Restriction on interatomic distances

First, see Random Search (RS) for basic usage of CrySPY.

You can restrict the interatomic distance in structure generation. Here is an example of [structure] section in the input file to limit minimum interatomic distance for a A-B system.

natot = 8
atype = A B
nat = 4 4
mindist_1 = 2.0 1.8
mindist_2 = 1.8 1.5

This means that minimum interatomic distances of A-A, A-B, and B-B are limited to 2.0, 1.8, and 1.5 Å, respectively. Structures with interatomic distances shorter than these values are automatically eliminated.

For ternary systems, you will need mindist_1, mindist_2, and mindist_3.