Constrained MD using a microcanonical ensemble - Revision history

Vaspmaster at 18:10, 23 June 2019

2019-06-23T18:10:46Z

← Older revision		Revision as of 18:10, 23 June 2019
Line 130:		Line 130:
	[[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 14:17, 16 March 2017

2017-03-16T14:17:27Z

@@ Line 89: / Line 89: @@
   Gamma
 5 1
 == Download ==

Karsai at 14:13, 16 March 2017

2017-03-16T14:13:55Z

← Older revision		Revision as of 14:13, 16 March 2017
Line 82:		Line 82:
	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}}
	Automatically generated mesh		Automatically generated mesh

Karsai at 14:13, 16 March 2017

2017-03-16T14:13:33Z

@@ Line 1: / Line 1: @@
-== Used INCAR Tags ==
+<b>Description</b>:
-{{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}}
+Compare adsoption  of H2O on TiO2[110] using a simple model structure: the model surface consists of 2 layers TiO2, (1x1)
 == Download ==

Karsai at 12:40, 26 February 2017

2017-02-26T12:40:34Z

← Older revision		Revision as of 12:40, 26 February 2017
Line 1:		Line 1:
	== 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}}

	== Download ==		== Download ==

Karsai: /* Used INCAR Tags */

2017-02-26T12:29:22Z

Used INCAR Tags

← Older revision		Revision as of 12:29, 26 February 2017
Line 1:		Line 1:
	== Used INCAR Tags ==		== Used INCAR Tags ==
	{{TAG\|ANDERSEN_PROB}},{{TAG\|EDIFF,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}}

	== Download ==		== Download ==

Karsai at 12:28, 26 February 2017

2017-02-26T12:28:55Z

← Older revision		Revision as of 12:28, 26 February 2017
Line 1:		Line 1:
			== Used INCAR Tags ==
			{{TAG\|ANDERSEN_PROB}},{{TAG\|EDIFF,EDIFFG}},{TAG\|ENMAX}},{{TAG\|IBRION}},{{TAG\|ISMEAR}},{{TAG\|MDALGO}},{{TAG\|NSW}},{{TAG\|POTIM}},{{TAG\|SIGMA}},{{TAG\|SYSTEM}},{{TAG\|TEBEG}},{{TAG\|TEEND}}

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

	----		----
	[[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_microcanonical] ---- VASP_example_calculations|To the list of..."

2016-08-29T13:55:53Z

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

New page

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

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

[[Category:Examples]]