element(s): ['Al', 'Ni'] AFLOW prototype label: A3B5_oC16_65_ah_bej Parameter names: ['a', 'b/a', 'c/a', 'x4', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4432', '0.87731083', '0.50173313', '0.71933153', '0.77797272'] model name: MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.71933153 0. 0.5 ] [0.5 0. 0. ] [0.25 0.25 0. ] [0. 0.77797272 0.5 ]] spacegroup = 65 cell = [[7.4432, 0, 0], [0, 6.53, 0], [0, 0, 3.7345]] ========================================= Step Time Energy fmax BFGS: 0 01:33:11 -46.300483 6.5843 BFGS: 1 01:33:11 -47.567579 6.4069 BFGS: 2 01:33:11 -48.766636 6.3418 BFGS: 3 01:33:11 -49.944474 6.3050 BFGS: 4 01:33:11 -51.086875 6.0939 BFGS: 5 01:33:11 -52.089681 5.6549 BFGS: 6 01:33:11 -52.900966 5.1882 BFGS: 7 01:33:11 -53.578322 4.8194 BFGS: 8 01:33:11 -54.180096 4.5436 BFGS: 9 01:33:11 -54.734795 4.3326 BFGS: 10 01:33:11 -55.254905 4.1655 BFGS: 11 01:33:11 -55.745911 4.0292 BFGS: 12 01:33:11 -56.209840 3.9147 BFGS: 13 01:33:11 -56.646600 3.8154 BFGS: 14 01:33:11 -57.054780 3.7259 BFGS: 15 01:33:11 -57.432639 3.6421 BFGS: 16 01:33:11 -57.779298 3.5607 BFGS: 17 01:33:11 -58.095577 3.4790 BFGS: 18 01:33:11 -58.383980 3.3952 BFGS: 19 01:33:11 -58.647989 3.3086 BFGS: 20 01:33:11 -58.891229 3.2190 BFGS: 21 01:33:11 -59.116923 3.1266 BFGS: 22 01:33:11 -59.327677 3.0316 BFGS: 23 01:33:11 -59.525491 2.9345 BFGS: 24 01:33:11 -59.711876 2.8358 BFGS: 25 01:33:11 -59.887970 2.7360 BFGS: 26 01:33:11 -60.054635 2.6355 BFGS: 27 01:33:11 -60.212534 2.5348 BFGS: 28 01:33:11 -60.362183 2.4343 BFGS: 29 01:33:11 -60.503994 2.3341 BFGS: 30 01:33:11 -60.638307 2.2346 BFGS: 31 01:33:12 -60.765405 2.1361 BFGS: 32 01:33:12 -60.885537 2.0386 BFGS: 33 01:33:12 -60.998923 1.9423 BFGS: 34 01:33:12 -61.105764 1.8472 BFGS: 35 01:33:12 -61.206252 1.7536 BFGS: 36 01:33:12 -61.300568 1.6614 BFGS: 37 01:33:12 -61.388889 1.5708 BFGS: 38 01:33:12 -61.471388 1.4817 BFGS: 39 01:33:12 -61.548238 1.3943 BFGS: 40 01:33:12 -61.619609 1.3086 BFGS: 41 01:33:12 -61.685675 1.2246 BFGS: 42 01:33:12 -61.746608 1.1423 BFGS: 43 01:33:12 -61.802584 1.0619 BFGS: 44 01:33:12 -61.853781 0.9832 BFGS: 45 01:33:12 -61.900382 0.9064 BFGS: 46 01:33:12 -61.942573 0.8315 BFGS: 47 01:33:12 -61.980548 0.7585 BFGS: 48 01:33:12 -62.014508 0.6875 BFGS: 49 01:33:12 -62.044665 0.6184 BFGS: 50 01:33:12 -62.071243 0.5514 BFGS: 51 01:33:12 -62.094482 0.4864 BFGS: 52 01:33:12 -62.114644 0.4237 BFGS: 53 01:33:12 -62.132019 0.3939 BFGS: 54 01:33:12 -62.146932 0.4230 BFGS: 55 01:33:12 -62.159754 0.4505 BFGS: 56 01:33:12 -62.170911 0.4761 BFGS: 57 01:33:12 -62.180892 0.4995 BFGS: 58 01:33:12 -62.190237 0.5206 BFGS: 59 01:33:12 -62.199502 0.5391 BFGS: 60 01:33:12 -62.209199 0.5547 BFGS: 61 01:33:12 -62.219735 0.5674 BFGS: 62 01:33:12 -62.231387 0.5771 BFGS: 63 01:33:12 -62.244310 0.5840 BFGS: 64 01:33:12 -62.258558 0.5882 BFGS: 65 01:33:12 -62.274105 0.5898 BFGS: 66 01:33:12 -62.290872 0.5889 BFGS: 67 01:33:12 -62.308751 0.5856 BFGS: 68 01:33:12 -62.327616 0.5797 BFGS: 69 01:33:12 -62.347357 0.5711 BFGS: 70 01:33:12 -62.367883 0.5599 BFGS: 71 01:33:12 -62.389100 0.5458 BFGS: 72 01:33:12 -62.410905 0.5288 BFGS: 73 01:33:12 -62.433188 0.5088 BFGS: 74 01:33:12 -62.455830 0.4854 BFGS: 75 01:33:12 -62.478699 0.4584 BFGS: 76 01:33:12 -62.501654 0.4274 BFGS: 77 01:33:12 -62.524535 0.3917 BFGS: 78 01:33:12 -62.547165 0.3506 BFGS: 79 01:33:12 -62.567815 0.3073 BFGS: 80 01:33:12 -62.586331 0.3185 BFGS: 81 01:33:12 -62.602847 0.3258 BFGS: 82 01:33:12 -62.617552 0.3278 BFGS: 83 01:33:12 -62.630732 0.3225 BFGS: 84 01:33:12 -62.642865 0.3060 BFGS: 85 01:33:12 -62.654892 0.2701 BFGS: 86 01:33:12 -62.666617 0.2105 BFGS: 87 01:33:12 -62.678182 0.1493 BFGS: 88 01:33:12 -62.688719 0.1138 BFGS: 89 01:33:12 -62.693377 0.0838 BFGS: 90 01:33:12 -62.695840 0.0464 BFGS: 91 01:33:12 -62.697542 0.0287 BFGS: 92 01:33:12 -62.698332 0.0204 BFGS: 93 01:33:12 -62.698531 0.0073 BFGS: 94 01:33:12 -62.698563 0.0027 BFGS: 95 01:33:12 -62.698567 0.0012 BFGS: 96 01:33:12 -62.698567 0.0005 BFGS: 97 01:33:12 -62.698567 0.0003 BFGS: 98 01:33:12 -62.698568 0.0003 BFGS: 99 01:33:12 -62.698568 0.0003 BFGS: 100 01:33:12 -62.698568 0.0003 BFGS: 101 01:33:12 -62.698568 0.0003 BFGS: 102 01:33:12 -62.698568 0.0003 BFGS: 103 01:33:12 -62.698568 0.0006 BFGS: 104 01:33:12 -62.698568 0.0010 BFGS: 105 01:33:12 -62.698568 0.0018 BFGS: 106 01:33:12 -62.698571 0.0051 BFGS: 107 01:33:12 -62.698573 0.0026 BFGS: 108 01:33:12 -62.698591 0.0067 BFGS: 109 01:33:12 -62.697954 0.0497 BFGS: 110 01:33:12 -62.698612 0.0020 BFGS: 111 01:33:12 -62.698617 0.0020 BFGS: 112 01:33:12 -62.698660 0.0118 BFGS: 113 01:33:12 -62.698731 0.0304 BFGS: 114 01:33:12 -62.698802 0.0266 BFGS: 115 01:33:12 -62.699059 0.0118 BFGS: 116 01:33:12 -62.699082 0.0043 BFGS: 117 01:33:12 -62.699100 0.0004 BFGS: 118 01:33:12 -62.699100 0.0001 BFGS: 119 01:33:12 -62.699100 0.0000 BFGS: 120 01:33:12 -62.699100 0.0000 BFGS: 121 01:33:12 -62.699100 0.0000 Minimization converged after 121 steps. Maximum force component: 8.664641263159134e-09 eV/Angstrom Maximum stress component: 2.866740031195499e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [7.66561155e-01 3.98699444e-35 5.00000000e-01] [2.33438845e-01 2.49851324e-35 5.00000000e-01] [2.66561155e-01 5.00000000e-01 5.00000000e-01] [7.33438845e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.01676051e-53 0.00000000e+00] [2.22541913e-53 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 4.71471958e-37] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 2.78072143e-37] [0.00000000e+00 7.32546498e-01 5.00000000e-01] [3.45071877e-38 2.67453502e-01 5.00000000e-01] [5.00000000e-01 2.32546498e-01 5.00000000e-01] [5.00000000e-01 7.67453502e-01 5.00000000e-01]] cellpar = Cell([[7.506352043988203, 6.870186813772338e-37, 0.0], [1.7103998904228329e-37, 8.214707008393699, 0.0], [0.0, 0.0, 3.743172797072916]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-8.66464126e-09 -7.93031073e-46 0.00000000e+00] [ 8.66464126e-09 7.93031073e-46 0.00000000e+00] [-8.66464126e-09 -7.93031073e-46 0.00000000e+00] [ 8.66464126e-09 7.93031073e-46 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.25229323e-32 -4.05016325e-31 0.00000000e+00] [-3.79481514e-68 -1.82257346e-30 0.00000000e+00] [-9.25229323e-32 -1.62006530e-30 0.00000000e+00] [ 2.77568797e-31 1.11809622e-30 0.00000000e+00] [ 1.17485175e-46 5.64257688e-09 2.30690834e-32] [-1.17485175e-46 -5.64257688e-09 0.00000000e+00] [ 1.17485175e-46 5.64257688e-09 1.73018126e-32] [-1.17485175e-46 -5.64257688e-09 0.00000000e+00]] stress = [-2.86674003e-10 -2.56488444e-10 -2.73740227e-10 0.00000000e+00 0.00000000e+00 -9.99469296e-35] energy per atom = -3.918693754187149 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0