element(s): ['Al', 'Fe'] 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: ['7.0562'] model name: EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[7.0562, 0, 0], [0, 7.0562, 0], [0, 0, 7.0562]] ========================================= Step Time Energy fmax BFGS: 0 14:00:19 -87.968658 1.601607 BFGS: 1 14:00:19 -88.078220 1.590723 BFGS: 2 14:00:19 -88.315012 1.566371 BFGS: 3 14:00:20 -88.548094 1.541247 BFGS: 4 14:00:20 -88.777345 1.515296 BFGS: 5 14:00:20 -89.002639 1.488480 BFGS: 6 14:00:21 -89.223844 1.460763 BFGS: 7 14:00:22 -89.440820 1.432085 BFGS: 8 14:00:22 -89.653420 1.402414 BFGS: 9 14:00:23 -89.861491 1.371680 BFGS: 10 14:00:23 -90.064871 1.339861 BFGS: 11 14:00:24 -90.263391 1.306875 BFGS: 12 14:00:24 -90.456875 1.272690 BFGS: 13 14:00:24 -90.645136 1.237242 BFGS: 14 14:00:25 -90.827980 1.200452 BFGS: 15 14:00:25 -91.005188 1.161969 BFGS: 16 14:00:25 -91.176466 1.121386 BFGS: 17 14:00:26 -91.341497 1.078660 BFGS: 18 14:00:26 -91.499953 1.033699 BFGS: 19 14:00:26 -91.651493 0.986447 BFGS: 20 14:00:26 -91.795779 0.937023 BFGS: 21 14:00:26 -91.932498 0.885567 BFGS: 22 14:00:26 -92.061349 0.832130 BFGS: 23 14:00:26 -92.182040 0.776759 BFGS: 24 14:00:26 -92.294282 0.719496 BFGS: 25 14:00:27 -92.397795 0.660367 BFGS: 26 14:00:27 -92.492302 0.599421 BFGS: 27 14:00:27 -92.577529 0.536632 BFGS: 28 14:00:27 -92.653203 0.472037 BFGS: 29 14:00:27 -92.719051 0.405664 BFGS: 30 14:00:27 -92.774822 0.337678 BFGS: 31 14:00:28 -92.820276 0.268099 BFGS: 32 14:00:28 -92.855171 0.196888 BFGS: 33 14:00:29 -92.879261 0.124038 BFGS: 34 14:00:29 -92.892296 0.049489 BFGS: 35 14:00:29 -92.894719 0.000950 BFGS: 36 14:00:29 -92.894720 0.000009 BFGS: 37 14:00:30 -92.894720 0.000000 Minimization converged after 37 steps. Maximum force component: 6.598170999198621e-31 eV/Angstrom Maximum stress component: 3.737857468319253e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 1.86181449e-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([[6.554782375870142, 7.935396761050343e-33, -2.344002557350845e-33], [2.5705604969530506e-33, 6.554782375870142, 1.5305998066787672e-17], [2.3580304232384184e-33, 1.530599806678764e-17, 6.554782375870142]]) forces = [[-2.18816895e-32 -3.36641378e-33 1.34656551e-32] [ 4.03969653e-32 2.01984827e-32 -2.01984827e-32] [-1.68320689e-33 2.35648964e-32 5.04962066e-33] [ 3.36641378e-33 -5.04962066e-33 -1.68320689e-33] [-1.98626405e-65 -3.36641378e-32 -1.85152758e-32] [ 1.00992413e-32 1.34656551e-32 3.02977240e-32] [ 4.71297929e-32 -3.19809309e-32 2.27232930e-32] [-1.34656551e-32 -1.68320689e-32 2.69313102e-32] [ 1.07725241e-31 1.61587861e-31 2.96244412e-31] [-1.88519171e-31 -2.42381792e-31 1.07725241e-31] [ 2.69313102e-32 2.69313102e-31 -1.88519171e-31] [ 2.01984827e-31 -8.07939306e-32 -1.34656551e-31] [-2.42381792e-31 -2.69313102e-32 -2.69313102e-32] [-4.03969653e-31 -5.38626204e-32 -1.61587861e-31] [ 1.58423022e-65 4.03969653e-32 9.43304960e-50] [ 1.88519171e-31 1.34656551e-31 1.61587861e-31] [-2.96244412e-31 1.25773995e-49 5.38626204e-32] [-2.96244412e-31 -4.40208981e-49 -1.88519171e-31] [-2.42381792e-31 3.77038343e-31 -4.03969653e-32] [ 2.28916137e-31 3.50107033e-31 -2.42381792e-31] [ 9.42595857e-32 2.28916137e-31 1.07725241e-31] [-1.61587861e-31 -1.61587861e-31 -1.88519171e-31] [-4.57832273e-31 6.59817100e-31 3.50107033e-31] [ 1.68320689e-31 8.07939306e-32 2.15450482e-31]] stress = [-3.73785747e-10 -3.73785747e-10 -3.73785747e-10 4.60658168e-28 1.19534333e-34 1.42008353e-52] energy per atom = -3.870613347215565 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0