/scratch.global/bwaters/jobs/219443ee-acce-4eb8-a751-35aaaaddcafb-007/TE_955259038482_006-and-MO_559016907324_001-1752185673/staged_job_files/repository/te/ElasticConstantsCubic_fcc_Au__TE_955259038482_006/../../td/ElasticConstantsCubic__TD_011862047401_006/runner:45: FutureWarning: Please use atoms.calc = calc self.slab.set_calculator(self.calculator) /scratch.global/bwaters/jobs/219443ee-acce-4eb8-a751-35aaaaddcafb-007/TE_955259038482_006-and-MO_559016907324_001-1752185673/staged_job_files/repository/te/ElasticConstantsCubic_fcc_Au__TE_955259038482_006/../../td/ElasticConstantsCubic__TD_011862047401_006/runner:120: RuntimeWarning: Maximum number of iterations has been exceeded. fmin(self.energy_from_scale, 0, xtol=0, ftol=1e-7, maxiter=2000) /scratch.global/bwaters/jobs/219443ee-acce-4eb8-a751-35aaaaddcafb-007/TE_955259038482_006-and-MO_559016907324_001-1752185673/staged_job_files/repository/te/ElasticConstantsCubic_fcc_Au__TE_955259038482_006/../../td/ElasticConstantsCubic__TD_011862047401_006/runner:119: DeprecationWarning: Conversion of an array with ndim > 0 to a scalar is deprecated, and will error in future. Ensure you extract a single element from your array before performing this operation. (Deprecated NumPy 1.25.) self.minscale = float( {"realtime":4.10,"usertime":3.94,"systime":5.21,"memmax":89712,"memavg":0}