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3 votes

ASE EquationOfState error

I can only think of a single simple answer, is it possible that the traj is being written in a buffered manner and the last point is not present. That may make the curve fit badly. I suggest ...
Tristan Maxson's user avatar
2 votes
Accepted

Why is ACAT not identifying the difference between 2 bridge sites on a surface slab?

After reading through the code for get_unique_sites, I don't see any considerations for symmetry. It seems that the criterion for a unique site is a unique value ...
Allie's user avatar
  • 61

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