INTERACTIVE: Difference between revisions
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{{TAGDEF|INTERACTIVE|[logical]|.FALSE.}} | {{TAGDEF|INTERACTIVE|[logical]|.FALSE.}} | ||
Description: Select the use of interactive mode. | Description: Select the use of interactive mode. | ||
---- | ---- | ||
{{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 | ||
{{NB|important| | {{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: | ||
| Line 32: | Line 31: | ||
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 | 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.}} | |||
== | ==Related tags and articles== | ||
{{FILE|POSCAR}}, {{TAG|NSW}} | |||
{{sc|INTERACTIVE|HowTo|Workflows that use this tag}} | |||
[[Category:INCAR tag]][[Category:Molecular dynamics]] | |||
Latest revision as of 12:39, 27 March 2026
INTERACTIVE = [logical]
Default: INTERACTIVE = .FALSE.
Description: Select the use of interactive mode.
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
| Important: The corresponding POSCAR file is required to define the lattice. The calculation will not run without it. |
The input structure (e.g., POSCAR.interactive, or any other name) is as follows:
0.51602654 0.60200207 0.48355839 0.47803882 0.52340268 0.50869036 0.56717477 0.65578242 0.53100206 0.45116332 0.63676166 0.43537938 0.31530340 0.74388198 0.64715720 0.60071504 0.49851047 0.37872126 0.44216661 0.56361173 0.52960446 0.36537533 0.54238027 0.56342416 0.50398907 0.58877046 0.59064245 0.43618126 0.61788131 0.46024981 0.45532341 0.84599587 0.53226938 0.50724841 0.41695239 0.46229896 0.53802286 0.56353392 0.51036499 0.47205503 0.63101620 0.50503092 0.55908887 0.54004979 0.59586980 0.61484211 0.57816646 0.45750405 0.42364771 0.83966876 0.53596644 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 NSW should be set to the number of structures in the POSCAR.interactive file. Mind that POSCAR.interactive is just a dummy name for a file that pipes the structures to the executable.
| Tip: We suggest using it to systematically improve 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. ML_ESTBLOCK) deviates from 0, approaching 1. |