element(s): ['C'] AFLOW prototype label: A_cF16_227_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8232'] model name: MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 227 cell = [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]] ========================================= Step Time Energy fmax BFGS: 0 21:18:09 -134.792451 0.078724 BFGS: 1 21:18:09 -134.792710 0.074848 BFGS: 2 21:18:09 -134.795138 0.000483 BFGS: 3 21:18:09 -134.795138 0.000003 BFGS: 4 21:18:09 -134.795138 0.000000 Minimization converged after 4 steps. Maximum force component: 2.572534048073435e-31 eV/Angstrom Maximum stress component: 1.621253179629229e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.125 0.125 0.125] [0.875 0.375 0.625] [0.375 0.625 0.875] [0.625 0.875 0.375] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.125 0.625 0.625] [0.875 0.875 0.125] [0.375 0.125 0.375] [0.375 0.375 0.125] [0.875 0.125 0.875] [0.625 0.125 0.625] [0.125 0.875 0.875] [0.125 0.375 0.375] [0.625 0.625 0.125]] cellpar = Cell([[4.81635593375682, 2.9218442286086728e-43, 6.45511696325986e-42], [-5.2427079105162e-41, 4.81635593375682, -1.396237198347905e-29], [1.966327898994616e-41, -1.3962371983428952e-29, 4.81635593375682]]) forces = [[ 3.95774469e-32 6.92605321e-32 9.89436172e-32] [ 4.94718086e-32 9.89436172e-32 -8.90492555e-32] [ 1.18732341e-31 9.89436172e-32 -7.91548938e-32] [ 3.95774469e-32 8.90492555e-32 -1.68204149e-31] [-1.87992873e-31 -1.97887234e-32 5.73665073e-62] [-1.97887234e-31 -2.57253405e-31 2.96830852e-32] [ 1.78098511e-31 -9.89436172e-32 -1.18732341e-31] [ 6.73588497e-74 1.97887234e-32 6.92605321e-32] [-9.89436172e-32 -2.96830852e-32 -3.95774469e-32] [ 1.78098511e-31 -2.96830852e-32 -9.89436172e-33] [ 1.18732341e-31 7.91548938e-32 -1.97887234e-32] [-1.97887234e-32 1.87992873e-31 4.94718086e-32] [-9.89436172e-33 9.89436172e-32 5.93661703e-32] [ 1.08837979e-31 3.95774469e-32 -2.47359043e-31] [-5.93661703e-32 9.89436172e-32 -1.08837979e-31] [ 1.97887234e-32 9.89436172e-32 9.89436172e-32]] stress = [ 1.62125318e-11 1.62125318e-11 1.62125318e-11 -1.18993515e-27 -2.21397172e-35 -2.87715327e-51] energy per atom = -8.42469612135812 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0