INTERACTIVE: Difference between revisions

Revision as of 09:59, 10 June 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 fractional/ direct coordinates) into the VASP executable, i.e.:

vasp_std < POSCAR.interactive

Important: The corresponding POSCAR file is required to define the lattice. The first set of positions comes from this, and the calculation will not run without it. After the POSCAR structure, the POSCAR.interactive structures will be read.

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.

@@ Line 35: / Line 35: @@
 ==Related tags and articles==
-{{FILE|POSCAR}}, {{TAG|NSW}}
+{{FILE|POSCAR}}, {{TAG|NSW}}, {{TAG|ISIF}}
 [[Using metadynamics to train a machine-learned force field]]