INTERACTIVE: Difference between revisions

Revision as of 09:35, 27 March 2026

INTERACTIVE = [logical]
Default: INTERACTIVE = .FALSE.

Description: Select the use of interactive mode.

This flag determines if interactive mode should be used (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

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.

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.

Revision as of 09:33, 27 March 2026 view source Csheldon (talk \| contribs) 3,707 edits No edit summary ← Older edit		Revision as of 09:35, 27 March 2026 view source Csheldon (talk \| contribs) 3,707 edits No edit summary Newer edit →
Line 38:		Line 38:
	* [[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]]-->

Revision as of 09:35, 27 March 2026

Related tags and articles