element(s): ['Al', 'Co'] AFLOW prototype label: A9B2_mP22_14_a4e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4146', '0.82412423', '0.91583286', '148.617', '0.35885633', '0.019535541', '0.71865394', '0.16230259', '0.30015505', '0.30322891', '0.1340445', '0.65929562', '0.24118451', '0.46586215', '0.12841632', '0.36267522', '0.34486289', '0.69610656', '0.69561547'] model name: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Co'] representative atom coordinates = [[0. 0. 0. ] [0.64114367 0.01953554 0.64020239] [0.83769741 0.30015505 0.85907368] [0.8659555 0.65929562 0.89285999] [0.53413785 0.12841632 0.10318693] [0.65513711 0.69610656 0.64924742]] spacegroup = 14 cell = [[4.9375, 0, 0], [0, 7.7588, 0], [1.021410746173, 0, 8.5614866073365]] ========================================= Step Time Energy fmax BFGS: 0 16:03:03 -73.669351 1.681412 BFGS: 1 16:03:03 -73.871735 1.611341 BFGS: 2 16:03:03 -74.211584 1.490083 BFGS: 3 16:03:03 -74.481834 1.386031 BFGS: 4 16:03:03 -74.704464 1.292044 BFGS: 5 16:03:03 -74.892861 1.204143 BFGS: 6 16:03:04 -75.055209 1.119984 BFGS: 7 16:03:04 -75.196776 1.038132 BFGS: 8 16:03:04 -75.321012 0.959013 BFGS: 9 16:03:04 -75.430021 0.882459 BFGS: 10 16:03:04 -75.525628 0.808213 BFGS: 11 16:03:04 -75.609538 0.736035 BFGS: 12 16:03:04 -75.683347 0.665351 BFGS: 13 16:03:04 -75.748544 0.596402 BFGS: 14 16:03:04 -75.806534 0.530305 BFGS: 15 16:03:04 -75.858499 0.467818 BFGS: 16 16:03:04 -75.905186 0.408765 BFGS: 17 16:03:04 -75.947058 0.353154 BFGS: 18 16:03:04 -75.984439 0.301080 BFGS: 19 16:03:04 -76.017642 0.278949 BFGS: 20 16:03:04 -76.047098 0.259351 BFGS: 21 16:03:04 -76.073676 0.241646 BFGS: 22 16:03:04 -76.099207 0.231762 BFGS: 23 16:03:04 -76.126710 0.221920 BFGS: 24 16:03:04 -76.151471 0.230356 BFGS: 25 16:03:04 -76.171847 0.205695 BFGS: 26 16:03:05 -76.186215 0.202103 BFGS: 27 16:03:05 -76.198085 0.210602 BFGS: 28 16:03:05 -76.206629 0.230694 BFGS: 29 16:03:05 -76.215915 0.261817 BFGS: 30 16:03:05 -76.223936 0.286885 BFGS: 31 16:03:05 -76.232736 0.306310 BFGS: 32 16:03:05 -76.243294 0.319075 BFGS: 33 16:03:05 -76.256702 0.322133 BFGS: 34 16:03:05 -76.269746 0.312488 BFGS: 35 16:03:05 -76.281277 0.295824 BFGS: 36 16:03:05 -76.291969 0.276292 BFGS: 37 16:03:05 -76.302182 0.256236 BFGS: 38 16:03:05 -76.312273 0.237010 BFGS: 39 16:03:05 -76.322500 0.219107 BFGS: 40 16:03:05 -76.333050 0.225340 BFGS: 41 16:03:05 -76.344036 0.233929 BFGS: 42 16:03:05 -76.355459 0.239083 BFGS: 43 16:03:05 -76.367272 0.241293 BFGS: 44 16:03:05 -76.379389 0.240902 BFGS: 45 16:03:05 -76.391731 0.238274 BFGS: 46 16:03:06 -76.404205 0.234554 BFGS: 47 16:03:06 -76.416712 0.240838 BFGS: 48 16:03:06 -76.429178 0.246462 BFGS: 49 16:03:06 -76.441565 0.251476 BFGS: 50 16:03:06 -76.453809 0.255747 BFGS: 51 16:03:06 -76.465847 0.259510 BFGS: 52 16:03:06 -76.477625 0.262991 BFGS: 53 16:03:06 -76.489080 0.266424 BFGS: 54 16:03:07 -76.500320 0.270913 BFGS: 55 16:03:07 -76.511463 0.277880 BFGS: 56 16:03:07 -76.522569 0.283145 BFGS: 57 16:03:07 -76.532973 0.286102 BFGS: 58 16:03:07 -76.542716 0.286805 BFGS: 59 16:03:07 -76.551898 0.285348 BFGS: 60 16:03:07 -76.560655 0.282006 BFGS: 61 16:03:07 -76.569264 0.276973 BFGS: 62 16:03:07 -76.577925 0.270492 BFGS: 63 16:03:07 -76.586806 0.262929 BFGS: 64 16:03:07 -76.596107 0.255180 BFGS: 65 16:03:07 -76.606029 0.249678 BFGS: 66 16:03:08 -76.616746 0.243320 BFGS: 67 16:03:08 -76.628357 0.236007 BFGS: 68 16:03:08 -76.640848 0.227647 BFGS: 69 16:03:08 -76.654088 0.218061 BFGS: 70 16:03:08 -76.667786 0.207019 BFGS: 71 16:03:08 -76.681355 0.193885 BFGS: 72 16:03:08 -76.692973 0.177210 BFGS: 73 16:03:08 -76.699625 0.165724 BFGS: 74 16:03:08 -76.708129 0.153192 BFGS: 75 16:03:08 -76.715548 0.138190 BFGS: 76 16:03:09 -76.724815 0.134605 BFGS: 77 16:03:09 -76.737093 0.168382 BFGS: 78 16:03:09 -76.750499 0.188715 BFGS: 79 16:03:09 -76.761809 0.191937 BFGS: 80 16:03:09 -76.772690 0.185248 BFGS: 81 16:03:09 -76.783563 0.172884 BFGS: 82 16:03:09 -76.794179 0.176837 BFGS: 83 16:03:09 -76.804391 0.173647 BFGS: 84 16:03:09 -76.814461 0.163761 BFGS: 85 16:03:10 -76.824091 0.148883 BFGS: 86 16:03:10 -76.833206 0.147836 BFGS: 87 16:03:10 -76.841928 0.157070 BFGS: 88 16:03:10 -76.850547 0.163806 BFGS: 89 16:03:10 -76.859282 0.162606 BFGS: 90 16:03:10 -76.868548 0.148941 BFGS: 91 16:03:10 -76.878533 0.135437 BFGS: 92 16:03:10 -76.889856 0.129275 BFGS: 93 16:03:10 -76.897567 0.108981 BFGS: 94 16:03:11 -76.905509 0.095025 BFGS: 95 16:03:11 -76.909455 0.108440 BFGS: 96 16:03:11 -76.912267 0.103964 BFGS: 97 16:03:11 -76.915840 0.099715 BFGS: 98 16:03:11 -76.922355 0.098008 BFGS: 99 16:03:11 -76.926656 0.104717 BFGS: 100 16:03:11 -76.930285 0.106793 BFGS: 101 16:03:11 -76.933441 0.093035 BFGS: 102 16:03:11 -76.937127 0.095773 BFGS: 103 16:03:11 -76.941672 0.095523 BFGS: 104 16:03:11 -76.946052 0.103406 BFGS: 105 16:03:11 -76.949210 0.096543 BFGS: 106 16:03:11 -76.951132 0.059649 BFGS: 107 16:03:12 -76.952291 0.048188 BFGS: 108 16:03:12 -76.953068 0.043542 BFGS: 109 16:03:12 -76.953658 0.049851 BFGS: 110 16:03:12 -76.954232 0.053227 BFGS: 111 16:03:12 -76.954821 0.051791 BFGS: 112 16:03:12 -76.955428 0.044805 BFGS: 113 16:03:13 -76.955905 0.035573 BFGS: 114 16:03:13 -76.956213 0.033930 BFGS: 115 16:03:13 -76.956473 0.033815 BFGS: 116 16:03:13 -76.956833 0.031335 BFGS: 117 16:03:13 -76.957348 0.025915 BFGS: 118 16:03:14 -76.957930 0.028999 BFGS: 119 16:03:14 -76.958426 0.029189 BFGS: 120 16:03:14 -76.958839 0.030732 BFGS: 121 16:03:14 -76.959262 0.030082 BFGS: 122 16:03:14 -76.959663 0.025587 BFGS: 123 16:03:14 -76.959917 0.019285 BFGS: 124 16:03:14 -76.960035 0.015099 BFGS: 125 16:03:14 -76.960125 0.013979 BFGS: 126 16:03:14 -76.960274 0.014790 BFGS: 127 16:03:14 -76.960492 0.016347 BFGS: 128 16:03:14 -76.960699 0.015847 BFGS: 129 16:03:15 -76.960807 0.012749 BFGS: 130 16:03:15 -76.960856 0.009960 BFGS: 131 16:03:15 -76.960898 0.008818 BFGS: 132 16:03:15 -76.960947 0.006651 BFGS: 133 16:03:15 -76.960976 0.003432 BFGS: 134 16:03:15 -76.960984 0.001724 BFGS: 135 16:03:15 -76.960985 0.000905 BFGS: 136 16:03:15 -76.960985 0.000687 BFGS: 137 16:03:15 -76.960985 0.000419 BFGS: 138 16:03:15 -76.960985 0.000284 BFGS: 139 16:03:15 -76.960985 0.000287 BFGS: 140 16:03:15 -76.960985 0.000263 BFGS: 141 16:03:16 -76.960985 0.000203 BFGS: 142 16:03:16 -76.960985 0.000129 BFGS: 143 16:03:16 -76.960985 0.000067 BFGS: 144 16:03:16 -76.960985 0.000015 BFGS: 145 16:03:16 -76.960985 0.000002 BFGS: 146 16:03:16 -76.960985 0.000000 BFGS: 147 16:03:16 -76.960985 0.000000 BFGS: 148 16:03:16 -76.960985 0.000000 BFGS: 149 16:03:16 -76.960985 0.000000 Minimization converged after 149 steps. Maximum force component: 7.160942635373492e-09 eV/Angstrom Maximum stress component: 2.0718092995532362e-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', 'Co', 'Co', 'Co', 'Co'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.04432994e-16 5.00000000e-01 5.00000000e-01] [5.80766364e-01 4.42416699e-02 6.25236009e-01] [4.19233636e-01 5.44241670e-01 8.74763991e-01] [4.19233636e-01 9.55758330e-01 3.74763991e-01] [5.80766364e-01 4.55758330e-01 1.25236009e-01] [7.82674771e-01 2.60466690e-01 8.44091289e-01] [2.17325229e-01 7.60466690e-01 6.55908711e-01] [2.17325229e-01 7.39533310e-01 1.55908711e-01] [7.82674771e-01 2.39533310e-01 3.44091289e-01] [9.10137417e-01 6.44263065e-01 9.17153807e-01] [8.98625829e-02 1.44263065e-01 5.82846193e-01] [8.98625829e-02 3.55736935e-01 8.28461926e-02] [9.10137417e-01 8.55736935e-01 4.17153807e-01] [4.80792704e-01 1.00932702e-01 1.14756999e-01] [5.19207296e-01 6.00932702e-01 3.85243001e-01] [5.19207296e-01 8.99067298e-01 8.85243001e-01] [4.80792704e-01 3.99067298e-01 6.14756999e-01] [7.11446015e-01 7.09140975e-01 6.65418812e-01] [2.88553985e-01 2.09140975e-01 8.34581188e-01] [2.88553985e-01 2.90859025e-01 3.34581188e-01] [7.11446015e-01 7.90859025e-01 1.65418812e-01]] cellpar = Cell([[5.292406742200385, 3.6769125405168376e-18, -0.022835165275604228], [4.81926642366281e-18, 7.437619194507171, -1.9108400240360417e-17], [1.042058109818521, -2.2160164663634406e-17, 9.41411245036451]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.72310829e-09 -3.44093749e-09 1.65669056e-09] [-4.72310829e-09 -3.44093749e-09 -1.65669056e-09] [-4.72310829e-09 3.44093749e-09 -1.65669056e-09] [ 4.72310829e-09 3.44093749e-09 1.65669056e-09] [-2.37632710e-09 -2.48827129e-11 -1.57603031e-09] [ 2.37632710e-09 -2.48827129e-11 1.57603031e-09] [ 2.37632710e-09 2.48827129e-11 1.57603031e-09] [-2.37632710e-09 2.48827129e-11 -1.57603031e-09] [ 1.09995421e-09 -1.56151240e-10 -7.98259825e-10] [-1.09995421e-09 -1.56151240e-10 7.98259825e-10] [-1.09995421e-09 1.56151240e-10 7.98259825e-10] [ 1.09995421e-09 1.56151240e-10 -7.98259825e-10] [ 7.04444367e-10 1.74284828e-09 7.16094264e-09] [-7.04444367e-10 1.74284828e-09 -7.16094264e-09] [-7.04444367e-10 -1.74284828e-09 -7.16094264e-09] [ 7.04444367e-10 -1.74284828e-09 7.16094264e-09] [-2.59858894e-09 3.92716324e-09 -1.85766485e-09] [ 2.59858894e-09 3.92716324e-09 1.85766485e-09] [ 2.59858894e-09 -3.92716324e-09 1.85766485e-09] [-2.59858894e-09 -3.92716324e-09 -1.85766485e-09]] stress = [ 5.83921768e-11 2.07180930e-10 2.36786502e-11 -7.75418303e-29 9.33214033e-11 2.12201738e-28] energy per atom = -3.498226601772576 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0