element(s): ['Al', 'Pd'] AFLOW prototype label: AB5_oP24_62_c_5c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.8451', '0.3703147', '0.75421158', '0.082272996', '0.11911481', '0.2960876', '0.78786714', '0.0414814', '0.78580356', '0.33887903', '0.45906783', '0.069998985', '0.4296433', '0.31584445', '0.11759371'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] representative atom coordinates = [[0.082273 0.25 0.11911481] [0.2960876 0.25 0.78786714] [0.0414814 0.25 0.78580356] [0.33887903 0.25 0.45906783] [0.06999898 0.25 0.4296433 ] [0.31584445 0.25 0.11759371]] spacegroup = 62 cell = [[10.8451, 0, 0], [0, 4.0161, 0], [0, 0, 8.1795]] ========================================= Step Time Energy fmax BFGS: 0 14:42:14 -90.774165 1.354696 BFGS: 1 14:42:14 -91.083058 1.189478 BFGS: 2 14:42:14 -91.668252 0.829212 BFGS: 3 14:42:15 -91.995787 0.573156 BFGS: 4 14:42:15 -92.115956 0.508456 BFGS: 5 14:42:15 -92.163592 0.488445 BFGS: 6 14:42:15 -92.316153 0.386250 BFGS: 7 14:42:15 -92.404420 0.440398 BFGS: 8 14:42:15 -92.443526 0.421825 BFGS: 9 14:42:15 -92.537236 0.426979 BFGS: 10 14:42:15 -92.618382 0.433383 BFGS: 11 14:42:15 -92.690435 0.312227 BFGS: 12 14:42:15 -92.727756 0.312703 BFGS: 13 14:42:15 -92.749971 0.301222 BFGS: 14 14:42:15 -92.777952 0.293724 BFGS: 15 14:42:15 -92.818529 0.418683 BFGS: 16 14:42:15 -92.857823 0.485606 BFGS: 17 14:42:15 -92.891208 0.452223 BFGS: 18 14:42:15 -92.923757 0.349477 BFGS: 19 14:42:15 -92.960215 0.262620 BFGS: 20 14:42:15 -92.995008 0.195770 BFGS: 21 14:42:15 -93.013546 0.178855 BFGS: 22 14:42:15 -93.020691 0.169391 BFGS: 23 14:42:15 -93.026742 0.159616 BFGS: 24 14:42:15 -93.035389 0.146306 BFGS: 25 14:42:15 -93.043551 0.128791 BFGS: 26 14:42:15 -93.048834 0.119868 BFGS: 27 14:42:15 -93.052125 0.115573 BFGS: 28 14:42:15 -93.055984 0.112750 BFGS: 29 14:42:15 -93.062128 0.114528 BFGS: 30 14:42:15 -93.068481 0.092988 BFGS: 31 14:42:15 -93.072222 0.098191 BFGS: 32 14:42:15 -93.073982 0.101958 BFGS: 33 14:42:15 -93.075674 0.100557 BFGS: 34 14:42:16 -93.078781 0.093255 BFGS: 35 14:42:16 -93.082707 0.079560 BFGS: 36 14:42:16 -93.085580 0.070350 BFGS: 37 14:42:16 -93.086696 0.064303 BFGS: 38 14:42:16 -93.087313 0.060373 BFGS: 39 14:42:16 -93.088447 0.052608 BFGS: 40 14:42:16 -93.090670 0.063002 BFGS: 41 14:42:16 -93.094115 0.077957 BFGS: 42 14:42:16 -93.097251 0.073119 BFGS: 43 14:42:16 -93.098720 0.076719 BFGS: 44 14:42:16 -93.099263 0.074930 BFGS: 45 14:42:16 -93.099805 0.070896 BFGS: 46 14:42:16 -93.100864 0.061353 BFGS: 47 14:42:16 -93.102422 0.049947 BFGS: 48 14:42:16 -93.103938 0.047029 BFGS: 49 14:42:16 -93.104809 0.037972 BFGS: 50 14:42:16 -93.105211 0.034873 BFGS: 51 14:42:16 -93.105514 0.025299 BFGS: 52 14:42:16 -93.105790 0.015206 BFGS: 53 14:42:16 -93.105918 0.013563 BFGS: 54 14:42:16 -93.105962 0.011417 BFGS: 55 14:42:16 -93.105991 0.008696 BFGS: 56 14:42:16 -93.106025 0.005807 BFGS: 57 14:42:16 -93.106043 0.002643 BFGS: 58 14:42:16 -93.106047 0.002133 BFGS: 59 14:42:16 -93.106048 0.001906 BFGS: 60 14:42:16 -93.106048 0.001813 BFGS: 61 14:42:16 -93.106048 0.001836 BFGS: 62 14:42:16 -93.106049 0.001767 BFGS: 63 14:42:16 -93.106050 0.001644 BFGS: 64 14:42:16 -93.106051 0.001534 BFGS: 65 14:42:16 -93.106052 0.001567 BFGS: 66 14:42:16 -93.106053 0.001692 BFGS: 67 14:42:16 -93.106054 0.001439 BFGS: 68 14:42:16 -93.106054 0.000839 BFGS: 69 14:42:16 -93.106055 0.000730 BFGS: 70 14:42:16 -93.106055 0.000504 BFGS: 71 14:42:17 -93.106055 0.000393 BFGS: 72 14:42:17 -93.106055 0.000230 BFGS: 73 14:42:17 -93.106055 0.000092 BFGS: 74 14:42:17 -93.106055 0.000014 BFGS: 75 14:42:17 -93.106055 0.000002 BFGS: 76 14:42:17 -93.106055 0.000000 BFGS: 77 14:42:17 -93.106055 0.000000 BFGS: 78 14:42:17 -93.106055 0.000000 Minimization converged after 78 steps. Maximum force component: 2.378984897695701e-09 eV/Angstrom Maximum stress component: 4.819331869577296e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.06213543 0.25 0.08277702] [0.43786457 0.75 0.58277702] [0.93786457 0.75 0.91722298] [0.56213543 0.25 0.41722298] [0.31259765 0.25 0.74927352] [0.18740235 0.75 0.24927352] [0.68740235 0.75 0.25072648] [0.81259765 0.25 0.75072648] [0.06489114 0.25 0.74534766] [0.43510886 0.75 0.24534766] [0.93510886 0.75 0.25465234] [0.56489114 0.25 0.75465234] [0.30963192 0.25 0.41317 ] [0.19036808 0.75 0.91317 ] [0.69036808 0.75 0.58683 ] [0.80963192 0.25 0.08683 ] [0.06185064 0.25 0.41661142] [0.43814936 0.75 0.91661142] [0.93814936 0.75 0.58338858] [0.56185064 0.25 0.08338858] [0.31256024 0.25 0.08081218] [0.18743976 0.75 0.58081218] [0.68743976 0.75 0.91918782] [0.81256024 0.25 0.41918782]] cellpar = Cell([[11.082834372362992, 1.445260465387188e-35, 0.0], [1.0386065015938636e-35, 3.914735854937251, 0.0], [0.0, 0.0, 8.312255812837828]]) forces = [[ 2.37898490e-09 -7.72045518e-31 -6.49283012e-10] [-2.37898490e-09 -3.10232266e-45 -6.49283012e-10] [-2.37898490e-09 -7.72045518e-31 6.49283012e-10] [ 2.37898490e-09 7.72045518e-31 6.49283012e-10] [ 9.91546827e-10 -7.72045518e-31 -2.40357084e-10] [-9.91546827e-10 -3.86022759e-31 -2.40357084e-10] [-9.91546827e-10 -1.29302973e-45 2.40357084e-10] [ 9.91546827e-10 3.86022759e-31 2.40357084e-10] [-6.26977157e-10 7.72045518e-31 6.58834027e-10] [ 6.26977157e-10 8.17611513e-46 6.58834027e-10] [ 6.26977157e-10 -7.72045518e-31 -6.58834027e-10] [-6.26977157e-10 7.72045518e-31 -6.58834027e-10] [ 3.49052980e-10 3.86022759e-31 -4.98011774e-10] [-3.49052980e-10 1.15806828e-30 -4.98011774e-10] [-3.49052980e-10 -3.86022759e-31 4.98011774e-10] [ 3.49052980e-10 1.15806828e-30 4.98011774e-10] [-4.64599318e-10 -6.05862187e-46 1.30020939e-09] [ 4.64599318e-10 7.72045518e-31 1.30020939e-09] [ 4.64599318e-10 -1.54409104e-30 -1.30020939e-09] [-4.64599318e-10 -7.72045518e-31 -1.30020939e-09] [-9.51798398e-10 -1.24119566e-45 1.71377587e-10] [ 9.51798398e-10 1.54409104e-30 1.71377587e-10] [ 9.51798398e-10 1.24119566e-45 -1.71377587e-10] [-9.51798398e-10 1.54409104e-30 -1.71377587e-10]] stress = [-4.81933187e-11 -3.25888912e-12 3.96783411e-11 0.00000000e+00 0.00000000e+00 -5.68194661e-34] energy per atom = -3.879418957405336 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0