INTERACTIVE - Revision history

Huebsch at 12:39, 27 March 2026

2026-03-27T12:39:20Z

← Older revision		Revision as of 12:39, 27 March 2026
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	==Related tags and articles==		==Related tags and articles==
	{{FILE\|POSCAR}}, {{TAG\|NSW}}		{{FILE\|POSCAR}}, {{TAG\|NSW}}

			{{sc\|INTERACTIVE\|HowTo\|Workflows that use this tag}}


	[[Category:INCAR tag]][[Category:Molecular dynamics]]		[[Category:INCAR tag]][[Category:Molecular dynamics]]

Huebsch at 12:38, 27 March 2026

2026-03-27T12:38:25Z

← Older revision		Revision as of 12:38, 27 March 2026
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	~~{{DISPLAYTITLE:INTERACTIVE}}~~
	{{TAGDEF\|INTERACTIVE\|[logical]\|.FALSE.}}		{{TAGDEF\|INTERACTIVE\|[logical]\|.FALSE.}}

	Description: Select the use of interactive mode.		Description: Select the use of interactive mode.
	----		----
	~~This flag determines if interactive mode should be used (~~{{TAG\|INTERACTIVE\|.TRUE.}}). ~~Interactive~~ mode is executed by inputting a series of ionic positions (in direct coordinates) into the VASP executable, i.e.:		{{TAG\|INTERACTIVE\|.TRUE.}} enables the interactive mode. The interactive mode is executed by inputting a series of ionic positions (in direct coordinates) into the VASP executable, i.e.:

	vasp_std < POSCAR.interactive		vasp_std < POSCAR.interactive
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	0.46803897 0.42328326 0.47142822		0.46803897 0.42328326 0.47142822

	with the coordinates of the ions for each structure given, followed by a blank line, then the next structure, etc. These calculations will then be performed on these structures. The number of ionic steps {{TAG\|NSW}} should be set to the number of structures in the <code>POSCAR.interactive</code> file.		with the coordinates of the ions for each structure given, followed by a blank line, then the next structure, etc. These calculations will then be performed on these structures. The number of ionic steps {{TAG\|NSW}} should be set to the number of structures in the <code>POSCAR.interactive</code> file. Mind that <code>POSCAR.interactive</code> is just a dummy name for a file that pipes the structures to the executable.
	{{NB\|tip\|We suggest using it to systematically improve [[:Category:Machine-learned force fields \| machine-learned force fields]] (MLFF) by selecting the structures for which the MLFF has broken down and continuing to train the MLFF with them. These structures are those where the spilling factor (cf. {{TAG\|ML_ESTBLOCK}}) deviates from 0, approaching 1.}}		{{NB\|tip\|We suggest using it to systematically improve [[:Category:Machine-learned force fields \| machine-learned force fields]] (MLFF) by selecting the structures for which the MLFF has broken down and continuing to train the MLFF with them. These structures are those where the spilling factor (cf. {{TAG\|ML_ESTBLOCK}}) deviates from 0, approaching 1.}}

	==Related tags and articles==		==Related tags and articles==
	* [[Construction:MLFF+metadynamics]]		{{FILE\|POSCAR}}, {{TAG\|NSW}}

	~~<!--~~[[Category:INCAR tag]][[Category:Molecular dynamics]]~~[[Category:Advanced molecular-dynamics sampling]][[Category:Machine-learned_force_fields]]-->~~		[[Category:INCAR tag]][[Category:Molecular dynamics]]

Huebsch: Huebsch moved page Construction:INTERACTIVE to INTERACTIVE without leaving a redirect

2026-03-27T12:33:58Z

Huebsch moved page Construction:INTERACTIVE to INTERACTIVE without leaving a redirect

← Older revision	Revision as of 12:33, 27 March 2026
(No difference)

Csheldon at 09:35, 27 March 2026

2026-03-27T09:35:54Z

← Older revision		Revision as of 09:35, 27 March 2026
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	* [[Construction:MLFF+metadynamics]]		* [[Construction:MLFF+metadynamics]]

	<!--[[Category:INCAR tag]][[Category:Molecular dynamics]][[Category:Machine-learned_force_fields]]-->		<!--[[Category:INCAR tag]][[Category:Molecular dynamics]][[Category:Advanced molecular-dynamics sampling]][[Category:Machine-learned_force_fields]]-->

Csheldon at 09:33, 27 March 2026

2026-03-27T09:33:24Z

← Older revision		Revision as of 09:33, 27 March 2026
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	Description: Select the use of interactive mode.		Description: Select the use of interactive mode.
	----		----
	This flag determines if interactive mode should be used. Interactive mode is executed by inputting a series of ionic positions (in direct coordinates) into the VASP executable, i.e.:		This flag determines if interactive mode should be used ({{TAG\|INTERACTIVE\|.TRUE.}}). Interactive mode is executed by inputting a series of ionic positions (in direct coordinates) into the VASP executable, i.e.:

	vasp_std < POSCAR.interactive		vasp_std < POSCAR.interactive

Csheldon at 09:29, 17 March 2026

2026-03-17T09:29:53Z

← Older revision		Revision as of 09:29, 17 March 2026
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	0.46803897 0.42328326 0.47142822		0.46803897 0.42328326 0.47142822

	with the coordinates of the ions for each structure given, followed by a blank line, then the next structure, etc. These calculations will then ~~perform~~ on these structures. The number of ionic steps {{TAG\|NSW}} should be set to the number of structures in the <code>POSCAR.interactive</code> file.		with the coordinates of the ions for each structure given, followed by a blank line, then the next structure, etc. These calculations will then be performed on these structures. The number of ionic steps {{TAG\|NSW}} should be set to the number of structures in the <code>POSCAR.interactive</code> file.
			{{NB\|tip\|We suggest using it to systematically improve [[:Category:Machine-learned force fields \| machine-learned force fields]] (MLFF) by selecting the structures for which the MLFF has broken down and continuing to train the MLFF with them. These structures are those where the spilling factor (cf. {{TAG\|ML_ESTBLOCK}}) deviates from 0, approaching 1.}}
	~~== Tip ==~~
	* We suggest using it to systematically improve [[:Category:Machine-learned force fields \| machine-learned force fields]] (MLFF) by selecting the structures for which the MLFF has broken down and continuing to train the MLFF with them. These structures are those where the spilling factor (cf. {{TAG\|ML_ESTBLOCK}}) deviates from 0, approaching 1.

	==Related tags and articles==		==Related tags and articles==

Csheldon at 09:39, 16 March 2026

2026-03-16T09:39:19Z

← Older revision		Revision as of 09:39, 16 March 2026
Line 4:		Line 4:
	Description: Select the use of interactive mode.		Description: Select the use of interactive mode.
	----		----
	This flag determines ~~whether or not~~ interactive mode should be used. Interactive mode is executed by inputting a series of ionic positions (in direct coordinates) into the VASP executable, i.e.:		This flag determines if interactive mode should be used. Interactive mode is executed by inputting a series of ionic positions (in direct coordinates) into the VASP executable, i.e.:

	vasp_std < POSCAR.interactive		vasp_std < POSCAR.interactive

Csheldon at 12:21, 11 February 2026

2026-02-11T12:21:54Z

← Older revision		Revision as of 12:21, 11 February 2026
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	vasp_std < POSCAR.interactive		vasp_std < POSCAR.interactive
	{{NB\|important\|A {{FILE\|POSCAR}} file is ~~still~~ required ~~for~~ the lattice. The calculation will not run without it.}}		{{NB\|important\|The corresponding {{FILE\|POSCAR}} file is required to define the lattice. The calculation will not run without it.}}

	The input structure (e.g., <code>POSCAR.interactive</code>, or any other name) is as follows:		The input structure (e.g., <code>POSCAR.interactive</code>, or any other name) is as follows:

Csheldon at 12:21, 11 February 2026

2026-02-11T12:21:28Z

← Older revision		Revision as of 12:21, 11 February 2026
Line 4:		Line 4:
	Description: Select the use of interactive mode.		Description: Select the use of interactive mode.
	----		----
	This flag determines whether or not interactive mode should be used. Interactive mode is executed by inputting a series of ionic coordinates into the VASP executable, i.e.:		This flag determines whether or not interactive mode should be used. Interactive mode is executed by inputting a series of ionic positions (in direct coordinates) into the VASP executable, i.e.:

	vasp_std < POSCAR.interactive		vasp_std < POSCAR.interactive

Csheldon at 12:20, 11 February 2026

2026-02-11T12:20:59Z

← Older revision		Revision as of 12:20, 11 February 2026
Line 7:		Line 7:

	vasp_std < POSCAR.interactive		vasp_std < POSCAR.interactive
			{{NB\|important\|A {{FILE\|POSCAR}} file is still required for the lattice. The calculation will not run without it.}}
	{{NB\|important\|~~ADD~~ POSCAR}}

	The input structure (e.g., <code>POSCAR.interactive</code>, or any other name) is as follows:		The input structure (e.g., <code>POSCAR.interactive</code>, or any other name) is as follows: