element(s): ['Co', 'Fe'] AFLOW prototype label: A3B13_tP16_123_abc_defr Parameter names: ['a', 'c/a', 'x7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8815', '1.0369974', '0.24406433', '0.24609539'] model name: MEAM_LAMMPS_ChoiKimSeol_2017_CoFe__MO_179158257180_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0.5 0.5 0. ] [0.5 0.5 0.5 ] [0. 0.5 0.5 ] [0. 0.5 0. ] [0.24406433 0.24406433 0.24609539]] spacegroup = 123 cell = [[5.8815, 0, 0], [0, 5.8815, 0], [0, 0, 6.0991]] ========================================= Step Time Energy fmax BFGS: 0 18:32:17 -68.126129 1.519818 BFGS: 1 18:32:17 -68.223580 1.490267 BFGS: 2 18:32:17 -68.433957 1.418112 BFGS: 3 18:32:17 -68.626373 1.340774 BFGS: 4 18:32:17 -68.801410 1.258501 BFGS: 5 18:32:17 -68.959626 1.171517 BFGS: 6 18:32:17 -69.101554 1.080027 BFGS: 7 18:32:17 -69.227701 0.984224 BFGS: 8 18:32:17 -69.338545 0.884289 BFGS: 9 18:32:17 -69.434533 0.780397 BFGS: 10 18:32:17 -69.516080 0.672721 BFGS: 11 18:32:17 -69.583563 0.561439 BFGS: 12 18:32:17 -69.637341 0.446741 BFGS: 13 18:32:17 -69.677792 0.328694 BFGS: 14 18:32:17 -69.705023 0.223245 BFGS: 15 18:32:17 -69.717544 0.206493 BFGS: 16 18:32:17 -69.722574 0.137353 BFGS: 17 18:32:17 -69.729392 0.110365 BFGS: 18 18:32:17 -69.730787 0.098189 BFGS: 19 18:32:17 -69.731140 0.088958 BFGS: 20 18:32:17 -69.731788 0.072985 BFGS: 21 18:32:17 -69.733247 0.083044 BFGS: 22 18:32:17 -69.734948 0.099572 BFGS: 23 18:32:17 -69.737026 0.112089 BFGS: 24 18:32:17 -69.740491 0.110718 BFGS: 25 18:32:17 -69.744092 0.085742 BFGS: 26 18:32:18 -69.747653 0.052873 BFGS: 27 18:32:18 -69.748895 0.028549 BFGS: 28 18:32:18 -69.749087 0.015296 BFGS: 29 18:32:18 -69.749124 0.011082 BFGS: 30 18:32:18 -69.749158 0.005969 BFGS: 31 18:32:18 -69.749171 0.002330 BFGS: 32 18:32:18 -69.749173 0.000513 BFGS: 33 18:32:18 -69.749173 0.000059 BFGS: 34 18:32:18 -69.749173 0.000005 BFGS: 35 18:32:18 -69.749173 0.000001 BFGS: 36 18:32:18 -69.749173 0.000000 BFGS: 37 18:32:18 -69.749173 0.000000 Minimization converged after 37 steps. Maximum force component: 6.997162078806013e-09 eV/Angstrom Maximum stress component: 2.14711384832117e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 2.70123876e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.70123876e-34 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 8.78606679e-53 9.56428410e-49] [2.49602524e-01 2.49602524e-01 2.49236549e-01] [7.50397476e-01 7.50397476e-01 2.49236549e-01] [7.50397476e-01 2.49602524e-01 2.49236549e-01] [2.49602524e-01 7.50397476e-01 2.49236549e-01] [7.50397476e-01 2.49602524e-01 7.50763451e-01] [2.49602524e-01 7.50397476e-01 7.50763451e-01] [2.49602524e-01 2.49602524e-01 7.50763451e-01] [7.50397476e-01 7.50397476e-01 7.50763451e-01]] cellpar = Cell([[5.703842174214121, -9.803290088532333e-37, 5.155298175383141e-32], [7.330483872828039e-36, 5.703842174214119, -1.509000559045243e-17], [9.929604536305722e-33, -1.609698982672195e-17, 5.723190641729612]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.18066103e-09 1.18066103e-09 6.99716208e-09] [-1.18066103e-09 -1.18066103e-09 6.99716208e-09] [-1.18066103e-09 1.18066103e-09 6.99716208e-09] [ 1.18066103e-09 -1.18066103e-09 6.99716208e-09] [-1.18066103e-09 1.18066103e-09 -6.99716208e-09] [ 1.18066103e-09 -1.18066103e-09 -6.99716208e-09] [ 1.18066103e-09 1.18066103e-09 -6.99716208e-09] [-1.18066103e-09 -1.18066103e-09 -6.99716208e-09]] stress = [ 1.45408807e-10 1.45408807e-10 2.14711385e-10 5.97552527e-26 -3.77585012e-34 -9.68101202e-50] energy per atom = -4.359323315574825 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0