/scratch.global/bwaters/jobs/cc89feb8-b25c-40c9-b770-8e70b0ce8490-007/TE_566227372929_006-and-MO_800509458712_003-1750890540/staged_job_files/repository/te/ElasticConstantsCubic_sc_Al__TE_566227372929_006/../../td/ElasticConstantsCubic__TD_011862047401_006/runner:45: FutureWarning: Please use atoms.calc = calc self.slab.set_calculator(self.calculator) /scratch.global/bwaters/jobs/cc89feb8-b25c-40c9-b770-8e70b0ce8490-007/TE_566227372929_006-and-MO_800509458712_003-1750890540/staged_job_files/repository/te/ElasticConstantsCubic_sc_Al__TE_566227372929_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/cc89feb8-b25c-40c9-b770-8e70b0ce8490-007/TE_566227372929_006-and-MO_800509458712_003-1750890540/staged_job_files/repository/te/ElasticConstantsCubic_sc_Al__TE_566227372929_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":4.18,"usertime":2.72,"systime":4.62,"memmax":97512,"memavg":0}