CONTCAR - Revision history

Schlipf: /* Related tags and articles */

2024-10-18T11:48:14Z

Karsai: /* Related tags and articles */

2022-07-20T12:26:16Z

Karsai: /* Related tags and articles */

2022-07-20T12:25:47Z

Karsai: /* Molecular dynamics */

2022-07-20T12:24:02Z

Molecular dynamics

← Older revision		Revision as of 12:24, 20 July 2022
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	*3rd block: Predictor-corrector coordinates.		*3rd block: Predictor-corrector coordinates.
	{{NB\|mind\| Whether the ionic positions are rebased into the unit cell depends on the choice for the {{TAG\|MDALGO}} tag for historical reasons.}}		{{NB\|mind\| Whether the ionic positions are rebased into the unit cell depends on the choice for the {{TAG\|MDALGO}} tag for historical reasons.}}
	{{NB\|warning\|To continue an MD ~~calculations~~ from a {{TAG\|CONTCAR}} file but with a different ensemble (e.g. switching from {{TAG\|NVT ensemble}} to {{TAG\|NpT ensemble}}) the predictor-corrector coordinates must be removed; otherwise the calculations will crash. If no velocities are copied to the {{TAG\|POSCAR}} file then random velocities are drawn from a Maxwell-Boltzmann distribution at the selected temperature {{TAG\|TEBEG}}.}}		{{NB\|warning\|To continue an MD calculation from a {{TAG\|CONTCAR}} file but with a different ensemble (e.g. switching from {{TAG\|NVT ensemble}} to {{TAG\|NpT ensemble}}) the predictor-corrector coordinates must be removed; otherwise the calculations will crash. If no velocities are copied to the {{TAG\|POSCAR}} file then random velocities are drawn from a Maxwell-Boltzmann distribution at the selected temperature {{TAG\|TEBEG}}.}}

	== Structure relaxation ==		== Structure relaxation ==

Karsai: /* Molecular dynamics */

2022-07-20T12:23:12Z

Molecular dynamics

← Older revision		Revision as of 12:23, 20 July 2022
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	== Molecular dynamics ==		== Molecular dynamics ==

	For [[:Category:Molecular dynamics\|molecular-dynamics]] (MD) runs ({{TAG\|IBRION}}=0), the {{TAG\|CONTCAR}} file contains the MD trajectories. In particular, the structure parameters, velocities, and predictor-corrector coordinates needed as input to restart an MD simulation.		For [[:Category:Molecular dynamics\|molecular-dynamics]] (MD) runs ({{TAG\|IBRION}}=0), the {{TAG\|CONTCAR}} file contains the MD trajectories. In particular, the structure parameters, velocities, and predictor-corrector coordinates are needed as input to restart an MD simulation.

	*1st block: Lattice parameters and ionic positions.		*1st block: Lattice parameters and ionic positions.

Karsai at 12:22, 20 July 2022

2022-07-20T12:22:19Z

← Older revision		Revision as of 12:22, 20 July 2022
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	*3rd block: Predictor-corrector coordinates.		*3rd block: Predictor-corrector coordinates.
	{{NB\|mind\| Whether the ionic positions are rebased into the unit cell depends on the choice for the {{TAG\|MDALGO}} tag for historical reasons.}}		{{NB\|mind\| Whether the ionic positions are rebased into the unit cell depends on the choice for the {{TAG\|MDALGO}} tag for historical reasons.}}
	{{NB\|warning\|To continue an MD calculations from a {{TAG\|CONTCAR}} file but with a different ensemble (e.g. switching from {{TAG\|NVT ensemble}} to {{TAG\|NpT ensemble}}) the predictor-corrector coordinates must be removed; otherwise the calculations will crash. If no velocities are copied to the {{TAG\|POSCAR}} file then random velocities are drawn from a Maxwell-Boltzmann distribution.}}		{{NB\|warning\|To continue an MD calculations from a {{TAG\|CONTCAR}} file but with a different ensemble (e.g. switching from {{TAG\|NVT ensemble}} to {{TAG\|NpT ensemble}}) the predictor-corrector coordinates must be removed; otherwise the calculations will crash. If no velocities are copied to the {{TAG\|POSCAR}} file then random velocities are drawn from a Maxwell-Boltzmann distribution at the selected temperature {{TAG\|TEBEG}}.}}

	== Structure relaxation ==		== Structure relaxation ==

Karsai at 12:21, 20 July 2022

2022-07-20T12:21:19Z

← Older revision		Revision as of 12:21, 20 July 2022
Line 9:		Line 9:
	*3rd block: Predictor-corrector coordinates.		*3rd block: Predictor-corrector coordinates.
	{{NB\|mind\| Whether the ionic positions are rebased into the unit cell depends on the choice for the {{TAG\|MDALGO}} tag for historical reasons.}}		{{NB\|mind\| Whether the ionic positions are rebased into the unit cell depends on the choice for the {{TAG\|MDALGO}} tag for historical reasons.}}
	{{NB\|warning\|To continue an MD calculations from a {{TAG\|CONTCAR}} file but with a different ensemble (e.g. switching from {{TAG\|NVT ensemble}} to {{TAG\|NpT ensemble}}) the predictor-corrector coordinates must be removed; otherwise the calculations will crash.}}		{{NB\|warning\|To continue an MD calculations from a {{TAG\|CONTCAR}} file but with a different ensemble (e.g. switching from {{TAG\|NVT ensemble}} to {{TAG\|NpT ensemble}}) the predictor-corrector coordinates must be removed; otherwise the calculations will crash. If no velocities are copied to the {{TAG\|POSCAR}} file then random velocities are drawn from a Maxwell-Boltzmann distribution.}}

	== Structure relaxation ==		== Structure relaxation ==

Huebsch at 12:02, 20 July 2022

2022-07-20T12:02:50Z

← Older revision		Revision as of 12:02, 20 July 2022
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	----		----

	[[Category:Files]][[Category:Output ~~Files~~]][[Category:Symmetry]]		[[Category:Files]][[Category:Output files]][[Category:Symmetry]]

Huebsch at 12:01, 20 July 2022

2022-07-20T12:01:19Z

← Older revision		Revision as of 12:01, 20 July 2022
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	~~After each ionic step and at the end of each job a~~ {{~~TAG~~\|CONTCAR}} file ~~is written~~. ~~This file~~ has a ~~valid~~ {{~~TAG~~\|POSCAR}} ~~format and can be used for "continuation" jobs~~. ~~After~~ each ionic step ~~whether the file can be read or not depends on the operating system. VASP writes, flushes~~ and ~~rewinds~~ the ~~file~~. ~~If you stop or kill VASP it should~~ be ~~possible~~ to ~~continue from~~ the ~~CONTCAR~~ file.		The {{FILE\|CONTCAR}} file contains information about the structure, e.g., the ionic positions. It has a format that is compatible with the {{FILE\|POSCAR}} file. The file is written after each ionic step and at the end of a completed calculation. It can thus be copied to the {{FILE\|POSCAR}} file to restart a calculation.

	== Molecular dynamics ==		== Molecular dynamics ==

	For molecular dynamics runs ({{TAG\|IBRION}}=0) the {{TAG\|CONTCAR}} file contains the ~~actual coordinates~~, velocities and predictor-corrector coordinates needed as an ~~input for the next~~ MD~~-job~~.		For [[:Category:Molecular dynamics\|molecular-dynamics]] (MD) runs ({{TAG\|IBRION}}=0), the {{TAG\|CONTCAR}} file contains the MD trajectories. In particular, the structure parameters, velocities, and predictor-corrector coordinates needed as input to restart an MD simulation.

	*1st block: Lattice parameters and ~~atom coordinates~~.		*1st block: Lattice parameters and ionic positions.
	*2nd block: Initial velocities for atoms.		*2nd block: Initial velocities for atoms.
	*3rd block: Predictor-corrector coordinates.		*3rd block: Predictor-corrector coordinates.
			{{NB\|mind\| Whether the ionic positions are rebased into the unit cell depends on the choice for the {{TAG\|MDALGO}} tag for historical reasons.}}
			{{NB\|warning\|To continue an MD calculations from a {{TAG\|CONTCAR}} file but with a different ensemble (e.g. switching from {{TAG\|NVT ensemble}} to {{TAG\|NpT ensemble}}) the predictor-corrector coordinates must be removed; otherwise the calculations will crash.}}

	'''Important''': If one wants to continue a molecular dynamics calculations from a {{TAG\|CONTCAR}} file but with a different ensemble (e.g. switching from {{TAG\|NVT ensemble}} to {{TAG\|NpT ensemble}}) the predictor-corrector coordinates must be removed otherwise the calculations will crash.		== Structure relaxation ==

	== ~~Structural~~ relaxation ==

	For relaxation jobs the {{TAG\|CONTCAR}} file contains the positions of the last ionic step of the relaxation. If the relaxation run has not yet converged one should copy {{TAG\|CONTCAR}} to {{TAG\|POSCAR}} before continuing. For static calculations {{TAG\|CONTCAR}} is identical to {{TAG\|POSCAR}}.


			For [[:Category:Ionic minimization\|structure relaxation]], the {{TAG\|CONTCAR}} file contains the positions of the last ionic step of the relaxation. If the relaxation run has not yet converged one should copy {{TAG\|CONTCAR}} to {{FILE\|POSCAR}} before continuing. For static calculations, the {{TAG\|CONTCAR}} file contains the same information as the {{TAG\|POSCAR}} file.

			== Related tags and articles ==
			{{FILE\|POSCAR}}

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	[[Category:Files]][[Category:Output Files]]		[[Category:Files]][[Category:Output Files]][[Category:Symmetry]]

Karsai at 05:37, 7 April 2021

2021-04-07T05:37:01Z

← Older revision		Revision as of 05:37, 7 April 2021
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	----		----
	~~[[The_VASP_Manual\|Contents]]~~

	[[Category:Files]][[Category:Output Files]]		[[Category:Files]][[Category:Output Files]]

← Older revision		Revision as of 11:48, 18 October 2024
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	== Related tags and articles ==		== Related tags and articles ==
	{{FILE\|POSCAR}}, [[:Category:Ionic minimization\|structure relaxation]], {{TAG\|XDATCAR}}, {{TAG\|IBRION}}		{{FILE\|POSCAR}}, [[:Category:Ionic minimization\|structure relaxation]], [[structure optimization]], {{TAG\|XDATCAR}}, {{TAG\|IBRION}}

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	[[Category:Files]][[Category:Output files]][[Category:Symmetry]]		[[Category:Files]][[Category:Output files]][[Category:Symmetry]]

← Older revision		Revision as of 12:26, 20 July 2022
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	== Related tags and articles ==		== Related tags and articles ==
	{{FILE\|POSCAR}}, [[:Category:Ionic minimization\|structure relaxation]], {{TAG\|XDATCAR}}		{{FILE\|POSCAR}}, [[:Category:Ionic minimization\|structure relaxation]], {{TAG\|XDATCAR}}, {{TAG\|IBRION}}

	----		----

	[[Category:Files]][[Category:Output files]][[Category:Symmetry]]		[[Category:Files]][[Category:Output files]][[Category:Symmetry]]

← Older revision		Revision as of 12:25, 20 July 2022
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	== Related tags and articles ==		== Related tags and articles ==
	{{FILE\|POSCAR}}		{{FILE\|POSCAR}}, [[:Category:Ionic minimization\|structure relaxation]], {{TAG\|XDATCAR}}

	----		----

	[[Category:Files]][[Category:Output files]][[Category:Symmetry]]		[[Category:Files]][[Category:Output files]][[Category:Symmetry]]