element(s): ['Al', 'Mg'] AFLOW prototype label: A14B13_cI54_229_ef_ah Parameter names: ['a', 'x2', 'x3', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1979', '0.30143022', '0.82851949', '0.65593532'] model name: EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Mg', 'Mg'] representative atom coordinates = [[0.30143022 0. 0. ] [0.32851949 0.32851949 0.32851949] [0. 0. 0. ] [0. 0.65593532 0.65593532]] spacegroup = 229 cell = [[10.1979, 0, 0], [0, 10.1979, 0], [0, 0, 10.1979]] ========================================= Step Time Energy fmax BFGS: 0 12:44:50 -131.264312 0.2747 BFGS: 1 12:44:50 -131.291964 0.2565 BFGS: 2 12:44:51 -131.485010 0.0890 BFGS: 3 12:44:51 -131.495036 0.1009 BFGS: 4 12:44:51 -131.500610 0.1027 BFGS: 5 12:44:51 -131.513600 0.0956 BFGS: 6 12:44:51 -131.532382 0.0773 BFGS: 7 12:44:51 -131.549336 0.0447 BFGS: 8 12:44:51 -131.555922 0.0174 BFGS: 9 12:44:51 -131.557099 0.0195 BFGS: 10 12:44:51 -131.557233 0.0207 BFGS: 11 12:44:51 -131.557265 0.0210 BFGS: 12 12:44:51 -131.557327 0.0211 BFGS: 13 12:44:51 -131.557475 0.0205 BFGS: 14 12:44:51 -131.557786 0.0184 BFGS: 15 12:44:51 -131.558278 0.0134 BFGS: 16 12:44:51 -131.558752 0.0156 BFGS: 17 12:44:51 -131.558995 0.0135 BFGS: 18 12:44:51 -131.559104 0.0108 BFGS: 19 12:44:51 -131.559216 0.0093 BFGS: 20 12:44:51 -131.559385 0.0060 BFGS: 21 12:44:51 -131.559536 0.0018 BFGS: 22 12:44:52 -131.559595 0.0016 BFGS: 23 12:44:52 -131.559602 0.0004 BFGS: 24 12:44:52 -131.559602 0.0000 BFGS: 25 12:44:52 -131.559602 0.0000 BFGS: 26 12:44:52 -131.559602 0.0000 BFGS: 27 12:44:52 -131.559602 0.0000 Minimization converged after 27 steps. Maximum force component: 5.412224888143125e-10 eV/Angstrom Maximum stress component: 1.229778972101361e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[3.07276067e-01 0.00000000e+00 0.00000000e+00] [6.92723933e-01 0.00000000e+00 3.95076932e-36] [4.35471234e-17 3.07276067e-01 0.00000000e+00] [4.35471234e-17 6.92723933e-01 0.00000000e+00] [4.35471234e-17 0.00000000e+00 3.07276067e-01] [4.35471234e-17 0.00000000e+00 6.92723933e-01] [8.07276067e-01 5.00000000e-01 5.00000000e-01] [1.92723933e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.07276067e-01 5.00000000e-01] [5.00000000e-01 1.92723933e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.07276067e-01] [5.00000000e-01 5.00000000e-01 1.92723933e-01] [3.28994237e-01 3.28994237e-01 3.28994237e-01] [6.71005763e-01 6.71005763e-01 3.28994237e-01] [6.71005763e-01 3.28994237e-01 6.71005763e-01] [3.28994237e-01 6.71005763e-01 6.71005763e-01] [3.28994237e-01 3.28994237e-01 6.71005763e-01] [6.71005763e-01 6.71005763e-01 6.71005763e-01] [3.28994237e-01 6.71005763e-01 3.28994237e-01] [6.71005763e-01 3.28994237e-01 3.28994237e-01] [8.28994237e-01 8.28994237e-01 8.28994237e-01] [1.71005763e-01 1.71005763e-01 8.28994237e-01] [1.71005763e-01 8.28994237e-01 1.71005763e-01] [8.28994237e-01 1.71005763e-01 1.71005763e-01] [8.28994237e-01 8.28994237e-01 1.71005763e-01] [1.71005763e-01 1.71005763e-01 1.71005763e-01] [8.28994237e-01 1.71005763e-01 8.28994237e-01] [1.71005763e-01 8.28994237e-01 8.28994237e-01] [4.35471234e-17 2.97224061e-65 5.98656861e-68] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.08497638e-37 6.62679450e-01 6.62679450e-01] [4.35471234e-17 3.37320550e-01 6.62679450e-01] [0.00000000e+00 6.62679450e-01 3.37320550e-01] [0.00000000e+00 3.37320550e-01 3.37320550e-01] [6.62679450e-01 0.00000000e+00 6.62679450e-01] [6.62679450e-01 0.00000000e+00 3.37320550e-01] [3.37320550e-01 0.00000000e+00 6.62679450e-01] [3.37320550e-01 0.00000000e+00 3.37320550e-01] [6.62679450e-01 6.62679450e-01 0.00000000e+00] [3.37320550e-01 6.62679450e-01 0.00000000e+00] [6.62679450e-01 3.37320550e-01 0.00000000e+00] [3.37320550e-01 3.37320550e-01 0.00000000e+00] [5.00000000e-01 1.62679450e-01 1.62679450e-01] [5.00000000e-01 8.37320550e-01 1.62679450e-01] [5.00000000e-01 1.62679450e-01 8.37320550e-01] [5.00000000e-01 8.37320550e-01 8.37320550e-01] [1.62679450e-01 5.00000000e-01 1.62679450e-01] [1.62679450e-01 5.00000000e-01 8.37320550e-01] [8.37320550e-01 5.00000000e-01 1.62679450e-01] [8.37320550e-01 5.00000000e-01 8.37320550e-01] [1.62679450e-01 1.62679450e-01 5.00000000e-01] [8.37320550e-01 1.62679450e-01 5.00000000e-01] [1.62679450e-01 8.37320550e-01 5.00000000e-01] [8.37320550e-01 8.37320550e-01 5.00000000e-01]] cellpar = Cell([[10.223202210698686, -1.2150635369146094e-32, 3.053314406032556e-36], [-1.2724867014499373e-32, 10.223202210698686, 6.188793252459973e-20], [1.4581985470483485e-34, 6.188793252459951e-20, 10.223202210698686]]) forces = [[ 2.64313676e-10 -3.14146099e-43 7.89412883e-47] [-2.64313676e-10 3.14146099e-43 -7.87566851e-33] [-3.28992453e-43 2.64313676e-10 1.60006880e-30] [-7.87566851e-33 -2.64313676e-10 -1.60006880e-30] [ 3.77006939e-45 1.60006880e-30 2.64313676e-10] [-3.77006939e-45 -1.60794447e-30 -2.64313676e-10] [ 2.64313676e-10 -3.14146099e-43 7.89412883e-47] [-2.64313676e-10 3.14146099e-43 -7.89412883e-47] [-3.28992453e-43 2.64313676e-10 1.60006880e-30] [ 3.28992453e-43 -2.64313676e-10 -1.60006880e-30] [ 3.77006939e-45 1.60006880e-30 2.64313676e-10] [-3.77006939e-45 -1.60006880e-30 -2.64313676e-10] [ 5.41222489e-10 5.41222489e-10 5.41222489e-10] [-5.41222489e-10 -5.41222489e-10 5.41222489e-10] [-5.41222489e-10 5.41222489e-10 -5.41222489e-10] [ 5.41222489e-10 -5.41222489e-10 -5.41222489e-10] [ 5.41222489e-10 5.41222489e-10 -5.41222489e-10] [-5.41222489e-10 -5.41222489e-10 -5.41222489e-10] [ 5.41222489e-10 -5.41222489e-10 5.41222489e-10] [-5.41222489e-10 5.41222489e-10 5.41222489e-10] [ 5.41222489e-10 5.41222489e-10 5.41222489e-10] [-5.41222489e-10 -5.41222489e-10 5.41222489e-10] [-5.41222489e-10 5.41222489e-10 -5.41222489e-10] [ 5.41222489e-10 -5.41222489e-10 -5.41222489e-10] [ 5.41222489e-10 5.41222489e-10 -5.41222489e-10] [-5.41222489e-10 -5.41222489e-10 -5.41222489e-10] [ 5.41222489e-10 -5.41222489e-10 5.41222489e-10] [-5.41222489e-10 5.41222489e-10 5.41222489e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.62522284e-33 4.18060489e-11 4.18060489e-11] [-2.68264958e-32 -4.18060489e-11 4.18060489e-11] [ 3.99731196e-32 4.18060489e-11 -4.18060489e-11] [-2.62522284e-33 -4.18060489e-11 -4.18060489e-11] [ 4.18060489e-11 2.51111270e-31 4.18060489e-11] [ 4.18060489e-11 -2.59971397e-31 -4.18060489e-11] [-4.18060489e-11 2.81957639e-31 4.18060489e-11] [-4.18060489e-11 -2.50454965e-31 -4.18060489e-11] [ 4.18060489e-11 4.18060489e-11 2.51767576e-31] [-4.18060489e-11 4.18060489e-11 2.47501589e-31] [ 4.18060489e-11 -4.18060489e-11 -2.23546431e-31] [-4.18060489e-11 -4.18060489e-11 -2.49142353e-31] [-5.14398766e-44 4.18060489e-11 4.18060489e-11] [-2.10017827e-32 -4.18060489e-11 4.18060489e-11] [ 4.20035654e-32 4.18060489e-11 -4.18060489e-11] [ 5.14398766e-44 -4.18060489e-11 -4.18060489e-11] [ 4.18060489e-11 2.53080187e-31 4.18060489e-11] [ 4.18060489e-11 -2.53080187e-31 -4.18060489e-11] [-4.18060489e-11 2.74081970e-31 4.18060489e-11] [-4.18060489e-11 -2.53080187e-31 -4.18060489e-11] [ 4.18060489e-11 4.18060489e-11 2.53080187e-31] [-4.18060489e-11 4.18060489e-11 2.53080187e-31] [ 4.18060489e-11 -4.18060489e-11 -2.32078405e-31] [-4.18060489e-11 -4.18060489e-11 -2.53080187e-31]] stress = [-1.22977897e-10 -1.22977897e-10 -1.22977897e-10 8.50278785e-29 2.75184104e-34 -7.22205086e-52] energy per atom = -2.436288935064655 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0