element(s): ['Mg', 'Si'] 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: ['7.9016'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Si'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[7.9016, 0, 0], [0, 7.9016, 0], [0, 0, 7.9016]] ========================================= Step Time Energy fmax BFGS: 0 16:17:19 -54.225827 0.021302 BFGS: 1 16:17:19 -54.225846 0.020999 BFGS: 2 16:17:19 -54.226508 0.000104 BFGS: 3 16:17:19 -54.226508 0.000000 BFGS: 4 16:17:19 -54.226508 0.000000 Minimization converged after 4 steps. Maximum force component: 3.203069352718333e-31 eV/Angstrom Maximum stress component: 5.73093926286285e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] 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 0.00000000e+00 1.17882285e-32] [4.10865055e-33 0.00000000e+00 5.00000000e-01] [4.36544121e-33 5.00000000e-01 1.96185385e-32] [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([[7.894598229962936, -3.2527421372059892e-34, 1.593924151947889e-35], [1.951650670789373e-34, 7.894598229962936, 2.5341500650581485e-22], [3.9856626821481093e-35, 2.5341500650568474e-22, 7.894598229962936]]) forces = [[-8.10903634e-32 -6.48722907e-32 -6.48722907e-32] [-3.24361453e-32 -2.67598199e-31 8.91993997e-32] [-5.27087362e-32 -5.27087362e-32 4.86542180e-32] [ 4.05451817e-32 -2.02725908e-31 9.73084360e-32] [-1.19608286e-31 9.73084360e-32 -1.37853618e-31] [-2.02725908e-31 -7.29813270e-32 -1.37853618e-31] [-4.96678476e-32 -1.74344281e-31 1.05924287e-31] [ 1.62180727e-32 -8.31176224e-32 -2.43271090e-32] [-2.18943981e-31 1.62180727e-32 -1.29744581e-31] [-5.67632544e-32 -3.64906635e-32 -8.91993997e-32] [-1.13526509e-31 9.12266588e-32 1.62180727e-32] [-4.05451817e-32 -1.01362954e-31 1.25690063e-31] [ 8.10903634e-33 -1.13526509e-31 -2.53407385e-32] [ 8.10903634e-33 -3.20306935e-31 8.91993997e-32] [ 5.67632544e-32 1.21635545e-31 3.90447640e-54] [-4.25724408e-32 -9.32539179e-32 -5.67632544e-32] [-2.43271090e-32 1.21635545e-31 3.90447640e-54] [-7.70358452e-32 -1.50017172e-31 -6.89268089e-32] [-3.24361453e-32 -1.62180727e-32 -4.25724408e-32] [-7.70358452e-32 -1.01362954e-31 -8.10903634e-33] [-8.10903634e-33 -8.10903634e-32 -4.05451817e-32] [ 1.92589613e-32 -1.05417472e-31 3.24361453e-32] [-5.67632544e-32 4.86542180e-32 -1.13526509e-31] [ 8.10903634e-32 -6.08177725e-33 3.24361453e-32]] stress = [ 5.73093926e-13 5.73093926e-13 5.73093926e-13 5.72532208e-30 7.12986774e-64 -2.62463961e-63] energy per atom = -2.2594378237068113 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0