INTERACTIVE: Difference between revisions
(Created page with "{{DISPLAYTITLE:INTERACTIVE}} {{TAGDEF|INTERACTIVE|[logical]|.false.}} Description: Determines if interactive mode is used. ---- Interactive mode is executed by inputting a series of {{FILE|POSCAR}} structures into the VASP executable, i.e.: vasp_std < POSCAR.interactive The input structure (<code>POSCAR.interactive</code>) is as follows: 0.51602654 0.60200207 0.48355839 0.47803882 0.52340268 0.50869036 0.56717477 0.65578242 0.53100206 0.45116332...") |
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{{TAGDEF|INTERACTIVE|[logical]|.false.}} | {{TAGDEF|INTERACTIVE|[logical]|.false.}} | ||
Description: | Description: Select the use of interactive mode. | ||
---- | ---- | ||
Interactive mode is executed by inputting a series of {{FILE|POSCAR}} structures 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 {{FILE|POSCAR}} structures into the VASP executable, i.e.: | ||
vasp_std < POSCAR.interactive | vasp_std < POSCAR.interactive | ||
The input structure (<code>POSCAR.interactive</code>) is as follows: | 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 31: | 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. | 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. | ||
== Tips == | |||
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}}) | |||
==Related tags and articles== | ==Related tags and articles== | ||
Revision as of 15:55, 2 February 2026
INTERACTIVE = [logical]
Default: INTERACTIVE = .false.
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 POSCAR structures into the VASP executable, i.e.:
vasp_std < POSCAR.interactive
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 perform on these structures. The number of ionic steps NSW should be set to the number of structures in the POSCAR.interactive file.
Tips
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)
Related tags and articles