element(s): ['Al', 'Au'] AFLOW prototype label: AB2_oP30_58_a2g_5g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'x8', 'y8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9913', '1.8970894', '0.3631288', '0.023846623', '0.798467', '0.97434103', '0.59885859', '0.65603669', '0.98671067', '0.64366653', '0.81308352', '0.67610354', '0.59663361', '0.63376239', '0.39468933', '0.66476989', '0.21309401'] model name: Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Au', 'Au', 'Au', 'Au', 'Au'] representative atom coordinates = [[0. 0. 0. ] [0.02384662 0.798467 0. ] [0.97434103 0.59885859 0. ] [0.65603669 0.98671067 0. ] [0.64366653 0.81308352 0. ] [0.67610354 0.59663361 0. ] [0.63376239 0.39468933 0. ] [0.66476989 0.21309401 0. ]] spacegroup = 58 cell = [[8.9913, 0, 0], [0, 17.0573, 0], [0, 0, 3.265]] ========================================= Step Time Energy fmax BFGS: 0 13:40:00 -118.489110 0.2110 BFGS: 1 13:40:00 -118.495527 0.1870 BFGS: 2 13:40:00 -118.532664 0.2075 BFGS: 3 13:40:00 -118.536875 0.1934 BFGS: 4 13:40:00 -118.558479 0.1775 BFGS: 5 13:40:00 -118.559828 0.1728 BFGS: 6 13:40:00 -118.567872 0.1519 BFGS: 7 13:40:00 -118.579514 0.1413 BFGS: 8 13:40:00 -118.590942 0.1450 BFGS: 9 13:40:00 -118.602238 0.1755 BFGS: 10 13:40:00 -118.613526 0.1973 BFGS: 11 13:40:00 -118.624539 0.2139 BFGS: 12 13:40:00 -118.635418 0.2242 BFGS: 13 13:40:00 -118.646181 0.2295 BFGS: 14 13:40:01 -118.656854 0.2302 BFGS: 15 13:40:01 -118.667452 0.2264 BFGS: 16 13:40:01 -118.677950 0.2181 BFGS: 17 13:40:01 -118.688356 0.2059 BFGS: 18 13:40:01 -118.698573 0.1925 BFGS: 19 13:40:01 -118.708610 0.2002 BFGS: 20 13:40:01 -118.718498 0.2052 BFGS: 21 13:40:01 -118.728139 0.2070 BFGS: 22 13:40:01 -118.737562 0.2078 BFGS: 23 13:40:01 -118.746827 0.2064 BFGS: 24 13:40:01 -118.755787 0.2016 BFGS: 25 13:40:01 -118.764375 0.1962 BFGS: 26 13:40:01 -118.772658 0.1910 BFGS: 27 13:40:01 -118.780638 0.1825 BFGS: 28 13:40:01 -118.788315 0.1715 BFGS: 29 13:40:01 -118.795754 0.1712 BFGS: 30 13:40:01 -118.803039 0.1781 BFGS: 31 13:40:01 -118.810314 0.1846 BFGS: 32 13:40:01 -118.817730 0.1869 BFGS: 33 13:40:01 -118.825330 0.1870 BFGS: 34 13:40:01 -118.833161 0.1869 BFGS: 35 13:40:01 -118.841369 0.1853 BFGS: 36 13:40:01 -118.849983 0.1810 BFGS: 37 13:40:01 -118.858963 0.1752 BFGS: 38 13:40:01 -118.868366 0.1680 BFGS: 39 13:40:01 -118.877078 0.1610 BFGS: 40 13:40:01 -118.886748 0.1447 BFGS: 41 13:40:01 -118.891924 0.1350 BFGS: 42 13:40:01 -118.899518 0.1563 BFGS: 43 13:40:01 -118.905461 0.1613 BFGS: 44 13:40:01 -118.912663 0.1262 BFGS: 45 13:40:01 -118.919516 0.1162 BFGS: 46 13:40:01 -118.924128 0.1165 BFGS: 47 13:40:01 -118.928140 0.1131 BFGS: 48 13:40:01 -118.931642 0.1013 BFGS: 49 13:40:01 -118.934202 0.0906 BFGS: 50 13:40:01 -118.936425 0.0789 BFGS: 51 13:40:01 -118.939365 0.0645 BFGS: 52 13:40:01 -118.942553 0.0792 BFGS: 53 13:40:01 -118.944518 0.0811 BFGS: 54 13:40:01 -118.946508 0.0803 BFGS: 55 13:40:01 -118.948371 0.0847 BFGS: 56 13:40:01 -118.951612 0.0807 BFGS: 57 13:40:01 -118.955188 0.0695 BFGS: 58 13:40:01 -118.959932 0.0576 BFGS: 59 13:40:02 -118.964032 0.0639 BFGS: 60 13:40:02 -118.967367 0.0685 BFGS: 61 13:40:02 -118.970077 0.0704 BFGS: 62 13:40:02 -118.972268 0.0714 BFGS: 63 13:40:02 -118.974167 0.0630 BFGS: 64 13:40:02 -118.975683 0.0587 BFGS: 65 13:40:02 -118.976890 0.0550 BFGS: 66 13:40:02 -118.978303 0.0416 BFGS: 67 13:40:02 -118.978865 0.0463 BFGS: 68 13:40:02 -118.979830 0.0462 BFGS: 69 13:40:02 -118.981129 0.0471 BFGS: 70 13:40:02 -118.984297 0.0579 BFGS: 71 13:40:02 -118.986664 0.0694 BFGS: 72 13:40:02 -118.988649 0.0704 BFGS: 73 13:40:02 -118.990102 0.0663 BFGS: 74 13:40:02 -118.991331 0.0557 BFGS: 75 13:40:02 -118.992392 0.0407 BFGS: 76 13:40:02 -118.993391 0.0365 BFGS: 77 13:40:02 -118.994411 0.0333 BFGS: 78 13:40:02 -118.995212 0.0371 BFGS: 79 13:40:02 -118.995821 0.0313 BFGS: 80 13:40:02 -118.996551 0.0292 BFGS: 81 13:40:02 -118.997136 0.0260 BFGS: 82 13:40:02 -118.997444 0.0199 BFGS: 83 13:40:02 -118.997548 0.0160 BFGS: 84 13:40:02 -118.997646 0.0137 BFGS: 85 13:40:02 -118.997791 0.0121 BFGS: 86 13:40:02 -118.997962 0.0153 BFGS: 87 13:40:02 -118.998086 0.0177 BFGS: 88 13:40:02 -118.998195 0.0164 BFGS: 89 13:40:02 -118.998287 0.0150 BFGS: 90 13:40:02 -118.998412 0.0112 BFGS: 91 13:40:02 -118.998489 0.0056 BFGS: 92 13:40:02 -118.998517 0.0019 BFGS: 93 13:40:02 -118.998521 0.0015 BFGS: 94 13:40:02 -118.998522 0.0015 BFGS: 95 13:40:02 -118.998522 0.0014 BFGS: 96 13:40:02 -118.998523 0.0012 BFGS: 97 13:40:02 -118.998524 0.0014 BFGS: 98 13:40:02 -118.998525 0.0015 BFGS: 99 13:40:02 -118.998526 0.0013 BFGS: 100 13:40:02 -118.998526 0.0010 BFGS: 101 13:40:02 -118.998527 0.0007 BFGS: 102 13:40:02 -118.998528 0.0004 BFGS: 103 13:40:02 -118.998528 0.0002 BFGS: 104 13:40:02 -118.998528 0.0001 BFGS: 105 13:40:03 -118.998528 0.0001 BFGS: 106 13:40:03 -118.998528 0.0001 BFGS: 107 13:40:03 -118.998528 0.0001 BFGS: 108 13:40:03 -118.998528 0.0001 BFGS: 109 13:40:03 -118.998528 0.0001 BFGS: 110 13:40:03 -118.998528 0.0000 BFGS: 111 13:40:03 -118.998528 0.0000 BFGS: 112 13:40:03 -118.998528 0.0000 BFGS: 113 13:40:03 -118.998528 0.0000 BFGS: 114 13:40:03 -118.998528 0.0000 BFGS: 115 13:40:03 -118.998528 0.0000 BFGS: 116 13:40:03 -118.998528 0.0000 Minimization converged after 116 steps. Maximum force component: 4.377757863681386e-09 eV/Angstrom Maximum stress component: 7.327029853564229e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.14646847e-02 7.99177706e-01 2.38860452e-35] [9.68535315e-01 2.00822294e-01 0.00000000e+00] [4.68535315e-01 2.99177706e-01 5.00000000e-01] [5.31464685e-01 7.00822294e-01 5.00000000e-01] [9.57722939e-01 5.99752338e-01 5.26033722e-37] [4.22770613e-02 4.00247662e-01 0.00000000e+00] [5.42277061e-01 9.97523377e-02 5.00000000e-01] [4.57722939e-01 9.00247662e-01 5.00000000e-01] [6.49911939e-01 9.83715790e-01 3.76158192e-37] [3.50088061e-01 1.62842100e-02 0.00000000e+00] [8.50088061e-01 4.83715790e-01 5.00000000e-01] [1.49911939e-01 5.16284210e-01 5.00000000e-01] [6.41365415e-01 8.13947241e-01 0.00000000e+00] [3.58634585e-01 1.86052759e-01 4.03194562e-36] [8.58634585e-01 3.13947241e-01 5.00000000e-01] [1.41365415e-01 6.86052759e-01 5.00000000e-01] [6.67872891e-01 5.92885882e-01 4.75193591e-36] [3.32127109e-01 4.07114118e-01 0.00000000e+00] [8.32127109e-01 9.28858823e-02 5.00000000e-01] [1.67872891e-01 9.07114118e-01 5.00000000e-01] [6.36003605e-01 3.93998702e-01 1.31912507e-36] [3.63996395e-01 6.06001298e-01 0.00000000e+00] [8.63996395e-01 8.93998702e-01 5.00000000e-01] [1.36003605e-01 1.06001298e-01 5.00000000e-01] [6.60639412e-01 2.14349067e-01 0.00000000e+00] [3.39360588e-01 7.85650933e-01 2.57488364e-36] [8.39360588e-01 7.14349067e-01 5.00000000e-01] [1.60639412e-01 2.85650933e-01 5.00000000e-01]] cellpar = Cell([[9.435710919149841, 1.99058044386915e-36, 0.0], [8.938946444126586e-36, 17.336389162385807, 0.0], [0.0, 0.0, 3.0279233511291026]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.86331250e-09 -6.85001985e-10 0.00000000e+00] [-1.86331250e-09 6.85001985e-10 0.00000000e+00] [-1.86331250e-09 -6.85001985e-10 0.00000000e+00] [ 1.86331250e-09 6.85001985e-10 0.00000000e+00] [-8.73834385e-10 -1.06512603e-09 0.00000000e+00] [ 8.73834385e-10 1.06512603e-09 0.00000000e+00] [ 8.73834385e-10 -1.06512603e-09 0.00000000e+00] [-8.73834385e-10 1.06512603e-09 0.00000000e+00] [-4.48901700e-10 2.35973742e-09 0.00000000e+00] [ 4.48901700e-10 -2.35973742e-09 0.00000000e+00] [ 4.48901700e-10 2.35973742e-09 0.00000000e+00] [-4.48901700e-10 -2.35973742e-09 0.00000000e+00] [ 1.11841952e-10 -2.76625289e-09 0.00000000e+00] [-1.11841952e-10 2.76625289e-09 0.00000000e+00] [-1.11841952e-10 -2.76625289e-09 0.00000000e+00] [ 1.11841952e-10 2.76625289e-09 0.00000000e+00] [-1.17407541e-09 -4.37775786e-09 0.00000000e+00] [ 1.17407541e-09 4.37775786e-09 0.00000000e+00] [ 1.17407541e-09 -4.37775786e-09 0.00000000e+00] [-1.17407541e-09 4.37775786e-09 0.00000000e+00] [-1.19586897e-09 1.20626060e-09 0.00000000e+00] [ 1.19586897e-09 -1.20626060e-09 0.00000000e+00] [ 1.19586897e-09 1.20626060e-09 0.00000000e+00] [-1.19586897e-09 -1.20626060e-09 0.00000000e+00] [ 1.80316623e-09 -5.05630315e-10 0.00000000e+00] [-1.80316623e-09 5.05630315e-10 0.00000000e+00] [-1.80316623e-09 -5.05630315e-10 0.00000000e+00] [ 1.80316623e-09 5.05630315e-10 0.00000000e+00]] stress = [-4.62493015e-11 2.16021012e-11 -7.32702985e-11 0.00000000e+00 0.00000000e+00 6.14472873e-47] energy per atom = -3.9666175971367466 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0