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 09:06:32 -69.487078 0.991257 BFGS: 1 09:06:32 -69.528533 0.960298 BFGS: 2 09:06:32 -69.664214 0.848009 BFGS: 3 09:06:32 -69.782698 0.730972 BFGS: 4 09:06:32 -69.883261 0.609037 BFGS: 5 09:06:32 -69.965157 0.482050 BFGS: 6 09:06:32 -70.027616 0.349855 BFGS: 7 09:06:32 -70.069844 0.212286 BFGS: 8 09:06:32 -70.091025 0.069178 BFGS: 9 09:06:32 -70.093467 0.002037 BFGS: 10 09:06:32 -70.093469 0.000019 BFGS: 11 09:06:33 -70.093469 0.000000 Minimization converged after 11 steps. Maximum force component: 1.0912856776754186e-30 eV/Angstrom Maximum stress component: 4.203919591164267e-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] [0.00000000e+00 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([[5.71197499592553, -2.7613278843479944e-32, 2.198507487060924e-32], [-4.3988072183128973e-33, 5.71197499592553, -5.2850180956961144e-18], [1.0857706358409543e-32, -5.285018095695832e-18, 5.71197499592553]]) 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] [ 4.75237311e-31 3.16824874e-31 -1.99482328e-31] [ 3.16824874e-31 -9.46807668e-31 -6.39883571e-31] [-5.39775712e-31 6.24849057e-31 9.62208877e-31] [ 2.05349455e-32 -5.39775712e-31 8.80069095e-31] [-4.81104439e-31 1.04984909e-30 5.98446985e-31] [ 4.69370184e-32 -6.83520330e-31 5.98446985e-31] [ 2.22950837e-31 -3.28559129e-31 -7.80327931e-31] [-9.38740368e-32 1.09128568e-30 -2.46419347e-31]] stress = [ 4.20391959e-10 4.20391959e-10 4.20391959e-10 -1.00206351e-25 -1.25929248e-34 -1.58571982e-50] energy per atom = -4.380841812883446 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0