The main difference here is calling opt.StructureMinimization() on single atoms, which essentially just copies the requisite files to final.{key,xyz} to ensure the used has "final" parameters. I also renamed Minimizedttt.out to Minimized_final.out, since it no longer outputs ttt.{key,xyz}.
[This is mainly cosmetic, but ensures the user will always get the "final" outputs.]
The main difference here is calling
opt.StructureMinimization()on single atoms, which essentially just copies the requisite files to final.{key,xyz} to ensure the used has "final" parameters. I also renamed Minimizedttt.out to Minimized_final.out, since it no longer outputs ttt.{key,xyz}.[This is mainly cosmetic, but ensures the user will always get the "final" outputs.]