USPEX 10.2 manual: Fingerprint settings

4.9 Fingerprint settings

Please read (Oganov & Valle, 2009 ¹⁷) for details on fingerprint functions.

$\triangleright$ variable RmaxFing

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

Default: 10.0

Format:

10.0 : RmaxFing

$\triangleright$ variable deltaFing

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

Default: 0.08

Format:

0.10 : deltaFing

$\triangleright$ variable sigmaFing

Meaning: Gaussian broadening of interatomic distances.

Default: 0.03

Format:

0.05 : sigmaFing

toleranceFing (default=0.008) specifies 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. This depends on the precision of structure relaxation and the physics of the system (for instance: for alloy ordering problems, fingerprints belonging to different structures will be very similar, and these tolerance parameters should be made small).