/usr/local/lib/python3.8/dist-packages/ase/atoms.py:967: VisibleDeprecationWarning: Use get_global_number_of_atoms() instead warnings.warn('Use get_global_number_of_atoms() instead', Traceback (most recent call last): File "../../td/VacancyFormationMigration__TD_554849987965_001/runner", line 365, in main() File "../../td/VacancyFormationMigration__TD_554849987965_001/runner", line 355, in main res = instance.getResults() File "../../td/VacancyFormationMigration__TD_554849987965_001/runner", line 254, in getResults migrationEnergy, formationEnergy = self._getResultsForSize(size) File "../../td/VacancyFormationMigration__TD_554849987965_001/runner", line 144, in _getResultsForSize xmax = fmin(f, x[int(C.NEB_POINTS / 2 + 1)], ftol = C.FMIN_FTOL) File "/usr/local/lib/python3.8/dist-packages/scipy/optimize/_optimize.py", line 695, in fmin res = _minimize_neldermead(func, x0, args, callback=callback, **opts) File "/usr/local/lib/python3.8/dist-packages/scipy/optimize/_optimize.py", line 870, in _minimize_neldermead fxr = func(xr) File "/usr/local/lib/python3.8/dist-packages/scipy/optimize/_optimize.py", line 569, in function_wrapper fx = function(np.copy(x), *(wrapper_args + args)) File "/usr/local/lib/python3.8/dist-packages/scipy/interpolate/_polyint.py", line 80, in __call__ y = self._evaluate(x) File "/usr/local/lib/python3.8/dist-packages/scipy/interpolate/_interpolate.py", line 752, in _evaluate below_bounds, above_bounds = self._check_bounds(x_new) File "/usr/local/lib/python3.8/dist-packages/scipy/interpolate/_interpolate.py", line 781, in _check_bounds raise ValueError("A value ({}) in x_new is below " ValueError: A value (-1.1000000000000156) in x_new is below the interpolation range's minimum value (0). Command exited with non-zero status 1 {"realtime":35.38,"usertime":183.89,"systime":841.58,"memmax":560712,"memavg":0}