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: MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002 ==== 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 20:08:54 -131.031602 0.251563 BFGS: 1 20:08:54 -131.063795 0.238671 BFGS: 2 20:08:54 -131.323123 0.068926 BFGS: 3 20:08:54 -131.330016 0.039887 BFGS: 4 20:08:54 -131.330587 0.033982 BFGS: 5 20:08:54 -131.332900 0.021330 BFGS: 6 20:08:54 -131.333577 0.008474 BFGS: 7 20:08:54 -131.333715 0.004905 BFGS: 8 20:08:54 -131.333724 0.004749 BFGS: 9 20:08:54 -131.333727 0.004676 BFGS: 10 20:08:54 -131.333738 0.004439 BFGS: 11 20:08:54 -131.333754 0.004050 BFGS: 12 20:08:54 -131.333772 0.003556 BFGS: 13 20:08:54 -131.333781 0.003303 BFGS: 14 20:08:54 -131.333784 0.003273 BFGS: 15 20:08:54 -131.333786 0.003264 BFGS: 16 20:08:54 -131.333789 0.003178 BFGS: 17 20:08:55 -131.333797 0.002861 BFGS: 18 20:08:55 -131.333811 0.002613 BFGS: 19 20:08:55 -131.333827 0.002323 BFGS: 20 20:08:55 -131.333836 0.001028 BFGS: 21 20:08:55 -131.333837 0.000165 BFGS: 22 20:08:55 -131.333837 0.000016 BFGS: 23 20:08:55 -131.333837 0.000001 BFGS: 24 20:08:55 -131.333837 0.000000 BFGS: 25 20:08:55 -131.333837 0.000000 Minimization converged after 25 steps. Maximum force component: 4.371085989897785e-10 eV/Angstrom Maximum stress component: 1.4182566428302424e-11 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 = [[2.94450995e-01 0.00000000e+00 7.13275462e-36] [7.05549005e-01 0.00000000e+00 0.00000000e+00] [4.35471234e-17 2.94450995e-01 8.85603703e-37] [4.35471234e-17 7.05549005e-01 4.72321975e-36] [4.35471234e-17 7.67523209e-36 2.94450995e-01] [4.35471234e-17 0.00000000e+00 7.05549005e-01] [7.94450995e-01 5.00000000e-01 5.00000000e-01] [2.05549005e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.94450995e-01 5.00000000e-01] [5.00000000e-01 2.05549005e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.94450995e-01] [5.00000000e-01 5.00000000e-01 2.05549005e-01] [3.25285309e-01 3.25285309e-01 3.25285309e-01] [6.74714691e-01 6.74714691e-01 3.25285309e-01] [6.74714691e-01 3.25285309e-01 6.74714691e-01] [3.25285309e-01 6.74714691e-01 6.74714691e-01] [3.25285309e-01 3.25285309e-01 6.74714691e-01] [6.74714691e-01 6.74714691e-01 6.74714691e-01] [3.25285309e-01 6.74714691e-01 3.25285309e-01] [6.74714691e-01 3.25285309e-01 3.25285309e-01] [8.25285309e-01 8.25285309e-01 8.25285309e-01] [1.74714691e-01 1.74714691e-01 8.25285309e-01] [1.74714691e-01 8.25285309e-01 1.74714691e-01] [8.25285309e-01 1.74714691e-01 1.74714691e-01] [8.25285309e-01 8.25285309e-01 1.74714691e-01] [1.74714691e-01 1.74714691e-01 1.74714691e-01] [8.25285309e-01 1.74714691e-01 8.25285309e-01] [1.74714691e-01 8.25285309e-01 8.25285309e-01] [4.35471234e-17 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 6.58691180e-01 6.58691180e-01] [4.35471234e-17 3.41308820e-01 6.58691180e-01] [5.26413418e-37 6.58691180e-01 3.41308820e-01] [0.00000000e+00 3.41308820e-01 3.41308820e-01] [6.58691180e-01 1.18080494e-36 6.58691180e-01] [6.58691180e-01 0.00000000e+00 3.41308820e-01] [3.41308820e-01 1.18080494e-36 6.58691180e-01] [3.41308820e-01 5.90402468e-37 3.41308820e-01] [6.58691180e-01 6.58691180e-01 1.18080494e-36] [3.41308820e-01 6.58691180e-01 2.36160987e-36] [6.58691180e-01 3.41308820e-01 1.18080494e-36] [3.41308820e-01 3.41308820e-01 0.00000000e+00] [5.00000000e-01 1.58691180e-01 1.58691180e-01] [5.00000000e-01 8.41308820e-01 1.58691180e-01] [5.00000000e-01 1.58691180e-01 8.41308820e-01] [5.00000000e-01 8.41308820e-01 8.41308820e-01] [1.58691180e-01 5.00000000e-01 1.58691180e-01] [1.58691180e-01 5.00000000e-01 8.41308820e-01] [8.41308820e-01 5.00000000e-01 1.58691180e-01] [8.41308820e-01 5.00000000e-01 8.41308820e-01] [1.58691180e-01 1.58691180e-01 5.00000000e-01] [8.41308820e-01 1.58691180e-01 5.00000000e-01] [1.58691180e-01 8.41308820e-01 5.00000000e-01] [8.41308820e-01 8.41308820e-01 5.00000000e-01]] cellpar = Cell([[10.193946328779273, 8.812521554316322e-32, 5.398540624023144e-32], [-1.5113229313419644e-32, 10.193946328779273, -8.950348758888012e-20], [3.9577302829236527e-32, -8.950348758888921e-20, 10.193946328779273]]) forces = [[ 2.12479567e-10 5.23542040e-33 -2.09416816e-32] [-2.12479567e-10 3.14125224e-32 -1.04708408e-32] [-1.04708408e-32 2.12479567e-10 -1.86034850e-30] [ 3.15015630e-43 -2.12479567e-10 1.85511307e-30] [ 8.24937459e-43 -1.88652560e-30 2.12479567e-10] [-1.04708408e-32 1.86558392e-30 -2.12479567e-10] [ 2.12479567e-10 5.23542040e-33 -1.57062612e-32] [-2.12479567e-10 1.57062612e-32 -1.04708408e-32] [-1.57062612e-32 2.12479567e-10 -1.87081934e-30] [ 3.15015630e-43 -2.12479567e-10 1.87605476e-30] [-1.96328265e-33 -1.88129018e-30 2.12479567e-10] [ 1.04708408e-32 1.86558392e-30 -2.12479567e-10] [ 4.37108599e-10 4.37108599e-10 4.37108599e-10] [-4.37108599e-10 -4.37108599e-10 4.37108599e-10] [-4.37108599e-10 4.37108599e-10 -4.37108599e-10] [ 4.37108599e-10 -4.37108599e-10 -4.37108599e-10] [ 4.37108599e-10 4.37108599e-10 -4.37108599e-10] [-4.37108599e-10 -4.37108599e-10 -4.37108599e-10] [ 4.37108599e-10 -4.37108599e-10 4.37108599e-10] [-4.37108599e-10 4.37108599e-10 4.37108599e-10] [ 4.37108599e-10 4.37108599e-10 4.37108599e-10] [-4.37108599e-10 -4.37108599e-10 4.37108599e-10] [-4.37108599e-10 4.37108599e-10 -4.37108599e-10] [ 4.37108599e-10 -4.37108599e-10 -4.37108599e-10] [ 4.37108599e-10 4.37108599e-10 -4.37108599e-10] [-4.37108599e-10 -4.37108599e-10 -4.37108599e-10] [ 4.37108599e-10 -4.37108599e-10 4.37108599e-10] [-4.37108599e-10 4.37108599e-10 4.37108599e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.34826375e-43 5.61808659e-11 5.61808659e-11] [ 3.01410401e-43 -5.61808659e-11 5.61808659e-11] [ 2.09416816e-32 5.61808659e-11 -5.61808659e-11] [-2.09416816e-32 -5.61808659e-11 -5.61808659e-11] [ 5.61808659e-11 -4.82800682e-31 5.61808659e-11] [ 5.61808659e-11 5.03742364e-31 -5.61808659e-11] [-5.61808659e-11 -4.93271523e-31 5.61808659e-11] [-5.61808659e-11 4.82800682e-31 -5.61808659e-11] [ 5.61808659e-11 5.61808659e-11 -4.82800682e-31] [-5.61808659e-11 5.61808659e-11 -4.82800682e-31] [ 5.61808659e-11 -5.61808659e-11 5.03742364e-31] [-5.61808659e-11 -5.61808659e-11 4.82800682e-31] [ 5.23542040e-33 5.61808659e-11 5.61808659e-11] [ 2.61771020e-33 -5.61808659e-11 5.61808659e-11] [ 2.25777505e-32 5.61808659e-11 -5.61808659e-11] [-2.09416816e-32 -5.61808659e-11 -5.61808659e-11] [ 5.61808659e-11 -4.82800682e-31 5.61808659e-11] [ 5.61808659e-11 5.03742364e-31 -5.61808659e-11] [-5.61808659e-11 -4.89344958e-31 5.61808659e-11] [-5.61808659e-11 4.80182972e-31 -5.61808659e-11] [ 5.61808659e-11 5.61808659e-11 -4.82800682e-31] [-5.61808659e-11 5.61808659e-11 -4.82800682e-31] [ 5.61808659e-11 -5.61808659e-11 4.98506943e-31] [-5.61808659e-11 -5.61808659e-11 4.82800682e-31]] stress = [ 1.41825664e-11 1.41825664e-11 1.41825664e-11 -4.19833293e-27 -9.88449596e-36 4.16205894e-51] energy per atom = -2.43210809612915 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0