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_000 ==== 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 12:28:39 -46.300483 6.584283 BFGS: 1 12:28:39 -47.567579 6.406895 BFGS: 2 12:28:39 -48.766636 6.341791 BFGS: 3 12:28:39 -49.944474 6.305035 BFGS: 4 12:28:39 -51.086875 6.093913 BFGS: 5 12:28:40 -52.089681 5.654891 BFGS: 6 12:28:40 -52.900966 5.188235 BFGS: 7 12:28:40 -53.578322 4.819402 BFGS: 8 12:28:40 -54.180096 4.543600 BFGS: 9 12:28:40 -54.734795 4.332583 BFGS: 10 12:28:40 -55.254905 4.165548 BFGS: 11 12:28:40 -55.745911 4.029237 BFGS: 12 12:28:40 -56.209840 3.914728 BFGS: 13 12:28:41 -56.646600 3.815374 BFGS: 14 12:28:41 -57.054780 3.725911 BFGS: 15 12:28:41 -57.432639 3.642125 BFGS: 16 12:28:41 -57.779298 3.560665 BFGS: 17 12:28:41 -58.095577 3.478955 BFGS: 18 12:28:41 -58.383980 3.395245 BFGS: 19 12:28:41 -58.647989 3.308642 BFGS: 20 12:28:41 -58.891229 3.218993 BFGS: 21 12:28:41 -59.116923 3.126558 BFGS: 22 12:28:41 -59.327677 3.031592 BFGS: 23 12:28:42 -59.525491 2.934508 BFGS: 24 12:28:42 -59.711876 2.835811 BFGS: 25 12:28:42 -59.887970 2.736001 BFGS: 26 12:28:42 -60.054635 2.635542 BFGS: 27 12:28:42 -60.212534 2.534844 BFGS: 28 12:28:42 -60.362183 2.434263 BFGS: 29 12:28:42 -60.503994 2.334107 BFGS: 30 12:28:42 -60.638307 2.234643 BFGS: 31 12:28:42 -60.765405 2.136083 BFGS: 32 12:28:42 -60.885537 2.038580 BFGS: 33 12:28:43 -60.998923 1.942259 BFGS: 34 12:28:43 -61.105764 1.847231 BFGS: 35 12:28:43 -61.206252 1.753590 BFGS: 36 12:28:43 -61.300568 1.661415 BFGS: 37 12:28:43 -61.388889 1.570775 BFGS: 38 12:28:43 -61.471388 1.481726 BFGS: 39 12:28:43 -61.548238 1.394318 BFGS: 40 12:28:43 -61.619609 1.308595 BFGS: 41 12:28:43 -61.685675 1.224593 BFGS: 42 12:28:43 -61.746608 1.142347 BFGS: 43 12:28:44 -61.802584 1.061888 BFGS: 44 12:28:44 -61.853781 0.983245 BFGS: 45 12:28:44 -61.900382 0.906448 BFGS: 46 12:28:44 -61.942573 0.831527 BFGS: 47 12:28:44 -61.980548 0.758515 BFGS: 48 12:28:44 -62.014508 0.687450 BFGS: 49 12:28:44 -62.044665 0.618378 BFGS: 50 12:28:44 -62.071243 0.551352 BFGS: 51 12:28:44 -62.094482 0.486440 BFGS: 52 12:28:44 -62.114644 0.423726 BFGS: 53 12:28:45 -62.132019 0.393911 BFGS: 54 12:28:45 -62.146932 0.423035 BFGS: 55 12:28:45 -62.159754 0.450485 BFGS: 56 12:28:45 -62.170911 0.476068 BFGS: 57 12:28:45 -62.180892 0.499544 BFGS: 58 12:28:45 -62.190237 0.520645 BFGS: 59 12:28:45 -62.199502 0.539109 BFGS: 60 12:28:45 -62.209199 0.554736 BFGS: 61 12:28:45 -62.219735 0.567412 BFGS: 62 12:28:45 -62.231387 0.577138 BFGS: 63 12:28:46 -62.244310 0.584022 BFGS: 64 12:28:46 -62.258558 0.588204 BFGS: 65 12:28:46 -62.274105 0.589817 BFGS: 66 12:28:46 -62.290872 0.588945 BFGS: 67 12:28:46 -62.308751 0.585603 BFGS: 68 12:28:46 -62.327616 0.579702 BFGS: 69 12:28:46 -62.347357 0.571148 BFGS: 70 12:28:46 -62.367883 0.559885 BFGS: 71 12:28:46 -62.389100 0.545827 BFGS: 72 12:28:46 -62.410905 0.528849 BFGS: 73 12:28:46 -62.433188 0.508781 BFGS: 74 12:28:47 -62.455830 0.485396 BFGS: 75 12:28:47 -62.478699 0.458391 BFGS: 76 12:28:47 -62.501654 0.427353 BFGS: 77 12:28:47 -62.524535 0.391697 BFGS: 78 12:28:47 -62.547165 0.350579 BFGS: 79 12:28:47 -62.567815 0.307348 BFGS: 80 12:28:47 -62.586331 0.318454 BFGS: 81 12:28:47 -62.602847 0.325751 BFGS: 82 12:28:47 -62.617552 0.327813 BFGS: 83 12:28:47 -62.630732 0.322478 BFGS: 84 12:28:48 -62.642865 0.305990 BFGS: 85 12:28:48 -62.654892 0.270126 BFGS: 86 12:28:48 -62.666617 0.210548 BFGS: 87 12:28:48 -62.678182 0.149342 BFGS: 88 12:28:48 -62.688719 0.113845 BFGS: 89 12:28:48 -62.693377 0.083753 BFGS: 90 12:28:48 -62.695840 0.046387 BFGS: 91 12:28:48 -62.697542 0.028706 BFGS: 92 12:28:48 -62.698332 0.020446 BFGS: 93 12:28:48 -62.698531 0.007317 BFGS: 94 12:28:49 -62.698563 0.002676 BFGS: 95 12:28:49 -62.698567 0.001177 BFGS: 96 12:28:49 -62.698567 0.000497 BFGS: 97 12:28:49 -62.698567 0.000344 BFGS: 98 12:28:49 -62.698568 0.000284 BFGS: 99 12:28:49 -62.698568 0.000277 BFGS: 100 12:28:49 -62.698568 0.000279 BFGS: 101 12:28:49 -62.698568 0.000299 BFGS: 102 12:28:49 -62.698568 0.000335 BFGS: 103 12:28:50 -62.698568 0.000551 BFGS: 104 12:28:50 -62.698568 0.000951 BFGS: 105 12:28:50 -62.698568 0.001813 BFGS: 106 12:28:50 -62.698571 0.005073 BFGS: 107 12:28:50 -62.698573 0.002564 BFGS: 108 12:28:50 -62.698591 0.006687 BFGS: 109 12:28:50 -62.697954 0.049727 BFGS: 110 12:28:50 -62.698612 0.001995 BFGS: 111 12:28:50 -62.698617 0.002043 BFGS: 112 12:28:50 -62.698660 0.011821 BFGS: 113 12:28:51 -62.698731 0.030381 BFGS: 114 12:28:51 -62.698802 0.026575 BFGS: 115 12:28:51 -62.699059 0.011756 BFGS: 116 12:28:51 -62.699082 0.004283 BFGS: 117 12:28:51 -62.699100 0.000369 BFGS: 118 12:28:51 -62.699100 0.000070 BFGS: 119 12:28:51 -62.699100 0.000011 BFGS: 120 12:28:51 -62.699100 0.000001 BFGS: 121 12:28:51 -62.699100 0.000000 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