element(s): ['Co', 'Fe'] AFLOW prototype label: A3B5_cI16_229_b_ac Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8538'] model name: MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Fe', 'Fe'] representative atom coordinates = [[0. 0.5 0.5 ] [0. 0. 0. ] [0.25 0.25 0.25]] spacegroup = 229 cell = [[5.8538, 0, 0], [0, 5.8538, 0], [0, 0, 5.8538]] ========================================= Step Time Energy fmax BFGS: 0 01:42:28 -69.487078 0.9913 BFGS: 1 01:42:28 -69.528533 0.9603 BFGS: 2 01:42:28 -69.664214 0.8480 BFGS: 3 01:42:28 -69.782698 0.7310 BFGS: 4 01:42:28 -69.883261 0.6090 BFGS: 5 01:42:28 -69.965157 0.4821 BFGS: 6 01:42:28 -70.027616 0.3499 BFGS: 7 01:42:28 -70.069844 0.2123 BFGS: 8 01:42:28 -70.091025 0.0692 BFGS: 9 01:42:28 -70.093467 0.0020 BFGS: 10 01:42:28 -70.093469 0.0000 BFGS: 11 01:42:28 -70.093469 0.0000 Minimization converged after 11 steps. Maximum force component: 1.5254530978258535e-30 eV/Angstrom Maximum stress component: 4.203908959323854e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.51726813e-16 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.51726813e-16] [5.00000000e-01 7.58634067e-17 7.58634067e-17] [1.19788298e-49 5.00000000e-01 7.58634067e-17] [0.00000000e+00 7.58634067e-17 5.00000000e-01] [0.00000000e+00 7.58634067e-17 7.58634067e-17] [5.00000000e-01 5.00000000e-01 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([[5.711974995925528, 2.925193213427896e-33, 8.384982905151932e-34], [6.772415419172674e-33, 5.711974995925528, -7.950099044846528e-18], [4.337368066268189e-34, -7.950099044846238e-18, 5.711974995925528]]) 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] [ 1.76013819e-31 1.64279564e-31 1.52545310e-31] [-1.52545310e-30 5.42709275e-32 1.89214855e-31] [ 6.57118258e-31 -1.58412437e-31 2.11216583e-31] [ 1.05021579e-30 4.36367593e-32 -7.04055276e-32] [-2.58153601e-31 -5.86712730e-33 2.81622110e-31] [ 8.91803349e-31 4.42968111e-31 9.15271859e-31] [ 3.34426256e-31 4.34167420e-31 -1.26729950e-30] [-4.69370184e-31 -9.38740368e-32 6.45384003e-31]] stress = [4.20390896e-10 4.20390896e-10 4.20390896e-10 3.54467573e-27 3.14823120e-34 1.08235782e-51] energy per atom = -4.3808418128834425 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0