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 15:51:25 -95.522341 1.738108 BFGS: 1 15:51:25 -95.817833 1.620929 BFGS: 2 15:51:25 -96.201310 1.449789 BFGS: 3 15:51:25 -96.501841 1.309261 BFGS: 4 15:51:25 -96.767833 1.212291 BFGS: 5 15:51:25 -97.008713 1.176774 BFGS: 6 15:51:25 -97.226123 1.135807 BFGS: 7 15:51:25 -97.418991 1.087840 BFGS: 8 15:51:25 -97.585967 1.033758 BFGS: 9 15:51:25 -97.726556 0.974661 BFGS: 10 15:51:25 -97.840638 0.912575 BFGS: 11 15:51:25 -97.927904 0.850564 BFGS: 12 15:51:25 -97.993965 0.789381 BFGS: 13 15:51:25 -98.045020 0.729574 BFGS: 14 15:51:25 -98.086755 0.671593 BFGS: 15 15:51:25 -98.123498 0.615697 BFGS: 16 15:51:25 -98.157759 0.562070 BFGS: 17 15:51:25 -98.190446 0.511060 BFGS: 18 15:51:25 -98.221418 0.462738 BFGS: 19 15:51:25 -98.250213 0.417206 BFGS: 20 15:51:26 -98.276610 0.374491 BFGS: 21 15:51:26 -98.300971 0.334476 BFGS: 22 15:51:26 -98.324168 0.295974 BFGS: 23 15:51:26 -98.347253 0.260049 BFGS: 24 15:51:26 -98.370907 0.258246 BFGS: 25 15:51:26 -98.395103 0.255832 BFGS: 26 15:51:26 -98.419484 0.253718 BFGS: 27 15:51:26 -98.443009 0.252794 BFGS: 28 15:51:26 -98.464060 0.253947 BFGS: 29 15:51:26 -98.480899 0.257966 BFGS: 30 15:51:26 -98.492405 0.265784 BFGS: 31 15:51:26 -98.498624 0.278338 BFGS: 32 15:51:26 -98.502297 0.288300 BFGS: 33 15:51:26 -98.512461 0.313364 BFGS: 34 15:51:26 -98.522653 0.324656 BFGS: 35 15:51:26 -98.534673 0.314289 BFGS: 36 15:51:26 -98.546044 0.290262 BFGS: 37 15:51:26 -98.557380 0.261880 BFGS: 38 15:51:26 -98.568482 0.232728 BFGS: 39 15:51:26 -98.579146 0.204174 BFGS: 40 15:51:26 -98.589269 0.177949 BFGS: 41 15:51:26 -98.598821 0.176711 BFGS: 42 15:51:26 -98.607810 0.171951 BFGS: 43 15:51:26 -98.616259 0.164159 BFGS: 44 15:51:26 -98.624186 0.153701 BFGS: 45 15:51:26 -98.631598 0.140890 BFGS: 46 15:51:26 -98.638498 0.126230 BFGS: 47 15:51:26 -98.644895 0.110144 BFGS: 48 15:51:26 -98.650790 0.093369 BFGS: 49 15:51:26 -98.656165 0.086239 BFGS: 50 15:51:26 -98.660993 0.093107 BFGS: 51 15:51:26 -98.665235 0.099869 BFGS: 52 15:51:26 -98.668844 0.106361 BFGS: 53 15:51:26 -98.671788 0.112341 BFGS: 54 15:51:26 -98.673806 0.115783 BFGS: 55 15:51:26 -98.675262 0.115308 BFGS: 56 15:51:26 -98.677331 0.111950 BFGS: 57 15:51:27 -98.678757 0.109252 BFGS: 58 15:51:27 -98.680275 0.108387 BFGS: 59 15:51:27 -98.682417 0.110125 BFGS: 60 15:51:27 -98.686459 0.115504 BFGS: 61 15:51:27 -98.690511 0.125102 BFGS: 62 15:51:27 -98.694261 0.138590 BFGS: 63 15:51:27 -98.697997 0.144951 BFGS: 64 15:51:27 -98.701786 0.146584 BFGS: 65 15:51:27 -98.705636 0.144672 BFGS: 66 15:51:27 -98.709537 0.139891 BFGS: 67 15:51:27 -98.713463 0.132664 BFGS: 68 15:51:27 -98.717374 0.123304 BFGS: 69 15:51:27 -98.721217 0.112135 BFGS: 70 15:51:27 -98.724938 0.099240 BFGS: 71 15:51:27 -98.728462 0.084708 BFGS: 72 15:51:27 -98.731687 0.068467 BFGS: 73 15:51:27 -98.734487 0.050342 BFGS: 74 15:51:27 -98.736683 0.040715 BFGS: 75 15:51:27 -98.737985 0.029261 BFGS: 76 15:51:27 -98.738230 0.022588 BFGS: 77 15:51:27 -98.738505 0.015318 BFGS: 78 15:51:27 -98.738606 0.009451 BFGS: 79 15:51:28 -98.738638 0.003987 BFGS: 80 15:51:28 -98.738650 0.001698 BFGS: 81 15:51:28 -98.738655 0.000646 BFGS: 82 15:51:28 -98.738656 0.000496 BFGS: 83 15:51:28 -98.738656 0.000371 BFGS: 84 15:51:28 -98.738656 0.000198 BFGS: 85 15:51:28 -98.738656 0.000058 BFGS: 86 15:51:28 -98.738656 0.000018 BFGS: 87 15:51:28 -98.738656 0.000011 BFGS: 88 15:51:28 -98.738656 0.000006 BFGS: 89 15:51:28 -98.738656 0.000003 BFGS: 90 15:51:28 -98.738656 0.000001 BFGS: 91 15:51:28 -98.738656 0.000000 BFGS: 92 15:51:28 -98.738656 0.000000 BFGS: 93 15:51:28 -98.738656 0.000000 BFGS: 94 15:51:28 -98.738656 0.000000 BFGS: 95 15:51:28 -98.738656 0.000000 Minimization converged after 95 steps. Maximum force component: 3.009551128259672e-09 eV/Angstrom Maximum stress component: 3.785098455273593e-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 2.34262593e-35 0.00000000e+00] [3.18575286e-01 5.25815616e-35 5.00000000e-01] [1.81424714e-01 5.00000000e-01 0.00000000e+00] [8.18575286e-01 5.00000000e-01 5.00000000e-01] [3.18575286e-01 0.00000000e+00 4.63164361e-36] [6.81424714e-01 0.00000000e+00 5.00000000e-01] [8.18575286e-01 5.00000000e-01 1.88080244e-36] [1.81424714e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 8.50030932e-01 1.05619843e-01] [2.56276137e-36 1.49969068e-01 6.05619843e-01] [0.00000000e+00 8.50030932e-01 3.94380157e-01] [0.00000000e+00 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] [6.58191077e-37 5.06376444e-01 2.50000000e-01] [0.00000000e+00 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, 9.683600092495478e-37, 0.0], [1.6496060016797988e-36, 6.235415438140562, 0.0], [0.0, 0.0, 9.55616948515326]]) forces = [[-1.16256816e-10 -1.44289756e-47 2.35577766e-31] [ 1.16256816e-10 -9.60717865e-33 -4.71155532e-31] [-1.16256816e-10 1.92143573e-32 2.35577766e-31] [ 1.16256816e-10 1.44289756e-47 -9.42311064e-31] [ 1.16256816e-10 1.44289756e-47 -7.06733298e-31] [-1.16256816e-10 9.60717865e-33 0.00000000e+00] [ 1.16256816e-10 1.44289756e-47 -2.35577766e-31] [-1.16256816e-10 -1.44289756e-47 0.00000000e+00] [-1.92340273e-31 -4.50222019e-10 8.77632836e-10] [ 1.19108174e-46 4.50222019e-10 8.77632836e-10] [-1.19108174e-46 -4.50222019e-10 -8.77632836e-10] [ 1.19108174e-46 4.50222019e-10 -8.77632836e-10] [-9.61701365e-32 -4.50222019e-10 8.77632836e-10] [ 4.80850682e-32 4.50222019e-10 8.77632836e-10] [ 4.80850682e-32 -4.50222019e-10 -8.77632836e-10] [-4.80850682e-32 4.50222019e-10 -8.77632836e-10] [ 2.58590393e-10 9.41965940e-10 0.00000000e+00] [-2.58590393e-10 -9.41965940e-10 -5.88944415e-32] [-2.58590393e-10 9.41965940e-10 0.00000000e+00] [ 2.58590393e-10 -9.41965940e-10 -2.94472207e-32] [ 2.58590393e-10 9.41965940e-10 0.00000000e+00] [-2.58590393e-10 -9.41965940e-10 -5.88944415e-32] [-2.58590393e-10 9.41965940e-10 0.00000000e+00] [ 2.58590393e-10 -9.41965940e-10 -5.88944415e-32] [-7.96189709e-46 -3.00955113e-09 -2.35577766e-31] [ 7.96189709e-46 3.00955113e-09 2.35577766e-31] [-7.96189709e-46 -3.00955113e-09 -4.71155532e-31] [ 7.96189709e-46 3.00955113e-09 4.71155532e-31]] stress = [ 3.78509846e-10 1.46069105e-10 1.75329388e-10 0.00000000e+00 0.00000000e+00 -3.16697989e-35] energy per atom = -3.5263805792989755 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0