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 12:30:00 -95.522341 1.738108 BFGS: 1 12:30:00 -95.817833 1.620929 BFGS: 2 12:30:01 -96.201310 1.449789 BFGS: 3 12:30:01 -96.501841 1.309261 BFGS: 4 12:30:02 -96.767833 1.212291 BFGS: 5 12:30:02 -97.008713 1.176774 BFGS: 6 12:30:02 -97.226123 1.135807 BFGS: 7 12:30:03 -97.418991 1.087840 BFGS: 8 12:30:03 -97.585967 1.033758 BFGS: 9 12:30:03 -97.726556 0.974661 BFGS: 10 12:30:04 -97.840638 0.912575 BFGS: 11 12:30:04 -97.927904 0.850564 BFGS: 12 12:30:04 -97.993965 0.789381 BFGS: 13 12:30:04 -98.045020 0.729574 BFGS: 14 12:30:05 -98.086755 0.671593 BFGS: 15 12:30:05 -98.123498 0.615697 BFGS: 16 12:30:06 -98.157759 0.562070 BFGS: 17 12:30:06 -98.190446 0.511060 BFGS: 18 12:30:06 -98.221418 0.462738 BFGS: 19 12:30:07 -98.250213 0.417206 BFGS: 20 12:30:07 -98.276610 0.374491 BFGS: 21 12:30:07 -98.300971 0.334476 BFGS: 22 12:30:07 -98.324168 0.295974 BFGS: 23 12:30:08 -98.347253 0.260049 BFGS: 24 12:30:08 -98.370907 0.258246 BFGS: 25 12:30:08 -98.395103 0.255832 BFGS: 26 12:30:09 -98.419484 0.253718 BFGS: 27 12:30:09 -98.443009 0.252794 BFGS: 28 12:30:09 -98.464060 0.253947 BFGS: 29 12:30:10 -98.480899 0.257966 BFGS: 30 12:30:10 -98.492405 0.265784 BFGS: 31 12:30:10 -98.498624 0.278338 BFGS: 32 12:30:10 -98.502297 0.288300 BFGS: 33 12:30:11 -98.512461 0.313364 BFGS: 34 12:30:11 -98.522653 0.324656 BFGS: 35 12:30:11 -98.534673 0.314289 BFGS: 36 12:30:12 -98.546044 0.290262 BFGS: 37 12:30:12 -98.557380 0.261880 BFGS: 38 12:30:12 -98.568482 0.232728 BFGS: 39 12:30:13 -98.579146 0.204174 BFGS: 40 12:30:13 -98.589269 0.177949 BFGS: 41 12:30:13 -98.598821 0.176711 BFGS: 42 12:30:13 -98.607810 0.171951 BFGS: 43 12:30:14 -98.616259 0.164159 BFGS: 44 12:30:14 -98.624186 0.153701 BFGS: 45 12:30:14 -98.631598 0.140890 BFGS: 46 12:30:15 -98.638498 0.126230 BFGS: 47 12:30:15 -98.644895 0.110144 BFGS: 48 12:30:15 -98.650790 0.093369 BFGS: 49 12:30:16 -98.656165 0.086239 BFGS: 50 12:30:16 -98.660993 0.093107 BFGS: 51 12:30:16 -98.665235 0.099869 BFGS: 52 12:30:16 -98.668844 0.106361 BFGS: 53 12:30:17 -98.671788 0.112341 BFGS: 54 12:30:17 -98.673806 0.115783 BFGS: 55 12:30:17 -98.675262 0.115308 BFGS: 56 12:30:18 -98.677331 0.111950 BFGS: 57 12:30:18 -98.678757 0.109252 BFGS: 58 12:30:18 -98.680275 0.108387 BFGS: 59 12:30:19 -98.682417 0.110125 BFGS: 60 12:30:19 -98.686459 0.115504 BFGS: 61 12:30:19 -98.690511 0.125102 BFGS: 62 12:30:19 -98.694261 0.138590 BFGS: 63 12:30:20 -98.697997 0.144951 BFGS: 64 12:30:20 -98.701786 0.146584 BFGS: 65 12:30:20 -98.705636 0.144672 BFGS: 66 12:30:20 -98.709537 0.139891 BFGS: 67 12:30:21 -98.713463 0.132664 BFGS: 68 12:30:21 -98.717374 0.123304 BFGS: 69 12:30:21 -98.721217 0.112135 BFGS: 70 12:30:22 -98.724938 0.099240 BFGS: 71 12:30:22 -98.728462 0.084708 BFGS: 72 12:30:22 -98.731687 0.068467 BFGS: 73 12:30:22 -98.734487 0.050342 BFGS: 74 12:30:23 -98.736683 0.040715 BFGS: 75 12:30:23 -98.737985 0.029261 BFGS: 76 12:30:23 -98.738230 0.022588 BFGS: 77 12:30:24 -98.738505 0.015318 BFGS: 78 12:30:24 -98.738606 0.009451 BFGS: 79 12:30:24 -98.738638 0.003987 BFGS: 80 12:30:25 -98.738650 0.001698 BFGS: 81 12:30:25 -98.738655 0.000646 BFGS: 82 12:30:25 -98.738656 0.000496 BFGS: 83 12:30:26 -98.738656 0.000371 BFGS: 84 12:30:26 -98.738656 0.000198 BFGS: 85 12:30:26 -98.738656 0.000058 BFGS: 86 12:30:27 -98.738656 0.000018 BFGS: 87 12:30:27 -98.738656 0.000011 BFGS: 88 12:30:27 -98.738656 0.000006 BFGS: 89 12:30:28 -98.738656 0.000003 BFGS: 90 12:30:28 -98.738656 0.000001 BFGS: 91 12:30:28 -98.738656 0.000000 BFGS: 92 12:30:29 -98.738656 0.000000 BFGS: 93 12:30:29 -98.738656 0.000000 BFGS: 94 12:30:30 -98.738656 0.000000 BFGS: 95 12:30:30 -98.738656 0.000000 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