEAR}}, {{TAG\|MDALGO}}, {{TAG\|NSW}}, {{TAG\|POTIM}}, {{TAG\|SIGMA}}, {{TAG\|SYSTEM}}, {{TAG\|TEBEG}}, {{TAG\|TEEND}}
	----		----
	[[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 14:11, 16 March 2017

2017-03-16T14:11:20Z

← Older revision		Revision as of 14:11, 16 March 2017
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	Description:		<b>Description</b>:
			Compare adsoption of H2O on TiO2[110] using a simple model structure: the model surface consists of 2 layers TiO2, (1x1)
			* The bottom layer of the slab will be kept frozen
			* 2 setups will be tested:
			** Standard relaxation, minimizing the Hellmann-Feyman forces
			** Constrained MD, fixing the bond lengths and angle of H2O, the system is coupled to an ANDERSEN thermostat:
			***Microcanonical NVE ensemble (no collisions with the thermostat)
			***Canonical ensembe at T= 10K, to be close to the standard relaxation (0K)

			To keep the computing time reasonable, the number of steps in the MD is limited to 100 (100 fs) which implies that the MD is NOT CONVERGED.

			*{{TAG\|INCAR}} for standard relaxation
			{{TAGBL\|SYSTEM}} = H2O_TiO2
			{{TAGBL\|ENMAX}} = 400
			{{TAGBL\|ISMEAR}} = 2
			{{TAGBL\|SIGMA}} = 0.05
			{{TAGBL\|EDIFF}} = 1e-6
			{{TAGBL\|EDIFFG}} = -0.05
			{{TAGBL\|IBRION}} = 2
			{{TAGBL\|POTIM}} = 0.5
			{{TAGBL\|NSW}} = 200


			*{{TAG\|INCAR}} for constrained MD using a microcanonical ensemble
			{{TAGBL\|SYSTEM}} = H2O_TiO2
			{{TAGBL\|ENMAX}} = 400
			{{TAGBL\|ISMEAR}} = 2
			{{TAGBL\|SIGMA}} = 0.05
			{{TAGBL\|ISMEAR}} = 0
			{{TAGBL\|EDIFF}} = 1e-6
			{{TAGBL\|EDIFFG}} = -0.05
			{{TAGBL\|IBRION}} = 0
			{{TAGBL\|POTIM}} = 1.
			{{TAGBL\|MDALGO}} = 1 # Andersen Thermostat
			{{TAGBL\|TEBEG}} = 10; {{TAGBL\|TEEND}} = 10
			{{TAGBL\|NSW}} = 100

			*{{TAG\|ICONST}} for constrained MD using a microcanonical ensemble
			R 7 8 0
			R 7 9 0
			A 8 7 9 0


			*{{TAG\|INCAR}} for constrained MD using a canonical ensemble
			{{TAGBL\|SYSTEM}} = H2O_TiO2
			{{TAGBL\|ENMAX}} = 400
			{{TAGBL\|ISMEAR}} = 2
			{{TAGBL\|SIGMA}} = 0.05
			{{TAGBL\|ISMEAR}} = 0
			{{TAGBL\|EDIFF}} = 1e-6
			{{TAGBL\|EDIFFG}} = -0.05
			{{TAGBL\|IBRION}} = 0
			{{TAGBL\|POTIM}} = 1.
			{{TAGBL\|MDALGO}} = 1 # Andersen Thermostat
			{{TAGBL\|ANDERSEN_PROB}} = 0.9
			{{TAGBL\|TEBEG}} = 10; {{TAGBL\|TEEND}} = 10
			{{TAGBL\|NSW}} = 100

			*{{TAG\|ICONST}} for constrained MD using a canonical ensemble
			R 7 8 0
			R 7 9 0
			A 8 7 9 0


			*{{TAG\|POSCAR}}
			TiO2+H2O
			1.00000000000000
			4.61949 0.00000 0.00000
			0.00000 4.61949 0.00000
			0.00000 0.00000 14.7788
			Ti O H
			2 5 2
			Selective
			Direct
			0.00000 0.00000 0.00000 F F F
			0.50000 0.50000 0.10000 T T T
			0.30374 0.30374 0.00000 F F F
			0.69625 0.69625 0.00000 F F F
			0.19625 0.80374 0.10000 T T T
			0.80374 0.19625 0.10000 T T T
			0.50000 0.50000 0.31500 T T T
			0.37720 0.62280 0.35881 T T T
			0.62280 0.37720 0.35881 T T T

			*{{TAG\|KPOINTS}
			Automatically generated mesh
			0
			Gamma
			5 5 1

	== Download ==		== Download ==

Karsai at 13:55, 16 March 2017

2017-03-16T13:55:27Z

← Older revision		Revision as of 13:55, 16 March 2017
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			Description:




	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/h2o_on_tio2.tgz h2o_on_tio2.tgz, sub-folder constrMD_canonical]		[http://www.vasp.at/vasp-workshop/examples/h2o_on_tio2.tgz h2o_on_tio2.tgz, sub-folder constrMD_canonical]

Karsai at 12:41, 26 February 2017

2017-02-26T12:41:16Z

← Older revision		Revision as of 12:41, 26 February 2017
Line 3:		Line 3:

	== Used INCAR Tags ==		== Used INCAR Tags ==
	{{TAG\|ANDERSEN_PROB}},{{TAG\|EDIFF}},{{TAG\|EDIFFG}},{{TAG\|ENMAX}},{{TAG\|IBRION}},{{TAG\|ISMEAR}},{{TAG\|MDALGO}},{{TAG\|NSW}},{{TAG\|POTIM}},{{TAG\|SIGMA}},{{TAG\|SYSTEM}},{{TAG\|TEBEG}},{{TAG\|TEEND}}		{{TAG\|ANDERSEN_PROB}}, {{TAG\|EDIFF}},{{TAG\|EDIFFG}}, {{TAG\|ENMAX}}, {{TAG\|IBRION}}, {{TAG\|ISMEAR}}, {{TAG\|MDALGO}}, {{TAG\|NSW}}, {{TAG\|POTIM}}, {{TAG\|SIGMA}}, {{TAG\|SYSTEM}}, {{TAG\|TEBEG}}, {{TAG\|TEEND}}
	----		----
	[[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 14:41, 24 February 2017

2017-02-24T14:41:58Z

← Older revision		Revision as of 14:41, 24 February 2017
Line 2:		Line 2:
	[http://www.vasp.at/vasp-workshop/examples/h2o_on_tio2.tgz h2o_on_tio2.tgz, sub-folder constrMD_canonical]		[http://www.vasp.at/vasp-workshop/examples/h2o_on_tio2.tgz h2o_on_tio2.tgz, sub-folder constrMD_canonical]

			== Used INCAR Tags ==
			{{TAG\|ANDERSEN_PROB}},{{TAG\|EDIFF}},{{TAG\|EDIFFG}},{{TAG\|ENMAX}},{{TAG\|IBRION}},{{TAG\|ISMEAR}},{{TAG\|MDALGO}},{{TAG\|NSW}},{{TAG\|POTIM}},{{TAG\|SIGMA}},{{TAG\|SYSTEM}},{{TAG\|TEBEG}},{{TAG\|TEEND}}
	----		----
	[[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 "== Download == [http://www.vasp.at/vasp-workshop/examples/h2o_on_tio2.tgz h2o_on_tio2.tgz, sub-folder constrMD_canonical] ---- VASP_example_calculations|To the list of exam..."

2016-08-29T13:55:15Z

Created page with "== Download == [http://www.vasp.at/vasp-workshop/examples/h2o_on_tio2.tgz h2o_on_tio2.tgz, sub-folder constrMD_canonical] ---- VASP_example_calculations|To the list of exam..."

New page

== Download ==
[http://www.vasp.at/vasp-workshop/examples/h2o_on_tio2.tgz h2o_on_tio2.tgz, sub-folder constrMD_canonical]

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

[[Category:Examples]]