element(s): ['Al', 'Fe'] AFLOW prototype label: A6B_oC28_63_efg_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.412', '0.86577172', '1.1859822', '0.54396069', '0.67622092', '0.85606571', '0.10034383', '0.1825635', '0.21366867'] model name: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Fe'] representative atom coordinates = [[0.67622092 0. 0. ] [0. 0.85606571 0.10034383] [0.6825635 0.71366867 0.25 ] [0. 0.54396069 0.25 ]] spacegroup = 63 cell = [[7.412, 0, 0], [0, 6.4171, 0], [0, 0, 8.7905]] ========================================= Step Time Energy fmax BFGS: 0 17:00:09 -95.522341 1.7381 BFGS: 1 17:00:10 -95.817833 1.6209 BFGS: 2 17:00:10 -96.201310 1.4498 BFGS: 3 17:00:10 -96.501841 1.3093 BFGS: 4 17:00:10 -96.767833 1.2123 BFGS: 5 17:00:10 -97.008713 1.1768 BFGS: 6 17:00:10 -97.226123 1.1358 BFGS: 7 17:00:10 -97.418991 1.0878 BFGS: 8 17:00:10 -97.585967 1.0338 BFGS: 9 17:00:10 -97.726556 0.9747 BFGS: 10 17:00:10 -97.840638 0.9126 BFGS: 11 17:00:10 -97.927904 0.8506 BFGS: 12 17:00:10 -97.993965 0.7894 BFGS: 13 17:00:10 -98.045020 0.7296 BFGS: 14 17:00:10 -98.086755 0.6716 BFGS: 15 17:00:10 -98.123498 0.6157 BFGS: 16 17:00:10 -98.157759 0.5621 BFGS: 17 17:00:10 -98.190446 0.5111 BFGS: 18 17:00:10 -98.221418 0.4627 BFGS: 19 17:00:10 -98.250213 0.4172 BFGS: 20 17:00:10 -98.276610 0.3745 BFGS: 21 17:00:10 -98.300971 0.3345 BFGS: 22 17:00:10 -98.324168 0.2960 BFGS: 23 17:00:11 -98.347253 0.2600 BFGS: 24 17:00:11 -98.370907 0.2582 BFGS: 25 17:00:11 -98.395103 0.2558 BFGS: 26 17:00:11 -98.419484 0.2537 BFGS: 27 17:00:11 -98.443009 0.2528 BFGS: 28 17:00:11 -98.464060 0.2539 BFGS: 29 17:00:11 -98.480899 0.2580 BFGS: 30 17:00:11 -98.492405 0.2658 BFGS: 31 17:00:11 -98.498624 0.2783 BFGS: 32 17:00:11 -98.502297 0.2883 BFGS: 33 17:00:11 -98.512461 0.3134 BFGS: 34 17:00:11 -98.522653 0.3247 BFGS: 35 17:00:12 -98.534673 0.3143 BFGS: 36 17:00:12 -98.546044 0.2903 BFGS: 37 17:00:12 -98.557380 0.2619 BFGS: 38 17:00:12 -98.568482 0.2327 BFGS: 39 17:00:12 -98.579146 0.2042 BFGS: 40 17:00:12 -98.589269 0.1779 BFGS: 41 17:00:12 -98.598821 0.1767 BFGS: 42 17:00:12 -98.607810 0.1720 BFGS: 43 17:00:12 -98.616259 0.1642 BFGS: 44 17:00:12 -98.624186 0.1537 BFGS: 45 17:00:12 -98.631598 0.1409 BFGS: 46 17:00:13 -98.638498 0.1262 BFGS: 47 17:00:13 -98.644895 0.1101 BFGS: 48 17:00:13 -98.650790 0.0934 BFGS: 49 17:00:13 -98.656165 0.0862 BFGS: 50 17:00:13 -98.660993 0.0931 BFGS: 51 17:00:13 -98.665235 0.0999 BFGS: 52 17:00:13 -98.668844 0.1064 BFGS: 53 17:00:13 -98.671788 0.1123 BFGS: 54 17:00:13 -98.673806 0.1158 BFGS: 55 17:00:13 -98.675262 0.1153 BFGS: 56 17:00:13 -98.677331 0.1119 BFGS: 57 17:00:13 -98.678757 0.1093 BFGS: 58 17:00:13 -98.680275 0.1084 BFGS: 59 17:00:14 -98.682417 0.1101 BFGS: 60 17:00:14 -98.686459 0.1155 BFGS: 61 17:00:14 -98.690511 0.1251 BFGS: 62 17:00:14 -98.694261 0.1386 BFGS: 63 17:00:14 -98.697997 0.1450 BFGS: 64 17:00:14 -98.701786 0.1466 BFGS: 65 17:00:14 -98.705636 0.1447 BFGS: 66 17:00:14 -98.709537 0.1399 BFGS: 67 17:00:14 -98.713463 0.1327 BFGS: 68 17:00:14 -98.717374 0.1233 BFGS: 69 17:00:14 -98.721217 0.1121 BFGS: 70 17:00:14 -98.724938 0.0992 BFGS: 71 17:00:14 -98.728462 0.0847 BFGS: 72 17:00:15 -98.731687 0.0685 BFGS: 73 17:00:15 -98.734487 0.0503 BFGS: 74 17:00:15 -98.736683 0.0407 BFGS: 75 17:00:15 -98.737985 0.0293 BFGS: 76 17:00:15 -98.738230 0.0226 BFGS: 77 17:00:15 -98.738505 0.0153 BFGS: 78 17:00:15 -98.738606 0.0095 BFGS: 79 17:00:15 -98.738638 0.0040 BFGS: 80 17:00:15 -98.738650 0.0017 BFGS: 81 17:00:15 -98.738655 0.0006 BFGS: 82 17:00:15 -98.738656 0.0005 BFGS: 83 17:00:15 -98.738656 0.0004 BFGS: 84 17:00:15 -98.738656 0.0002 BFGS: 85 17:00:16 -98.738656 0.0001 BFGS: 86 17:00:16 -98.738656 0.0000 BFGS: 87 17:00:16 -98.738656 0.0000 BFGS: 88 17:00:16 -98.738656 0.0000 BFGS: 89 17:00:16 -98.738656 0.0000 BFGS: 90 17:00:16 -98.738656 0.0000 BFGS: 91 17:00:16 -98.738656 0.0000 BFGS: 92 17:00:16 -98.738656 0.0000 BFGS: 93 17:00:16 -98.738656 0.0000 BFGS: 94 17:00:16 -98.738656 0.0000 BFGS: 95 17:00:16 -98.738656 0.0000 Minimization converged after 95 steps. Maximum force component: 3.0095453505869525e-09 eV/Angstrom Maximum stress component: 3.785099935857105e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[6.81424714e-01 8.17847899e-35 7.42149829e-34] [3.18575286e-01 0.00000000e+00 5.00000000e-01] [1.81424714e-01 5.00000000e-01 7.32285225e-34] [8.18575286e-01 5.00000000e-01 5.00000000e-01] [3.18575286e-01 0.00000000e+00 0.00000000e+00] [6.81424714e-01 0.00000000e+00 5.00000000e-01] [8.18575286e-01 5.00000000e-01 0.00000000e+00] [1.81424714e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 8.50030932e-01 1.05619843e-01] [0.00000000e+00 1.49969068e-01 6.05619843e-01] [0.00000000e+00 8.50030932e-01 3.94380157e-01] [4.69019950e-36 1.49969068e-01 8.94380157e-01] [5.00000000e-01 3.50030932e-01 1.05619843e-01] [5.00000000e-01 6.49969068e-01 6.05619843e-01] [5.00000000e-01 3.50030932e-01 3.94380157e-01] [5.00000000e-01 6.49969068e-01 8.94380157e-01] [6.98855303e-01 6.88729589e-01 2.50000000e-01] [3.01144697e-01 3.11270411e-01 7.50000000e-01] [3.01144697e-01 6.88729589e-01 2.50000000e-01] [6.98855303e-01 3.11270411e-01 7.50000000e-01] [1.98855303e-01 1.88729589e-01 2.50000000e-01] [8.01144697e-01 8.11270411e-01 7.50000000e-01] [8.01144697e-01 1.88729589e-01 2.50000000e-01] [1.98855303e-01 8.11270411e-01 7.50000000e-01] [0.00000000e+00 5.06376444e-01 2.50000000e-01] [3.29138867e-37 4.93623556e-01 7.50000000e-01] [5.00000000e-01 6.37644409e-03 2.50000000e-01] [5.00000000e-01 9.93623556e-01 7.50000000e-01]] cellpar = Cell([[7.802248397069137, 9.80569998834888e-37, 0.0], [-5.795485796834827e-37, 6.235415438140563, 0.0], [0.0, 0.0, 9.55616948515326]]) forces = [[-1.16258100e-10 3.84287146e-32 0.00000000e+00] [ 1.16258100e-10 1.46110710e-47 0.00000000e+00] [-1.16258100e-10 -1.46110710e-47 0.00000000e+00] [ 1.16258100e-10 1.46110710e-47 0.00000000e+00] [ 1.16258100e-10 -3.84287146e-32 0.00000000e+00] [-1.16258100e-10 -1.46110710e-47 0.00000000e+00] [ 1.16258100e-10 1.46110710e-47 0.00000000e+00] [-1.16258100e-10 -1.46110710e-47 0.00000000e+00] [ 4.18457051e-47 -4.50221715e-10 8.77637994e-10] [-4.18457051e-47 4.50221715e-10 8.77637994e-10] [ 4.18457051e-47 -4.50221715e-10 -8.77637994e-10] [-4.18457051e-47 4.50221715e-10 -8.77637994e-10] [ 4.18457051e-47 -4.50221715e-10 8.77637994e-10] [-4.18457051e-47 4.50221715e-10 8.77637994e-10] [ 4.18457051e-47 -4.50221715e-10 -8.77637994e-10] [-4.18457051e-47 4.50221715e-10 -8.77637994e-10] [ 2.58592419e-10 9.41961812e-10 0.00000000e+00] [-2.58592419e-10 -9.41961812e-10 0.00000000e+00] [-2.58592419e-10 9.41961812e-10 0.00000000e+00] [ 2.58592419e-10 -9.41961812e-10 0.00000000e+00] [ 2.58592419e-10 9.41961812e-10 0.00000000e+00] [-2.58592419e-10 -9.41961812e-10 0.00000000e+00] [-2.58592419e-10 9.41961812e-10 0.00000000e+00] [ 2.58592419e-10 -9.41961812e-10 0.00000000e+00] [ 2.79721175e-46 -3.00954535e-09 0.00000000e+00] [-2.79721175e-46 3.00954535e-09 0.00000000e+00] [ 2.79721175e-46 -3.00954535e-09 0.00000000e+00] [-2.79721175e-46 3.00954535e-09 0.00000000e+00]] stress = [3.78509994e-10 1.46069236e-10 1.75329667e-10 0.00000000e+00 0.00000000e+00 2.65093782e-47] energy per atom = -3.526380579298977 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0