element(s): ['Mg', 'Pb'] AFLOW prototype label: A2B_oP12_62_2c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.68', '0.5924349', '1.1389193', '0.95680111', '0.31974292', '0.87093684', '0.9423381', '0.76124368', '0.62641446'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Pb'] representative atom coordinates = [[0.95680111 0.25 0.31974292] [0.87093684 0.25 0.9423381 ] [0.76124368 0.25 0.62641446]] spacegroup = 62 cell = [[7.68, 0, 0], [0, 4.5499, 0], [0, 0, 8.7469]] ========================================= Step Time Energy fmax BFGS: 0 14:52:54 -19.233809 0.688420 BFGS: 1 14:52:54 -19.249459 0.671666 BFGS: 2 14:52:54 -19.322979 0.588976 BFGS: 3 14:52:54 -19.386951 0.510284 BFGS: 4 14:52:54 -19.442010 0.435457 BFGS: 5 14:52:54 -19.488739 0.364478 BFGS: 6 14:52:54 -19.527715 0.297360 BFGS: 7 14:52:54 -19.559530 0.234114 BFGS: 8 14:52:54 -19.584825 0.174766 BFGS: 9 14:52:54 -19.604349 0.207414 BFGS: 10 14:52:54 -19.619058 0.247254 BFGS: 11 14:52:54 -19.630327 0.285836 BFGS: 12 14:52:54 -19.640298 0.322885 BFGS: 13 14:52:54 -19.651686 0.359514 BFGS: 14 14:52:54 -19.666749 0.395939 BFGS: 15 14:52:54 -19.686528 0.432189 BFGS: 16 14:52:54 -19.711189 0.468117 BFGS: 17 14:52:54 -19.740494 0.503470 BFGS: 18 14:52:54 -19.774080 0.537995 BFGS: 19 14:52:54 -19.811612 0.571540 BFGS: 20 14:52:54 -19.852850 0.604160 BFGS: 21 14:52:54 -19.897648 0.636146 BFGS: 22 14:52:54 -19.945904 0.667909 BFGS: 23 14:52:54 -19.996956 0.699394 BFGS: 24 14:52:54 -20.048174 0.729143 BFGS: 25 14:52:54 -20.099632 0.757138 BFGS: 26 14:52:54 -20.151285 0.783098 BFGS: 27 14:52:54 -20.203011 0.806584 BFGS: 28 14:52:55 -20.254617 0.827042 BFGS: 29 14:52:55 -20.305853 0.843858 BFGS: 30 14:52:55 -20.356423 0.856418 BFGS: 31 14:52:55 -20.406014 0.864172 BFGS: 32 14:52:55 -20.454316 0.866673 BFGS: 33 14:52:55 -20.501066 0.863587 BFGS: 34 14:52:55 -20.546078 0.854682 BFGS: 35 14:52:55 -20.589283 0.839837 BFGS: 36 14:52:55 -20.630743 0.819042 BFGS: 37 14:52:55 -20.670662 0.792437 BFGS: 38 14:52:55 -20.709332 0.760317 BFGS: 39 14:52:55 -20.747027 0.723112 BFGS: 40 14:52:55 -20.783885 0.681410 BFGS: 41 14:52:55 -20.819777 0.635935 BFGS: 42 14:52:55 -20.854328 0.587536 BFGS: 43 14:52:55 -20.887193 0.537127 BFGS: 44 14:52:55 -20.918598 0.485562 BFGS: 45 14:52:55 -20.949728 0.433426 BFGS: 46 14:52:55 -20.982320 0.380491 BFGS: 47 14:52:55 -21.017608 0.324075 BFGS: 48 14:52:55 -21.056650 0.273139 BFGS: 49 14:52:55 -21.099576 0.269452 BFGS: 50 14:52:55 -21.143198 0.258340 BFGS: 51 14:52:55 -21.166877 0.250514 BFGS: 52 14:52:55 -21.182878 0.225765 BFGS: 53 14:52:55 -21.194766 0.222831 BFGS: 54 14:52:55 -21.213594 0.188402 BFGS: 55 14:52:55 -21.230713 0.118177 BFGS: 56 14:52:55 -21.239277 0.087186 BFGS: 57 14:52:55 -21.241551 0.070168 BFGS: 58 14:52:55 -21.242659 0.073238 BFGS: 59 14:52:55 -21.244199 0.071319 BFGS: 60 14:52:55 -21.246769 0.061652 BFGS: 61 14:52:55 -21.249217 0.060350 BFGS: 62 14:52:56 -21.250540 0.053335 BFGS: 63 14:52:56 -21.251013 0.047984 BFGS: 64 14:52:56 -21.251405 0.049780 BFGS: 65 14:52:56 -21.252212 0.049729 BFGS: 66 14:52:56 -21.253470 0.042434 BFGS: 67 14:52:56 -21.254745 0.023486 BFGS: 68 14:52:56 -21.255347 0.018617 BFGS: 69 14:52:56 -21.255483 0.016261 BFGS: 70 14:52:56 -21.255531 0.014566 BFGS: 71 14:52:56 -21.255635 0.013347 BFGS: 72 14:52:56 -21.255828 0.014539 BFGS: 73 14:52:56 -21.256114 0.015633 BFGS: 74 14:52:56 -21.256338 0.009918 BFGS: 75 14:52:56 -21.256416 0.009803 BFGS: 76 14:52:56 -21.256434 0.008825 BFGS: 77 14:52:56 -21.256449 0.007805 BFGS: 78 14:52:56 -21.256485 0.006817 BFGS: 79 14:52:56 -21.256556 0.008022 BFGS: 80 14:52:56 -21.256664 0.008629 BFGS: 81 14:52:56 -21.256750 0.005566 BFGS: 82 14:52:56 -21.256778 0.003038 BFGS: 83 14:52:56 -21.256781 0.001829 BFGS: 84 14:52:56 -21.256781 0.001649 BFGS: 85 14:52:56 -21.256781 0.001593 BFGS: 86 14:52:56 -21.256781 0.001445 BFGS: 87 14:52:56 -21.256782 0.001228 BFGS: 88 14:52:56 -21.256783 0.001363 BFGS: 89 14:52:56 -21.256786 0.001298 BFGS: 90 14:52:56 -21.256789 0.000980 BFGS: 91 14:52:56 -21.256790 0.000436 BFGS: 92 14:52:56 -21.256790 0.000077 BFGS: 93 14:52:56 -21.256790 0.000006 BFGS: 94 14:52:56 -21.256790 0.000002 BFGS: 95 14:52:56 -21.256790 0.000001 BFGS: 96 14:52:56 -21.256790 0.000000 BFGS: 97 14:52:56 -21.256790 0.000000 Minimization converged after 97 steps. Maximum force component: 3.418103963210995e-09 eV/Angstrom Maximum stress component: 2.5149033075096233e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Pb', 'Pb', 'Pb', 'Pb'] basis = [[0.87966649 0.25 0.24869712] [0.62033351 0.75 0.74869712] [0.12033351 0.75 0.75130288] [0.37966649 0.25 0.25130288] [0.87484564 0.25 0.91761524] [0.62515436 0.75 0.41761524] [0.12515436 0.75 0.08238476] [0.37484564 0.25 0.58238476] [0.86946504 0.25 0.58693475] [0.63053496 0.75 0.08693475] [0.13053496 0.75 0.41306525] [0.36946504 0.25 0.91306525]] cellpar = Cell([[6.524771686330706, 3.846033326650109e-36, 0.0], [7.221195388030359e-36, 4.633434717582889, 0.0], [0.0, 0.0, 9.778234621353677]]) forces = [[ 1.59344484e-10 1.71334477e-31 -8.91496961e-10] [-1.59344484e-10 -9.39257686e-47 -8.91496961e-10] [-1.59344484e-10 -1.71334477e-31 8.91496961e-10] [ 1.59344484e-10 9.39257686e-47 8.91496961e-10] [-2.91864428e-09 -1.72039785e-45 -3.41810396e-09] [ 2.91864428e-09 -5.71114923e-32 -3.41810396e-09] [ 2.91864428e-09 1.72039785e-45 3.41810396e-09] [-2.91864428e-09 5.71114923e-32 3.41810396e-09] [-1.42559833e-10 -8.40320390e-47 2.71957035e-09] [ 1.42559833e-10 5.71114923e-32 2.71957035e-09] [ 1.42559833e-10 8.40320390e-47 -2.71957035e-09] [-1.42559833e-10 -5.71114923e-32 -2.71957035e-09]] stress = [ 6.65867641e-11 -6.80856706e-11 2.51490331e-10 0.00000000e+00 0.00000000e+00 -1.57285571e-46] energy per atom = -1.7713991753041556 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0