element(s): ['Cr', 'Ni'] AFLOW prototype label: AB3_cF16_225_a_bc Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.7577'] model name: MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0.25 0.25]] spacegroup = 225 cell = [[5.7577, 0, 0], [0, 5.7577, 0], [0, 0, 5.7577]] ========================================= Step Time Energy fmax BFGS: 0 15:25:56 -67.367468 0.8339 BFGS: 1 15:25:57 -67.396868 0.8114 BFGS: 2 15:25:57 -67.511360 0.7145 BFGS: 3 15:25:57 -67.611014 0.6135 BFGS: 4 15:25:58 -67.695204 0.5083 BFGS: 5 15:25:58 -67.763286 0.3987 BFGS: 6 15:25:58 -67.814594 0.2846 BFGS: 7 15:25:58 -67.848441 0.1659 BFGS: 8 15:25:59 -67.864119 0.0423 BFGS: 9 15:25:59 -67.865180 0.0011 BFGS: 10 15:25:59 -67.865181 0.0000 BFGS: 11 15:26:00 -67.865181 0.0000 Minimization converged after 11 steps. Maximum force component: 1.3258891481874796e-30 eV/Angstrom Maximum stress component: 1.1371097294623383e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.69444457e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.43434348e-49 0.00000000e+00] [4.86868696e-49 5.00000000e-01 0.00000000e+00] [2.43434348e-49 0.00000000e+00 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[5.621456226646109, -1.3524572535633524e-32, 2.580990623781012e-32], [-4.653321451110196e-33, 5.621456226646109, 1.8139723749430463e-18], [-2.1179893422217716e-32, 1.813972374943051e-18, 5.621456226646109]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.06029939e-31 1.27031296e-31 -7.02822296e-31] [ 8.80557845e-32 -2.42514292e-31 -6.17834029e-31] [-3.98957663e-31 4.79254434e-31 9.00767369e-31] [ 1.09708846e-31 -5.08125183e-31 1.28763541e-30] [-6.92897976e-32 3.57997288e-31 8.19929272e-31] [ 5.29417360e-31 -4.18625861e-32 8.31477571e-31] [ 5.31221782e-31 -5.60814299e-31 -6.28660560e-31] [-2.02817012e-31 2.19417692e-31 -1.32588915e-30]] stress = [1.13710973e-10 1.13710973e-10 1.13710973e-10 3.68042331e-27 5.20069673e-34 1.29696470e-51] energy per atom = -4.241573822161497 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0