element(s): ['Al', 'Ni'] AFLOW prototype label: A3B5_oC16_65_ah_bej Parameter names: ['a', 'b/a', 'c/a', 'x4', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4432', '0.87731083', '0.50173313', '0.71933153', '0.77797272'] model name: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.71933153 0. 0.5 ] [0.5 0. 0. ] [0.25 0.25 0. ] [0. 0.77797272 0.5 ]] spacegroup = 65 cell = [[7.4432, 0, 0], [0, 6.53, 0], [0, 0, 3.7345]] ========================================= Step Time Energy fmax BFGS: 0 11:20:53 -63.929929 1.023751 BFGS: 1 11:20:53 -63.998051 0.847381 BFGS: 2 11:20:53 -64.180003 0.554060 BFGS: 3 11:20:53 -64.296860 0.584391 BFGS: 4 11:20:53 -64.359003 0.448492 BFGS: 5 11:20:53 -64.377793 0.267276 BFGS: 6 11:20:53 -64.390125 0.134544 BFGS: 7 11:20:53 -64.391611 0.130651 BFGS: 8 11:20:53 -64.392635 0.129975 BFGS: 9 11:20:53 -64.394484 0.128248 BFGS: 10 11:20:53 -64.399224 0.133778 BFGS: 11 11:20:53 -64.406341 0.177891 BFGS: 12 11:20:53 -64.413296 0.183564 BFGS: 13 11:20:53 -64.419856 0.165242 BFGS: 14 11:20:53 -64.425443 0.129327 BFGS: 15 11:20:53 -64.429437 0.079393 BFGS: 16 11:20:53 -64.431270 0.055923 BFGS: 17 11:20:53 -64.431447 0.058444 BFGS: 18 11:20:53 -64.431894 0.060532 BFGS: 19 11:20:53 -64.432495 0.060395 BFGS: 20 11:20:53 -64.434161 0.093878 BFGS: 21 11:20:53 -64.437713 0.146931 BFGS: 22 11:20:53 -64.441211 0.182499 BFGS: 23 11:20:53 -64.444766 0.215288 BFGS: 24 11:20:53 -64.449341 0.227400 BFGS: 25 11:20:53 -64.455262 0.232790 BFGS: 26 11:20:53 -64.462038 0.231777 BFGS: 27 11:20:53 -64.469360 0.227646 BFGS: 28 11:20:53 -64.476902 0.222442 BFGS: 29 11:20:53 -64.484409 0.218160 BFGS: 30 11:20:53 -64.491716 0.213838 BFGS: 31 11:20:53 -64.498797 0.208686 BFGS: 32 11:20:53 -64.505557 0.201216 BFGS: 33 11:20:53 -64.511895 0.190538 BFGS: 34 11:20:53 -64.517693 0.175917 BFGS: 35 11:20:53 -64.522807 0.156098 BFGS: 36 11:20:53 -64.527063 0.129172 BFGS: 37 11:20:53 -64.530215 0.091567 BFGS: 38 11:20:53 -64.531833 0.038185 BFGS: 39 11:20:53 -64.532033 0.037223 BFGS: 40 11:20:53 -64.532210 0.035769 BFGS: 41 11:20:53 -64.532242 0.032928 BFGS: 42 11:20:53 -64.532350 0.029841 BFGS: 43 11:20:53 -64.532689 0.020831 BFGS: 44 11:20:53 -64.533255 0.019419 BFGS: 45 11:20:53 -64.533827 0.013290 BFGS: 46 11:20:53 -64.534090 0.004184 BFGS: 47 11:20:53 -64.534127 0.001274 BFGS: 48 11:20:53 -64.534129 0.000132 BFGS: 49 11:20:53 -64.534129 0.000006 BFGS: 50 11:20:53 -64.534129 0.000000 BFGS: 51 11:20:53 -64.534129 0.000000 BFGS: 52 11:20:53 -64.534129 0.000000 Minimization converged after 52 steps. Maximum force component: 9.595254594590683e-09 eV/Angstrom Maximum stress component: 4.3203468634614927e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [7.29688197e-01 0.00000000e+00 5.00000000e-01] [2.70311803e-01 4.51389831e-36 5.00000000e-01] [2.29688197e-01 5.00000000e-01 5.00000000e-01] [7.70311803e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.35641822e-53 0.00000000e+00] [2.30066125e-53 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 2.18565611e-37] [7.50000000e-01 7.50000000e-01 2.65176430e-37] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [1.89548374e-37 7.56736963e-01 5.00000000e-01] [0.00000000e+00 2.43263037e-01 5.00000000e-01] [5.00000000e-01 2.56736963e-01 5.00000000e-01] [5.00000000e-01 7.43263037e-01 5.00000000e-01]] cellpar = Cell([[7.260860081317717, 6.403454822685136e-37, 0.0], [-1.4164536386409055e-36, 7.089055456141918, 0.0], [0.0, 0.0, 3.734830644541844]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.59525459e-09 8.46219024e-46 0.00000000e+00] [-9.59525459e-09 -8.46219024e-46 0.00000000e+00] [ 9.59525459e-09 8.46219024e-46 0.00000000e+00] [-9.59525459e-09 -8.46219024e-46 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.57988041e-31 -3.49517419e-31 0.00000000e+00] [ 7.15976082e-31 3.05827742e-31 0.00000000e+00] [-6.98365562e-68 3.49517419e-31 0.00000000e+00] [ 4.47485051e-31 -2.73060484e-31 0.00000000e+00] [-5.74994800e-46 2.87772922e-09 0.00000000e+00] [ 5.74994800e-46 -2.87772922e-09 0.00000000e+00] [-5.74994800e-46 2.87772922e-09 0.00000000e+00] [ 5.74994800e-46 -2.87772922e-09 0.00000000e+00]] stress = [-2.97700165e-12 -4.32034686e-10 -1.35738194e-10 0.00000000e+00 0.00000000e+00 8.16925466e-47] energy per atom = -4.03338303324924 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0