Addition

2025 July 7, updated

An atom type whose current count does not exceed the limit specified by ul_nat is randomly selected, and one atom of that type is added at a random position.

From version 1.4.1, the functionality to add multiple atoms has been implemented. The number of atoms to be added is randomly selected from natural numbers up to add_max. The default value is add_max = 3.

  • Add one atom and check whether it satisfies the minimum interatomic distance specified by mindist.
  • If the distance condition is not satisfied, the atom is placed again at a different random position. This process is repeated up to maxcnt_ea times.
  • (since version 1.4.1) Repeat until the randomly determined number of atoms (up to add_max) have been added.
  • If no valid offspring is obtained, the volume is expanded by 10%, and the same procedure is retried up to maxcnt_ea times.
  • If that also fails, the volume is expanded up to 20% and the structure generation is attempted again. If it still fails, the parent is replaced.

fig_EA-vc_addition.svg fig_EA-vc_addition.svg