INTERACTIVE - Revision history

Kresse at 06:42, 15 June 2026

2026-06-15T06:42:10Z

← Older revision		Revision as of 06:42, 15 June 2026
Line 76:		Line 76:
	POSITIONS AND LATTICE: read from stdin		POSITIONS AND LATTICE: read from stdin
	{{NB\|important\|Although the lattice changes, the plane-wave basis remains the same. Be sure that your basis is sufficiently converged to avoid [[Pulay stress]].}}		{{NB\|important\|Although the lattice changes, the plane-wave basis remains the same. Be sure that your basis is sufficiently converged to avoid [[Pulay stress]].}}
	{{NB\|tip\|We suggest using the interactive mode to systematically improve [[:Category:Machine-learned force fields \| machine-learned force fields]] (MLFF) by selecting all structures for which the MLFF shows larger errors, and continue to train the MLFF with those structures. For instance, one can select structures where the spilling factor is significantly larger than the ~~everage~~ (cf. {{TAG\|ML_ESTBLOCK}} to evaluate the spilling factor). }}		{{NB\|tip\|We suggest using the interactive mode to systematically improve [[:Category:Machine-learned force fields \| machine-learned force fields]] (MLFF) by selecting all structures for which the MLFF shows larger errors, and continue to train the MLFF with those structures. For instance, one can select structures where the maximum spilling factor is significantly larger than the average. Preferably, individual thresholds are set for each species (cf. {{TAG\|ML_ESTBLOCK}} to evaluate the spilling factor). }}

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

Kresse: Improved wording for the tim

2026-06-15T06:40:19Z

Improved wording for the tim

← Older revision		Revision as of 06:40, 15 June 2026
Line 76:		Line 76:
	POSITIONS AND LATTICE: read from stdin		POSITIONS AND LATTICE: read from stdin
	{{NB\|important\|Although the lattice changes, the plane-wave basis remains the same. Be sure that your basis is sufficiently converged to avoid [[Pulay stress]].}}		{{NB\|important\|Although the lattice changes, the plane-wave basis remains the same. Be sure that your basis is sufficiently converged to avoid [[Pulay stress]].}}
	{{NB\|tip\|We suggest using interactive mode 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}}) ~~strongly deviates from 0, approaching 1~~.}}		{{NB\|tip\|We suggest using the interactive mode to systematically improve [[:Category:Machine-learned force fields \| machine-learned force fields]] (MLFF) by selecting all structures for which the MLFF shows larger errors, and continue to train the MLFF with those structures. For instance, one can select structures where the spilling factor is significantly larger than the everage (cf. {{TAG\|ML_ESTBLOCK}} to evaluate the spilling factor). }}

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

Kresse at 06:34, 15 June 2026

2026-06-15T06:34:50Z

← Older revision		Revision as of 06:34, 15 June 2026
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	vasp_std < POSCAR.interactive		vasp_std < POSCAR.interactive

	The number of ionic steps {{TAG\|NSW}} should be set to the number of structures in the <code>POSCAR.interactive</code> file; the number of atoms in these input structures must be constant. Bear in mind that <code>POSCAR.interactive</code> is just a dummy name for a file that pipes the structures to the executable. Each input structure will then be calculated according to the {{FILE\|INCAR}} file and the output will be written as normal.		The number of ionic steps {{TAG\|NSW}} should be set to the number of structures in the <code>POSCAR.interactive</code> file plus one (or any larger value); the number of atoms in these input structures must be constant. Bear in mind that <code>POSCAR.interactive</code> is just a dummy name for a file that pipes the structures to the executable. Each input structure will then be calculated according to the {{FILE\|INCAR}} file and the output will be written as normal.
	{{NB\|important\|The corresponding {{FILE\|POSCAR}} file is required. The first set of positions comes from it, and the calculation will not run without it. After the {{FILE\|POSCAR}} structure, the <code>POSCAR.interactive</code> structures will be read.}}		{{NB\|important\|The corresponding {{FILE\|POSCAR}} file is required. The first set of positions comes from it, and the calculation will not run without it. After the {{FILE\|POSCAR}} structure, the <code>POSCAR.interactive</code> structures will be read.}}

Csheldon: /* Fixed lattice (ISIF < 3) */

2026-06-11T14:03:36Z

Fixed lattice (ISIF < 3)

← Older revision		Revision as of 14:03, 11 June 2026
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	== Fixed lattice (ISIF < 3) ==		== Fixed lattice (ISIF < 3) ==
			{{NB\|important\|The coordinates of the ions for each structure must be given in fractional/ direct coordinates (Cartesian coordinates are not supported).}}
	For a fixed lattice {{TAG\|ISIF\|3\|op=<}}, the lattice is defined by the {{FILE\|POSCAR}} file. The input structure (e.g., <code>POSCAR.interactive</code>, or any other name) is as follows:		For a fixed lattice {{TAG\|ISIF\|3\|op=<}}, the lattice is defined by the {{FILE\|POSCAR}} file. The input structure (e.g., <code>POSCAR.interactive</code>, or any other name) is as follows:

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	POSITIONS: read from stdin		POSITIONS: read from stdin
	~~{{NB\|important\|The coordinates of the ions for each structure must be given in fractional/ direct coordinates (Cartesian coordinates are not supported).}}~~

	== Variable lattice (ISIF ≥ 3) ==		== Variable lattice (ISIF ≥ 3) ==

Csheldon at 13:06, 10 June 2026

2026-06-10T13:06:23Z

← Older revision		Revision as of 13:06, 10 June 2026
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	Description: {{TAG\|INTERACTIVE}} enables an interactive mode in which a series of structures is piped into VASP via <code>stdin</code>.		Description: {{TAG\|INTERACTIVE}} enables an interactive mode in which a series of structures is piped into VASP via <code>stdin</code>.
	----		----
	{{TAG\|INTERACTIVE\|.TRUE.}} enables the interactive mode. The interactive mode is executed by inputting a series of structures into the VASP executable, i.e.:		{{TAG\|INTERACTIVE\|.TRUE.}} enables the interactive mode. The interactive mode ({{TAG\|IBRION\|11}}) is executed by inputting a series of structures into the VASP executable, i.e.:

	vasp_std < POSCAR.interactive		vasp_std < POSCAR.interactive

	The number of ionic steps {{TAG\|NSW}} should be set to the number of structures in the <code>POSCAR.interactive</code> file; the number of atoms in these input structures must be constant. Bear in mind that <code>POSCAR.interactive</code> is just a dummy name for a file that pipes the structures to the executable.		The number of ionic steps {{TAG\|NSW}} should be set to the number of structures in the <code>POSCAR.interactive</code> file; the number of atoms in these input structures must be constant. Bear in mind that <code>POSCAR.interactive</code> is just a dummy name for a file that pipes the structures to the executable. Each input structure will then be calculated according to the {{FILE\|INCAR}} file and the output will be written as normal.
	{{NB\|important\|The corresponding {{FILE\|POSCAR}} file is required. The first set of positions comes from it, and the calculation will not run without it. After the {{FILE\|POSCAR}} structure, the <code>POSCAR.interactive</code> structures will be read.}}		{{NB\|important\|The corresponding {{FILE\|POSCAR}} file is required. The first set of positions comes from it, and the calculation will not run without it. After the {{FILE\|POSCAR}} structure, the <code>POSCAR.interactive</code> structures will be read.}}

	== Fixed lattice (ISIF < 3) ==		== Fixed lattice (ISIF < 3) ==
	For a fixed lattice {{TAG\|ISIF\|3\|op=<}}, the lattice is defined by the {{FILE\|POSCAR}} file. The input structure ~~in fractional/ direct coordinates~~ (e.g., <code>POSCAR.interactive</code>, or any other name) is as follows:		For a fixed lattice {{TAG\|ISIF\|3\|op=<}}, the lattice is defined by the {{FILE\|POSCAR}} file. The input structure (e.g., <code>POSCAR.interactive</code>, or any other name) is as follows:

	0.51602654 0.60200207 0.48355839		0.51602654 0.60200207 0.48355839
Line 34:		Line 34:
	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. As each file is read in, the following will be printed to the <code>stdout</code>:		with the coordinates of the ions for each structure given in fractional/ direct coordinates (Cartesian coordinates are not supported), followed by a blank line, then the next structure, etc. These calculations will then be performed on these structures. As each file is read in, the following will be printed to the <code>stdout</code>:
	POSITIONS: reading from stdin		POSITIONS: reading from stdin

	POSITIONS: read from stdin		POSITIONS: read from stdin
			{{NB\|important\|The coordinates of the ions for each structure must be given in fractional/ direct coordinates (Cartesian coordinates are not supported).}}

	== Variable lattice (ISIF ≥ 3) ==		== Variable lattice (ISIF ≥ 3) ==

Csheldon: /* Variable lattice (ISIF ≥ 3) */

2026-06-10T12:55:21Z

Variable lattice (ISIF ≥ 3)

← Older revision		Revision as of 12:55, 10 June 2026
Line 75:		Line 75:
	POSITIONS AND LATTICE: read from stdin		POSITIONS AND LATTICE: read from stdin
	{{NB\|important\|Although the lattice changes, the plane-wave basis remains the same. Be sure that your basis is sufficiently converged to avoid [[Pulay stress]].}}		{{NB\|important\|Although the lattice changes, the plane-wave basis remains the same. Be sure that your basis is sufficiently converged to avoid [[Pulay stress]].}}
	{{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}}) strongly deviates from 0, approaching 1.}}		{{NB\|tip\|We suggest using interactive mode 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}}) strongly deviates from 0, approaching 1.}}

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

Csheldon: /* Variable lattice (ISIF ≥ 3) */

2026-06-10T12:54:54Z

Variable lattice (ISIF ≥ 3)

← Older revision		Revision as of 12:54, 10 June 2026
Line 74:		Line 74:

	POSITIONS AND LATTICE: read from stdin		POSITIONS AND LATTICE: read from stdin
	{{NB\|important\|Although the lattice changes, the plane wave basis remains the same. Be sure that your basis is sufficiently converged to avoid [[Pulay stress]].}}		{{NB\|important\|Although the lattice changes, the plane-wave basis remains the same. Be sure that your basis is sufficiently converged to avoid [[Pulay stress]].}}
	{{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}}) strongly 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}}) strongly deviates from 0, approaching 1.}}

	== Related tags and articles ==		== Related tags and articles ==
	Tags: {{TAG\|IBRION}}, {{TAG\|ISIF}}, {{TAG\|NSW}}		Tags: {{TAG\|IBRION}}, {{TAG\|ISIF}}, {{TAG\|NSW}}

Csheldon at 12:53, 10 June 2026

2026-06-10T12:53:37Z

← Older revision		Revision as of 12:53, 10 June 2026
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	{{TAGDEF\|INTERACTIVE\|[logical]\|.FALSE.}}		{{TAGDEF\|INTERACTIVE\|[logical]\|.FALSE.}}

	Description: {{TAG\|INTERACTIVE}} enables an interactive mode in which a series of structures is piped into VASP via stdin.		Description: {{TAG\|INTERACTIVE}} enables an interactive mode in which a series of structures is piped into VASP via <code>stdin</code>.
	----		----
	{{TAG\|INTERACTIVE\|.TRUE.}} enables the interactive mode. The interactive mode is executed by inputting a series of structures into the VASP executable, i.e.:		{{TAG\|INTERACTIVE\|.TRUE.}} enables the interactive mode. The interactive mode is executed by inputting a series of structures into the VASP executable, i.e.:

Csheldon at 12:53, 10 June 2026

2026-06-10T12:53:23Z

← Older revision		Revision as of 12:53, 10 June 2026
Line 1:		Line 1:
	{{TAGDEF\|INTERACTIVE\|[logical]\|.FALSE.}}		{{TAGDEF\|INTERACTIVE\|[logical]\|.FALSE.}}

	Description: ~~Select the use of~~ interactive mode.		Description: {{TAG\|INTERACTIVE}} enables an interactive mode in which a series of structures is piped into VASP via stdin.
	----		----
	{{TAG\|INTERACTIVE\|.TRUE.}} enables the interactive mode. The interactive mode is executed by inputting a series of structures into the VASP executable, i.e.:		{{TAG\|INTERACTIVE\|.TRUE.}} enables the interactive mode. The interactive mode is executed by inputting a series of structures into the VASP executable, i.e.:

Csheldon at 12:52, 10 June 2026

2026-06-10T12:52:48Z

← Older revision		Revision as of 12:52, 10 June 2026
Line 34:		Line 34:
	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. As each file is read in, the following will be printed to the <code>stdout</code>~~, with the number of atoms of each species~~:		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. As each file is read in, the following will be printed to the <code>stdout</code>:
	POSITIONS: reading from stdin		POSITIONS: reading from stdin
	~~N_ATOMS~~
	POSITIONS: read from stdin		POSITIONS: read from stdin

Line 70:		Line 70:
	0.76048160 0.79907085 0.19846135		0.76048160 0.79907085 0.19846135
	0.73319285 0.76646271 0.75715487		0.73319285 0.76646271 0.75715487
	As each structure is read in, the following will be printed to <code>stdout</code>~~, with the number of atoms of each species~~:		As each structure is read in, the following will be printed to <code>stdout</code>:
	POSITIONS AND LATTICE: reading from stdin		POSITIONS AND LATTICE: reading from stdin
	~~N_ATOMS~~
	POSITIONS AND LATTICE: read from stdin		POSITIONS AND LATTICE: read from stdin
	{{NB\|important\|Although the lattice changes, the plane wave basis remains the same. Be sure that your basis is sufficiently converged to avoid [[Pulay stress]].}}		{{NB\|important\|Although the lattice changes, the plane wave basis remains the same. Be sure that your basis is sufficiently converged to avoid [[Pulay stress]].}}