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 00:14:36 -54.225827 0.021302 BFGS: 1 00:14:37 -54.225846 0.020999 BFGS: 2 00:14:38 -54.226508 0.000104 BFGS: 3 00:14:38 -54.226508 0.000000 BFGS: 4 00:14:39 -54.226508 0.000000 Minimization converged after 4 steps. Maximum force component: 2.6405049569086254e-31 eV/Angstrom Maximum stress component: 5.729185271612908e-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 1.12557878e-32] [3.98025522e-33 0.00000000e+00 5.00000000e-01] [4.04445288e-33 5.00000000e-01 1.97419635e-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([[7.894598229962935, -6.505511536851191e-35, 4.103160337921432e-34], [-8.457113259670135e-34, 7.894598229962935, 3.4919630506314995e-22], [6.922585689843552e-34, 3.491963050626295e-22, 7.894598229962935]]) forces = [[-3.04088863e-32 -1.29744581e-31 1.62180727e-32] [-1.62180727e-32 -2.64050496e-31 2.14889463e-31] [ 4.05451817e-33 3.04088863e-32 3.64906635e-32] [ 4.66269589e-32 2.43271090e-32 1.07604419e-54] [-1.45962654e-31 -2.31107536e-31 3.64906635e-32] [-9.73084360e-32 4.66269589e-32 1.62180727e-32] [-2.22998499e-32 3.04088863e-32 8.10903634e-32] [-5.80302913e-32 -1.45962654e-31 -6.89268089e-32] [ 6.48722907e-32 -1.43935395e-31 1.62180727e-31] [-6.28450316e-32 5.67632544e-32 4.86542180e-32] [-3.97904474e-66 2.22998499e-31 2.27053017e-31] [-4.86542180e-32 1.62180727e-31 -5.27087362e-32] [-6.23382168e-32 -1.62180727e-31 -4.45996998e-32] [ 1.62180727e-32 -2.43271090e-32 -2.43271090e-32] [ 5.87905134e-32 -1.82453318e-32 -1.13526509e-31] [-3.04088863e-32 -1.13526509e-31 -4.86542180e-32] [ 1.78398799e-31 9.73084360e-32 7.29813270e-32] [ 6.48722907e-32 4.86542180e-32 1.21635545e-31] [ 1.29744581e-31 1.13526509e-31 8.71721406e-32] [ 1.62180727e-32 -4.86542180e-32 1.01362954e-31] [-6.48722907e-32 -4.86542180e-32 -5.67632544e-32] [-5.67632544e-32 6.48722907e-32 -7.09540679e-32] [-1.13526509e-31 -3.24361453e-32 -7.29813270e-32] [ 1.62180727e-32 8.10903634e-32 -3.44634044e-32]] stress = [5.72918527e-13 5.72918527e-13 5.72918527e-13 9.92665064e-29 1.64808326e-35 2.53307534e-51] energy per atom = -2.259437823706811 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0