element(s): ['Cu'] AFLOW prototype label: A_cI2_229_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.8755'] model name: SNAP_LiHuChen_2018_Cu__MO_529419924683_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[2.8755, 0, 0], [0, 2.8755, 0], [0, 0, 2.8755]] ========================================= Step Time Energy fmax BFGS: 0 16:06:01 -8.143042 0.096185 BFGS: 1 16:06:01 -8.143406 0.080663 BFGS: 2 16:06:01 -8.144313 0.005473 BFGS: 3 16:06:01 -8.144317 0.000341 BFGS: 4 16:06:01 -8.144317 0.000002 BFGS: 5 16:06:01 -8.144317 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.7702249684083416e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8885392190214487, 1.4063572281251708e-33, -1.3135972876119826e-33], [-4.486213002563778e-35, 2.888539219021449, -8.318660241533552e-20], [1.7588842918757237e-33, -8.318660241533654e-20, 2.8885392190214487]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-3.77022497e-11 -3.77022497e-11 -3.77022497e-11 8.06093347e-27 4.61651174e-35 -7.37258799e-51] energy per atom = -2.5369237056011786 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0