element(s): ['Fe', 'Ni'] AFLOW prototype label: AB2_cF24_227_a_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6153'] model name: EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[6.6153, 0, 0], [0, 6.6153, 0], [0, 0, 6.6153]] ========================================= Step Time Energy fmax BFGS: 0 13:01:29 -98.277363 0.840462 BFGS: 1 13:01:29 -98.307278 0.820537 BFGS: 2 13:01:30 -98.424042 0.735928 BFGS: 3 13:01:30 -98.527930 0.648847 BFGS: 4 13:01:30 -98.618568 0.559252 BFGS: 5 13:01:30 -98.695585 0.467223 BFGS: 6 13:01:30 -98.758608 0.372676 BFGS: 7 13:01:30 -98.807262 0.275640 BFGS: 8 13:01:30 -98.841174 0.176109 BFGS: 9 13:01:30 -98.859970 0.074077 BFGS: 10 13:01:30 -98.863932 0.001556 BFGS: 11 13:01:31 -98.863934 0.000014 BFGS: 12 13:01:31 -98.863934 0.000000 Minimization converged after 12 steps. Maximum force component: 4.8011556405606535e-31 eV/Angstrom Maximum stress component: 1.492759377094036e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 3.22645095e-33 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01]] cellpar = Cell([[6.491933684848918, -5.934020214541138e-33, 2.2329852013390192e-33], [-4.790401777083722e-33, 6.491933684848918, 1.2104575955290717e-17], [-1.1849689327887864e-32, 1.2104575955290732e-17, 6.491933684848918]]) forces = [[ 2.83401548e-32 1.16694755e-32 3.33413586e-33] [-4.16766983e-32 1.18778590e-32 1.66706793e-33] [ 3.41748926e-32 -7.83521927e-32 -1.25030095e-32] [-2.66730869e-32 -6.66827172e-33 4.16766983e-33] [ 1.66706793e-32 6.66827172e-33 -1.14610920e-33] [ 8.33533965e-33 -4.66779021e-32 4.66779021e-32] [ 3.91500484e-32 8.90839425e-33 1.41700774e-32] [ 4.66779021e-32 -8.33533965e-33 3.33413586e-33] [ 2.66730869e-32 -3.66754945e-32 -1.03358212e-31] [-4.66779021e-32 2.20052967e-31 4.66779021e-32] [-2.65897335e-31 3.03406363e-31 6.83497852e-32] [-5.66803096e-32 -2.52248216e-31 -5.16791059e-32] [ 1.33365434e-31 -4.80115564e-31 -8.95202507e-49] [ 1.63372657e-31 3.13408771e-31 -1.75042133e-32] [-2.00048152e-31 -2.26721239e-31 1.60038521e-31] [ 8.00192607e-32 -1.33365434e-32 -8.00192607e-32] [-5.00120379e-32 4.55317929e-31 -1.73375065e-31] [ 2.00048152e-31 1.81710404e-31 -6.66827172e-32] [ 1.06692348e-31 -1.73375065e-31 4.13432847e-31] [-1.20028891e-31 3.66754945e-31 8.66875324e-32] [ 8.00192607e-32 2.83401548e-32 -1.27113930e-31] [-5.33461738e-32 -2.93403956e-31 -2.26721239e-31] [-1.36491187e-31 -3.93428032e-31 -2.00881686e-31] [-4.00096303e-32 -2.73534099e-49 -1.46701978e-31]] stress = [-1.49275938e-10 -1.49275938e-10 -1.49275938e-10 8.98656377e-27 -4.04909755e-59 1.12934026e-59] energy per atom = -4.09502909384029 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0