/scratch.global/bwaters/jobs/4e7b7a3b-454c-4ef6-9e63-2b47a17e445d-007/TE_746865778644_001-and-MO_247800397145_001-1751906982/staged_job_files/repository/te/VacancyFormationEnergyRelaxationVolume_hcp_Co__TE_746865778644_001/../../td/VacancyFormationEnergyRelaxationVolume__TD_647413317626_001/runner:128: FutureWarning: Please use atoms.calc = calc
  atoms.set_calculator(calc)
/scratch.global/bwaters/jobs/4e7b7a3b-454c-4ef6-9e63-2b47a17e445d-007/TE_746865778644_001-and-MO_247800397145_001-1751906982/staged_job_files/repository/te/VacancyFormationEnergyRelaxationVolume_hcp_Co__TE_746865778644_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/4e7b7a3b-454c-4ef6-9e63-2b47a17e445d-007/TE_746865778644_001-and-MO_247800397145_001-1751906982/staged_job_files/repository/te/VacancyFormationEnergyRelaxationVolume_hcp_Co__TE_746865778644_001/../../td/VacancyFormationEnergyRelaxationVolume__TD_647413317626_001/runner:143: FutureWarning: Please use atoms.calc = calc
  atoms.set_calculator(self.calc)
/scratch.global/bwaters/jobs/4e7b7a3b-454c-4ef6-9e63-2b47a17e445d-007/TE_746865778644_001-and-MO_247800397145_001-1751906982/staged_job_files/repository/te/VacancyFormationEnergyRelaxationVolume_hcp_Co__TE_746865778644_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/4e7b7a3b-454c-4ef6-9e63-2b47a17e445d-007/TE_746865778644_001-and-MO_247800397145_001-1751906982/staged_job_files/repository/te/VacancyFormationEnergyRelaxationVolume_hcp_Co__TE_746865778644_001/../../td/VacancyFormationEnergyRelaxationVolume__TD_647413317626_001/runner:217: RuntimeWarning: Maximum number of function evaluations has been exceeded.
  tmpCellVector, tmpEnVacancy = fmin(
/scratch.global/bwaters/jobs/4e7b7a3b-454c-4ef6-9e63-2b47a17e445d-007/TE_746865778644_001-and-MO_247800397145_001-1751906982/staged_job_files/repository/te/VacancyFormationEnergyRelaxationVolume_hcp_Co__TE_746865778644_001/../../td/VacancyFormationEnergyRelaxationVolume__TD_647413317626_001/runner:229: RuntimeWarning: Maximum number of function evaluations has been exceeded.
  tmpCellVector, tmpEnVacancy = fmin(
/scratch.global/bwaters/jobs/4e7b7a3b-454c-4ef6-9e63-2b47a17e445d-007/TE_746865778644_001-and-MO_247800397145_001-1751906982/staged_job_files/repository/te/VacancyFormationEnergyRelaxationVolume_hcp_Co__TE_746865778644_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":145.41,"usertime":165.73,"systime":245.83,"memmax":101360,"memavg":0}