Author Topic: MTP——“No new candidates found in active learning MD”  (Read 35 times)

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Offline fangbiaolee

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Dear ATK-Staff/developer,

I used the AIMD  trajectory as the initial training set to generate the MTP potential, although I lowered the basis set of the MTP many times, the same problem still occurs--"  No new candidates found in active learning MD", is there any way to solve such a problem, or my initial training set has question?

part of the code:

training_set = TrainingSet(trajectory,

fitting_parameters = MomentTensorPotentialFittingParameters(
    inner_cutoff_radii=0.9 * Angstrom,
    tapering_cutoff_radii=1.1 * Angstrom,
    outer_cutoff_radii= 6.0 * Angstrom,
    forces_cap= 100.0 * eV / Angstrom,

 WARNING: The condition number of the optimized training matrix is            |
|          5.09e+13.This could lead to accuracy problems when calculating the  |
|          extrapolation grade.Consider reducing the number of MTP basis       |
|          functions or adding more diverse training configurations until the  |
|          condition number is lower.                                          |