INTERACTIVE: Difference between revisions

Revision as of 16:00, 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.

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 and approaches 1.

@@ Line 33: / Line 33: @@
 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 ==
+== 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}})
+* 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 and approaches 1.
 ==Related tags and articles==