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 09:08:30 -63.929929 1.023751 BFGS: 1 09:08:30 -63.998051 0.847381 BFGS: 2 09:08:30 -64.180003 0.554060 BFGS: 3 09:08:31 -64.296860 0.584391 BFGS: 4 09:08:31 -64.359003 0.448492 BFGS: 5 09:08:31 -64.377793 0.267276 BFGS: 6 09:08:31 -64.390125 0.134544 BFGS: 7 09:08:31 -64.391611 0.130651 BFGS: 8 09:08:31 -64.392635 0.129975 BFGS: 9 09:08:31 -64.394484 0.128248 BFGS: 10 09:08:31 -64.399224 0.133778 BFGS: 11 09:08:31 -64.406341 0.177891 BFGS: 12 09:08:31 -64.413296 0.183564 BFGS: 13 09:08:31 -64.419856 0.165242 BFGS: 14 09:08:31 -64.425443 0.129327 BFGS: 15 09:08:31 -64.429437 0.079393 BFGS: 16 09:08:31 -64.431270 0.055923 BFGS: 17 09:08:31 -64.431447 0.058444 BFGS: 18 09:08:31 -64.431894 0.060532 BFGS: 19 09:08:31 -64.432495 0.060395 BFGS: 20 09:08:31 -64.434161 0.093878 BFGS: 21 09:08:31 -64.437713 0.146931 BFGS: 22 09:08:31 -64.441211 0.182499 BFGS: 23 09:08:31 -64.444766 0.215288 BFGS: 24 09:08:31 -64.449341 0.227400 BFGS: 25 09:08:31 -64.455262 0.232790 BFGS: 26 09:08:31 -64.462038 0.231777 BFGS: 27 09:08:31 -64.469360 0.227646 BFGS: 28 09:08:31 -64.476902 0.222442 BFGS: 29 09:08:31 -64.484409 0.218160 BFGS: 30 09:08:31 -64.491716 0.213838 BFGS: 31 09:08:31 -64.498797 0.208686 BFGS: 32 09:08:31 -64.505557 0.201216 BFGS: 33 09:08:31 -64.511895 0.190538 BFGS: 34 09:08:31 -64.517693 0.175917 BFGS: 35 09:08:31 -64.522807 0.156098 BFGS: 36 09:08:31 -64.527063 0.129172 BFGS: 37 09:08:31 -64.530215 0.091567 BFGS: 38 09:08:31 -64.531833 0.038185 BFGS: 39 09:08:31 -64.532033 0.037223 BFGS: 40 09:08:31 -64.532210 0.035769 BFGS: 41 09:08:31 -64.532242 0.032928 BFGS: 42 09:08:31 -64.532350 0.029841 BFGS: 43 09:08:31 -64.532689 0.020831 BFGS: 44 09:08:31 -64.533255 0.019419 BFGS: 45 09:08:31 -64.533827 0.013290 BFGS: 46 09:08:31 -64.534090 0.004184 BFGS: 47 09:08:31 -64.534127 0.001274 BFGS: 48 09:08:31 -64.534129 0.000132 BFGS: 49 09:08:31 -64.534129 0.000006 BFGS: 50 09:08:31 -64.534129 0.000000 BFGS: 51 09:08:31 -64.534129 0.000000 BFGS: 52 09:08:31 -64.534129 0.000000 Minimization converged after 52 steps. Maximum force component: 9.595257040984465e-09 eV/Angstrom Maximum stress component: 4.3203460000773515e-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 5.96916261e-35 5.00000000e-01] [2.70311803e-01 8.51057910e-35 5.00000000e-01] [2.29688197e-01 5.00000000e-01 5.00000000e-01] [7.70311803e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 7.52304871e-37] [7.50000000e-01 2.50000000e-01 1.59171004e-36] [2.50000000e-01 7.50000000e-01 5.15920338e-37] [0.00000000e+00 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([[7.260860081317716, -3.6468737601728e-37, 0.0], [-1.332375355605535e-36, 7.089055456141919, 0.0], [0.0, 0.0, 3.7348306445418444]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.59525704e-09 1.69297500e-31 7.19302218e-34] [-9.59525704e-09 4.81935896e-46 0.00000000e+00] [ 9.59525704e-09 1.74758710e-31 1.43860444e-33] [-9.59525704e-09 4.81935896e-46 3.59651109e-34] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.46116778e-31 1.74758710e-31 0.00000000e+00] [-3.57988041e-31 -2.18448387e-32 0.00000000e+00] [ 5.36982062e-31 1.74758710e-31 0.00000000e+00] [-5.03420683e-31 -2.75791088e-31 0.00000000e+00] [-5.40863934e-46 2.87772841e-09 0.00000000e+00] [ 5.40863934e-46 -2.87772841e-09 3.59651109e-34] [-5.40863934e-46 2.87772841e-09 0.00000000e+00] [ 5.40863934e-46 -2.87772841e-09 0.00000000e+00]] stress = [-2.97699357e-12 -4.32034600e-10 -1.35738091e-10 0.00000000e+00 0.00000000e+00 7.68434018e-47] energy per atom = -4.033383033249241 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0