/anvil/scratch/x-bwaters/jobs/jobs/0eee09fa-6821-46d2-9060-0103953af8fa-007/TE_453995604594_001-and-MO_466808877130_001-1753726114/staged_job_files/repository/te/VacancyFormationEnergyRelaxationVolume_bcc_Fe__TE_453995604594_001/../../td/VacancyFormationEnergyRelaxationVolume__TD_647413317626_001/runner:128: FutureWarning: Please use atoms.calc = calc
  atoms.set_calculator(calc)
/anvil/scratch/x-bwaters/jobs/jobs/0eee09fa-6821-46d2-9060-0103953af8fa-007/TE_453995604594_001-and-MO_466808877130_001-1753726114/staged_job_files/repository/te/VacancyFormationEnergyRelaxationVolume_bcc_Fe__TE_453995604594_001/../../td/VacancyFormationEnergyRelaxationVolume__TD_647413317626_001/runner:131: FutureWarning: Please use len(self) or, if your atoms are distributed, self.get_global_number_of_atoms.
  numAtoms = atoms.get_number_of_atoms()
/anvil/scratch/x-bwaters/jobs/jobs/0eee09fa-6821-46d2-9060-0103953af8fa-007/TE_453995604594_001-and-MO_466808877130_001-1753726114/staged_job_files/repository/te/VacancyFormationEnergyRelaxationVolume_bcc_Fe__TE_453995604594_001/../../td/VacancyFormationEnergyRelaxationVolume__TD_647413317626_001/runner:143: FutureWarning: Please use atoms.calc = calc
  atoms.set_calculator(self.calc)
/anvil/scratch/x-bwaters/jobs/jobs/0eee09fa-6821-46d2-9060-0103953af8fa-007/TE_453995604594_001-and-MO_466808877130_001-1753726114/staged_job_files/repository/te/VacancyFormationEnergyRelaxationVolume_bcc_Fe__TE_453995604594_001/../../td/VacancyFormationEnergyRelaxationVolume__TD_647413317626_001/runner:181: FutureWarning: Please use len(self) or, if your atoms are distributed, self.get_global_number_of_atoms.
  numAtoms = atoms.get_number_of_atoms()
/anvil/scratch/x-bwaters/jobs/jobs/0eee09fa-6821-46d2-9060-0103953af8fa-007/TE_453995604594_001-and-MO_466808877130_001-1753726114/staged_job_files/repository/te/VacancyFormationEnergyRelaxationVolume_bcc_Fe__TE_453995604594_001/../../td/VacancyFormationEnergyRelaxationVolume__TD_647413317626_001/runner:485: FutureWarning: Please use len(self) or, if your atoms are distributed, self.get_global_number_of_atoms.
  ('reservoir-cohesive-potential-energy', V(-unitBulk.get_potential_energy()/unitBulk.get_number_of_atoms(), UNIT_ENERGY)),

{"realtime":54.48,"usertime":59.60,"systime":80.51,"memmax":145036,"memavg":0}