element(s): ['Al', 'Cu', 'Mg'] AFLOW prototype label: A5B6C2_cP39_200_bfi_ek_g Parameter names: ['a', 'x2', 'x3', 'x4', 'x5', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2788', '0.22828225', '0.16582201', '0.31979327', '0.78263364', '0.66493363', '0.24422714'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Cu', 'Cu', 'Mg'] representative atom coordinates = [[0.5 0.5 0.5 ] [0.16582201 0. 0.5 ] [0.78263364 0.78263364 0.78263364] [0.22828225 0. 0. ] [0.5 0.66493363 0.24422714] [0.31979327 0.5 0. ]] spacegroup = 200 cell = [[8.2788, 0, 0], [0, 8.2788, 0], [0, 0, 8.2788]] ========================================= Step Time Energy fmax BFGS: 0 14:00:18 -440.599465 7.9448 BFGS: 1 14:00:18 -443.332849 7.9265 BFGS: 2 14:00:18 -445.377143 7.9258 BFGS: 3 14:00:18 -447.103460 7.8614 BFGS: 4 14:00:18 -448.625821 7.7655 BFGS: 5 14:00:19 -450.011682 7.6449 BFGS: 6 14:00:19 -451.306667 7.5097 BFGS: 7 14:00:19 -452.539132 7.3643 BFGS: 8 14:00:19 -453.725705 7.2108 BFGS: 9 14:00:19 -454.876076 7.0537 BFGS: 10 14:00:19 -455.994875 6.8867 BFGS: 11 14:00:19 -457.084607 6.7137 BFGS: 12 14:00:19 -458.146267 6.5358 BFGS: 13 14:00:19 -459.179953 6.3523 BFGS: 14 14:00:20 -460.184728 6.1590 BFGS: 15 14:00:20 -461.159433 5.9595 BFGS: 16 14:00:20 -462.103254 5.7570 BFGS: 17 14:00:20 -463.014605 5.5457 BFGS: 18 14:00:20 -463.892525 5.3262 BFGS: 19 14:00:20 -464.734834 5.0957 BFGS: 20 14:00:20 -465.540173 4.8582 BFGS: 21 14:00:20 -466.306885 4.6132 BFGS: 22 14:00:21 -467.033310 4.3591 BFGS: 23 14:00:21 -467.718371 4.1024 BFGS: 24 14:00:21 -468.360020 3.8309 BFGS: 25 14:00:21 -468.956080 3.5522 BFGS: 26 14:00:22 -469.505315 3.2635 BFGS: 27 14:00:22 -470.005565 2.9623 BFGS: 28 14:00:22 -470.455482 2.6533 BFGS: 29 14:00:23 -470.852913 2.3303 BFGS: 30 14:00:23 -471.196938 2.0052 BFGS: 31 14:00:24 -471.485639 1.6593 BFGS: 32 14:00:24 -471.718560 1.3111 BFGS: 33 14:00:24 -471.893663 0.9439 BFGS: 34 14:00:25 -472.010155 0.5749 BFGS: 35 14:00:25 -472.067111 0.1946 BFGS: 36 14:00:25 -472.074303 0.1206 BFGS: 37 14:00:25 -472.075196 0.0794 BFGS: 38 14:00:26 -472.076118 0.0616 BFGS: 39 14:00:26 -472.076928 0.0099 BFGS: 40 14:00:26 -472.076959 0.0031 BFGS: 41 14:00:27 -472.076959 0.0005 BFGS: 42 14:00:27 -472.076959 0.0002 BFGS: 43 14:00:28 -472.076959 0.0000 BFGS: 44 14:00:28 -472.076959 0.0000 BFGS: 45 14:00:28 -472.076959 0.0000 BFGS: 46 14:00:28 -472.076959 0.0000 Minimization converged after 46 steps. Maximum force component: 3.2569611345285393e-10 eV/Angstrom Maximum stress component: 1.2560230010686613e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.48989150e-01 6.13041541e-36 5.00000000e-01] [8.51010850e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 1.48989150e-01 4.25602232e-36] [5.00000000e-01 8.51010850e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 1.48989150e-01] [0.00000000e+00 5.00000000e-01 8.51010850e-01] [7.82361764e-01 7.82361764e-01 7.82361764e-01] [2.17638236e-01 2.17638236e-01 7.82361764e-01] [2.17638236e-01 7.82361764e-01 2.17638236e-01] [7.82361764e-01 2.17638236e-01 2.17638236e-01] [2.17638236e-01 2.17638236e-01 2.17638236e-01] [7.82361764e-01 7.82361764e-01 2.17638236e-01] [7.82361764e-01 2.17638236e-01 7.82361764e-01] [2.17638236e-01 7.82361764e-01 7.82361764e-01] [2.30036878e-01 0.00000000e+00 0.00000000e+00] [7.69963122e-01 6.21353227e-37 0.00000000e+00] [0.00000000e+00 2.30036878e-01 0.00000000e+00] [0.00000000e+00 7.69963122e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 2.30036878e-01] [1.10343218e-36 0.00000000e+00 7.69963122e-01] [5.00000000e-01 6.57895654e-01 2.32630204e-01] [5.00000000e-01 3.42104346e-01 2.32630204e-01] [5.00000000e-01 6.57895654e-01 7.67369796e-01] [5.00000000e-01 3.42104346e-01 7.67369796e-01] [2.32630204e-01 5.00000000e-01 6.57895654e-01] [2.32630204e-01 5.00000000e-01 3.42104346e-01] [7.67369796e-01 5.00000000e-01 6.57895654e-01] [7.67369796e-01 5.00000000e-01 3.42104346e-01] [6.57895654e-01 2.32630204e-01 5.00000000e-01] [3.42104346e-01 2.32630204e-01 5.00000000e-01] [6.57895654e-01 7.67369796e-01 5.00000000e-01] [3.42104346e-01 7.67369796e-01 5.00000000e-01] [2.92834584e-01 5.00000000e-01 0.00000000e+00] [7.07165416e-01 5.00000000e-01 6.13966210e-37] [0.00000000e+00 2.92834584e-01 5.00000000e-01] [2.10880366e-36 7.07165416e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.92834584e-01] [5.00000000e-01 8.07923017e-37 7.07165416e-01]] cellpar = Cell([[7.902013233163536, -2.4024776849271246e-36, 0.0], [1.3709408874308238e-36, 7.902013233163536, 0.0], [0.0, 0.0, 7.902013233163536]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.13434852e-10 1.29866444e-31 0.00000000e+00] [-3.13434852e-10 -2.59732888e-31 0.00000000e+00] [ 5.43786300e-47 3.13434852e-10 1.29866444e-31] [-5.43786300e-47 -3.13434852e-10 -1.94799666e-31] [ 1.29866444e-31 -3.94837650e-68 3.13434852e-10] [-2.59732888e-31 7.89675301e-68 -3.13434852e-10] [ 1.13592904e-11 1.13592904e-11 1.13592904e-11] [-1.13592904e-11 -1.13592904e-11 1.13592904e-11] [-1.13592904e-11 1.13592904e-11 -1.13592904e-11] [ 1.13592904e-11 -1.13592904e-11 -1.13592904e-11] [-1.13592904e-11 -1.13592904e-11 -1.13592904e-11] [ 1.13592904e-11 1.13592904e-11 -1.13592904e-11] [ 1.13592904e-11 -1.13592904e-11 1.13592904e-11] [-1.13592904e-11 1.13592904e-11 1.13592904e-11] [-1.63259445e-10 4.96363599e-47 -1.29866444e-31] [ 1.63259445e-10 -4.86999165e-32 0.00000000e+00] [-2.83243069e-47 -1.63259445e-10 0.00000000e+00] [ 2.83243069e-47 1.63259445e-10 0.00000000e+00] [-2.25308681e-68 -1.29866444e-31 -1.63259445e-10] [ 0.00000000e+00 0.00000000e+00 1.63259445e-10] [ 5.65058683e-47 3.25696113e-10 -3.47884847e-11] [-5.65058683e-47 -3.25696113e-10 -3.47884847e-11] [ 5.65058683e-47 3.25696113e-10 3.47884847e-11] [-5.65058683e-47 -3.25696113e-10 3.47884847e-11] [-3.47884847e-11 1.05768689e-47 3.25696113e-10] [-3.47884847e-11 1.05768689e-47 -3.25696113e-10] [ 3.47884847e-11 -1.05768689e-47 3.25696113e-10] [ 3.47884847e-11 -1.05768689e-47 -3.25696113e-10] [ 3.25696113e-10 -3.47884847e-11 0.00000000e+00] [-3.25696113e-10 -3.47884847e-11 0.00000000e+00] [ 3.25696113e-10 3.47884847e-11 0.00000000e+00] [-3.25696113e-10 3.47884847e-11 0.00000000e+00] [ 5.78362133e-11 -1.75841533e-47 0.00000000e+00] [-5.78362133e-11 1.75841533e-47 0.00000000e+00] [ 1.00341555e-47 5.78362133e-11 0.00000000e+00] [-1.00341555e-47 -5.78362133e-11 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 5.78362133e-11] [ 0.00000000e+00 0.00000000e+00 -5.78362133e-11]] stress = [-1.25602300e-12 -1.25602300e-12 -1.25602300e-12 0.00000000e+00 0.00000000e+00 -5.26397341e-34] energy per atom = -12.104537422596286 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0