/scratch.global/bwaters/jobs/498b2676-5499-4d3e-8267-4cc2973108bd-007/TE_498189415365_001-and-MO_946831081299_001-1751988998/staged_job_files/repository/te/VacancyFormationEnergyRelaxationVolume_fcc_Au__TE_498189415365_001/../../td/VacancyFormationEnergyRelaxationVolume__TD_647413317626_001/runner:128: FutureWarning: Please use atoms.calc = calc
  atoms.set_calculator(calc)
/scratch.global/bwaters/jobs/498b2676-5499-4d3e-8267-4cc2973108bd-007/TE_498189415365_001-and-MO_946831081299_001-1751988998/staged_job_files/repository/te/VacancyFormationEnergyRelaxationVolume_fcc_Au__TE_498189415365_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()
/scratch.global/bwaters/jobs/498b2676-5499-4d3e-8267-4cc2973108bd-007/TE_498189415365_001-and-MO_946831081299_001-1751988998/staged_job_files/repository/te/VacancyFormationEnergyRelaxationVolume_fcc_Au__TE_498189415365_001/../../td/VacancyFormationEnergyRelaxationVolume__TD_647413317626_001/runner:143: FutureWarning: Please use atoms.calc = calc
  atoms.set_calculator(self.calc)
/scratch.global/bwaters/jobs/498b2676-5499-4d3e-8267-4cc2973108bd-007/TE_498189415365_001-and-MO_946831081299_001-1751988998/staged_job_files/repository/te/VacancyFormationEnergyRelaxationVolume_fcc_Au__TE_498189415365_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()
/scratch.global/bwaters/jobs/498b2676-5499-4d3e-8267-4cc2973108bd-007/TE_498189415365_001-and-MO_946831081299_001-1751988998/staged_job_files/repository/te/VacancyFormationEnergyRelaxationVolume_fcc_Au__TE_498189415365_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)),

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