4.9 Fingerprint settings

Before changing the following parameters, we encourage you to read the methodological papers first, so you understand what you are doing (Oganov & Valle, 2009 17).

$\triangleright $ variable RmaxFing

Meaning: The distance cutoff (in $\text {\r{A}}$).

Default: 10.0


10.0 : RmaxFing

$\triangleright $ variable deltaFing

Meaning: The discretization (in $\text {\r{A}}$) of the fingerprint function.

Default: 0.08


0.10 : deltaFing

$\triangleright $ variable sigmaFing

Meaning: The Gaussian broadening of interatomic distances.

Default: 0.03


0.05 : sigmaFing

toleranceFing (default=0.008) and toleranceBestHM (default=0.02) specify the minimal cosine distances between structures that qualify them as non-identical — for participating in the production of child structures and for survival of the fittest, respectively. They depend on the precision of structure relaxation and the physics of the system (for instance: for ordering problems, fingerprints belonging to different structures will be very similar, and these tolerance parameters should be made small). toleranceBestHM is used only if dynamicalBestHM=1 (which we don’t use anymore), so this parameter is essentially obsolete.