H2O - Revision history

Karsai: /* Download */

2019-11-14T13:46:06Z

Download

← Older revision		Revision as of 13:46, 14 November 2019
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	{{Template:At_and_mol}}		{{Template:At_and_mol}}

	~~Back to the [[The_VASP_Manual\|main page]].~~

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

Karsai: /* Download */

2019-11-13T11:03:02Z

Download

← Older revision		Revision as of 11:03, 13 November 2019
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	== Download ==		== Download ==
	[~~http~~:~~//www.vasp.at/vasp-workshop/examples/~~H2O.tgz H2O.tgz]		[[Media:H2O.tgz\| H2O.tgz]]

	{{Template:At_and_mol}}		{{Template:At_and_mol}}

Karsai at 13:18, 7 June 2019

2019-06-07T13:18:45Z

← Older revision		Revision as of 13:18, 7 June 2019
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	{{Template:At_and_mol}}		{{Template:At_and_mol - Tutorial}}

	== Task ==		== Task ==

Karsai: /* Download */

2017-08-10T11:00:42Z

Download

← Older revision		Revision as of 11:00, 10 August 2017
Line 49:		Line 49:
	{{Template:At_and_mol}}		{{Template:At_and_mol}}

	Back ~~to the [[:Category:Tutorials \|list of tutorials]] or~~ to the [[The_VASP_Manual\|main page]]		Back to the [[The_VASP_Manual\|main page]].

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

Karsai: /* Download */

2017-08-09T15:13:35Z

Download

← Older revision		Revision as of 15:13, 9 August 2017
Line 46:		Line 46:
	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/H2O.tgz H2O.tgz]		[http://www.vasp.at/vasp-workshop/examples/H2O.tgz H2O.tgz]
	~~----~~
	[[:Category:Tutorials \|~~To the~~ list of tutorials]] or to the [[The_VASP_Manual\|main page]]		{{Template:At_and_mol}}

			Back to the [[:Category:Tutorials \|list of tutorials]] or to the [[The_VASP_Manual\|main page]]

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

Vaspmaster: /* Download */

2017-07-03T12:41:29Z

Download

← Older revision		Revision as of 12:41, 3 July 2017
Line 46:		Line 46:
	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/H2O.tgz H2O.tgz]		[http://www.vasp.at/vasp-workshop/examples/H2O.tgz H2O.tgz]
			----
			[[:Category:Tutorials \|To the list of tutorials]] or to the [[The_VASP_Manual\|main page]]
	[[Category:Examples]]		[[Category:Examples]]

Vaspmaster: /* Download */

2017-07-03T11:11:50Z

Download

← Older revision		Revision as of 11:11, 3 July 2017
Line 46:		Line 46:
	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/H2O.tgz H2O.tgz]		[http://www.vasp.at/vasp-workshop/examples/H2O.tgz H2O.tgz]
	~~----~~
	~~[[VASP_example_calculations\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]~~

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

Karsai at 09:55, 28 April 2017

2017-04-28T09:55:34Z

← Older revision		Revision as of 09:55, 28 April 2017
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	== Task ==		== Task ==

	Relaxation of an <math>\~~mathr~~{H}_{2}\mathrm{O}</math> molecule.		Relaxation of an <math>\mathrm{H}_{2}\mathrm{O}</math> molecule.

	== Input ==		== Input ==

Karsai: /* Calculation */

2017-04-28T09:55:10Z

Calculation

← Older revision		Revision as of 09:55, 28 April 2017
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	*Use {{TAG\|PREC}}=''Normal'' (Default for VASP.5.X)		*Use {{TAG\|PREC}}=''Normal'' (Default for VASP.5.X)
	*It is strongly urged that the energy cutoffs are set manually in the {{TAG\|INCAR}} file, as it provides more control over the calculations.		*It is strongly urged that the energy cutoffs are set manually in the {{TAG\|INCAR}} file, as it provides more control over the calculations.
	For the ionic optimization the DIIS algorithm is used. This algorithm builds an approximation of the Hessian matrix and converges usually faster than the conjugate gradient algorithm. It is however recommended to set the independent degrees of freedom manually. {{TAG\|EDIFFG}} determines when to terminate the relaxation. Positive values: energy change between steps must be less than the value set by {{TAG\|EDIFFG}}. Negative values: <math>\|\mathbf{F}_{i}\| < \|EDIFFG\| \forall i=1,N_{\mathrm{ions}} </math>.		For the ionic optimization the DIIS algorithm is used. This algorithm builds an approximation of the Hessian matrix and converges usually faster than the conjugate gradient algorithm. It is however recommended to set the independent degrees of freedom manually. {{TAG\|EDIFFG}} determines when to terminate the relaxation. Positive values: energy change between steps must be less than the value set by {{TAG\|EDIFFG}}. Negative values: <math>\|\mathbf{F}_{i}\| < \|\mathrm{EDIFFG}\| \forall i=1,N_{\mathrm{ions}} </math>.

	== Download ==		== Download ==

Karsai at 09:54, 28 April 2017

2017-04-28T09:54:39Z

← Older revision		Revision as of 09:54, 28 April 2017
Line 2:		Line 2:

	== Task ==		== Task ==

			Relaxation of an <math>\mathr{H}_{2}\mathrm{O}</math> molecule.

	== Input ==		== Input ==
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	1.10 -1.43 0.00 T T F		1.10 -1.43 0.00 T T F
	1.10 1.43 0.00 T T F		1.10 1.43 0.00 T T F

			All coordinates are scaled by the factor 0.52918.

	=== {{TAG\|INCAR}} ===		=== {{TAG\|INCAR}} ===
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	0 0 0		0 0 0

			== Calculation ==

			*Use {{TAG\|PREC}}=''Normal'' (Default for VASP.5.X)
	=~~= Calculation ==~~		*It is strongly urged that the energy cutoffs are set manually in the {{TAG\|INCAR}} file, as it provides more control over the calculations.
			For the ionic optimization the DIIS algorithm is used. This algorithm builds an approximation of the Hessian matrix and converges usually faster than the conjugate gradient algorithm. It is however recommended to set the independent degrees of freedom manually. {{TAG\|EDIFFG}} determines when to terminate the relaxation. Positive values: energy change between steps must be less than the value set by {{TAG\|EDIFFG}}. Negative values: <math>\|\mathbf{F}_{i}\| < \|EDIFFG\| \forall i=1,N_{\mathrm{ions}} </math>.

	== Download ==		== Download ==