/scratch/08773/bwaters/jobs/jobs/444e3f2b-cef9-46da-9e52-fa9303237522-007/TE_944384516355_006-and-MO_723456820410_006-1752097677/staged_job_files/repository/te/ElasticConstantsCubic_fcc_Ti__TE_944384516355_006/../../td/ElasticConstantsCubic__TD_011862047401_006/runner:45: FutureWarning: Please use atoms.calc = calc self.slab.set_calculator(self.calculator) /scratch/08773/bwaters/jobs/jobs/444e3f2b-cef9-46da-9e52-fa9303237522-007/TE_944384516355_006-and-MO_723456820410_006-1752097677/staged_job_files/repository/te/ElasticConstantsCubic_fcc_Ti__TE_944384516355_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/08773/bwaters/jobs/jobs/444e3f2b-cef9-46da-9e52-fa9303237522-007/TE_944384516355_006-and-MO_723456820410_006-1752097677/staged_job_files/repository/te/ElasticConstantsCubic_fcc_Ti__TE_944384516355_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":3.27,"usertime":5.66,"systime":5.62,"memmax":93656,"memavg":0}