element(s): ['Fe', 'Ni'] AFLOW prototype label: A2B_cF24_227_c_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7867'] model name: MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Ni'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.7867, 0, 0], [0, 6.7867, 0], [0, 0, 6.7867]] ========================================= Step Time Energy fmax BFGS: 0 17:17:23 -97.152614 0.681948 BFGS: 1 17:17:24 -97.172371 0.669975 BFGS: 2 17:17:25 -97.268205 0.607546 BFGS: 3 17:17:25 -97.354551 0.543455 BFGS: 4 17:17:26 -97.431157 0.477666 BFGS: 5 17:17:27 -97.497765 0.410147 BFGS: 6 17:17:27 -97.554113 0.340862 BFGS: 7 17:17:28 -97.599933 0.269775 BFGS: 8 17:17:28 -97.634953 0.196851 BFGS: 9 17:17:29 -97.658894 0.122052 BFGS: 10 17:17:30 -97.671473 0.045341 BFGS: 11 17:17:30 -97.673448 0.000914 BFGS: 12 17:17:30 -97.673448 0.000007 BFGS: 13 17:17:31 -97.673448 0.000000 Minimization converged after 13 steps. Maximum force component: 9.287565460956982e-31 eV/Angstrom Maximum stress component: 7.756643049632649e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.63588051e-17 6.54352203e-17] [6.54352203e-17 1.63588051e-17 5.00000000e-01] [6.54352203e-17 5.00000000e-01 6.54352203e-17] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[6.648501419994969, -1.4897318165062954e-33, -9.362256116303093e-33], [-6.00504433184839e-34, 6.648501419994969, -7.893518686007522e-18], [-2.5158554446637972e-33, -7.893518686007505e-18, 6.648501419994969]]) forces = [[-3.34775754e-65 2.73163690e-32 8.19491070e-32] [ 1.91214583e-31 4.91694642e-31 -2.73163690e-32] [-2.73163690e-31 2.73163690e-31 -3.82429166e-31] [-1.36581845e-31 -4.91694642e-31 -2.18530952e-31] [ 1.36581845e-31 -1.29752753e-31 1.43410937e-31] [ 2.73163690e-31 2.18530952e-31 -3.14138244e-31] [ 1.63898214e-31 2.18530952e-31 -1.36581845e-31] [ 2.04872768e-32 4.09745535e-32 -6.82909225e-33] [-4.07098373e-65 4.50720089e-31 -5.35123213e-49] [ 2.45847321e-31 2.18530952e-31 -1.91214583e-31] [ 2.73163690e-31 -9.28756546e-31 -1.09265476e-31] [-3.00480059e-31 1.36581845e-31 -2.45847321e-31] [-3.05425932e-65 1.09265476e-31 5.46327380e-32] [-3.55112797e-31 1.43410937e-31 -1.63898214e-31] [ 3.27796428e-31 1.91214583e-31 8.05832886e-31] [-4.38143463e-65 2.73163690e-32 1.09265476e-31] [-3.41454613e-33 -3.07309151e-32 -1.87800037e-32] [-1.02436384e-32 -8.53636531e-34 -2.56090959e-32] [ 8.53636531e-34 -1.36581845e-32 -1.02436384e-32] [-2.04872768e-32 -1.02436384e-32 -2.90236421e-32] [-1.70727306e-33 5.12181919e-33 -5.44193289e-33] [ 1.45118210e-32 5.29254649e-32 1.70727306e-32] [-1.28045480e-33 -3.54259161e-32 -7.68272878e-33] [-1.02436384e-32 -1.21618912e-50 1.02436384e-32]] stress = [ 7.75664305e-11 7.75664305e-11 7.75664305e-11 -4.59847287e-26 2.32376219e-35 -6.53862461e-51] energy per atom = -4.0697270161812105 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0