element(s): ['C', 'Fe'] AFLOW prototype label: AB3_oP16_62_c_cd Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.5819', '1.2548953', '0.8153317', '0.87935833', '0.56538952', '0.033374357', '0.1447984', '0.82176834', '0.9394567', '0.34163619'] Parameter values for parameter set 1: ['5.3664', '1.2922443', '0.93984794', '0.35738638', '0.54444402', '0.046892097', '0.3121214', '0.81680202', '0.93061887', '0.16103236'] model name: EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe'] representative atom coordinates = [[0.87935833 0.25 0.56538952] [0.03337436 0.25 0.1447984 ] [0.82176834 0.9394567 0.34163619]] spacegroup = 62 cell = [[5.5819, 0, 0], [0, 7.0047, 0], [0, 0, 4.5511]] ========================================= Step Time Energy fmax BFGS: 0 09:10:33 -59.807580 2.5155 BFGS: 1 09:10:33 -60.413504 2.6652 BFGS: 2 09:10:33 -61.033543 2.7420 BFGS: 3 09:10:33 -61.520701 2.7356 BFGS: 4 09:10:33 -61.930205 2.6770 BFGS: 5 09:10:33 -62.293330 2.5812 BFGS: 6 09:10:33 -62.623005 2.4548 BFGS: 7 09:10:33 -62.925536 2.3010 BFGS: 8 09:10:33 -63.202632 2.1221 BFGS: 9 09:10:33 -63.451864 1.9218 BFGS: 10 09:10:33 -63.705139 3.8819 BFGS: 11 09:10:33 -63.923047 5.3751 BFGS: 12 09:10:33 -64.311711 7.6126 BFGS: 13 09:10:33 -65.102889 3.7851 BFGS: 14 09:10:33 -65.258464 1.6142 BFGS: 15 09:10:33 -65.731404 8.0290 BFGS: 16 09:10:33 -66.045310 2.7997 BFGS: 17 09:10:33 -66.170329 1.8985 BFGS: 18 09:10:33 -66.167829 5.6479 BFGS: 19 09:10:33 -66.261642 1.7595 BFGS: 20 09:10:33 -66.290626 1.0223 BFGS: 21 09:10:33 -66.326720 1.0041 BFGS: 22 09:10:33 -66.357422 1.0187 BFGS: 23 09:10:33 -66.389107 1.0907 BFGS: 24 09:10:33 -66.422300 1.1676 BFGS: 25 09:10:33 -66.455121 1.2373 BFGS: 26 09:10:33 -66.484977 1.3355 BFGS: 27 09:10:33 -66.509582 1.4856 BFGS: 28 09:10:33 -66.527857 1.6904 BFGS: 29 09:10:33 -66.540901 1.8863 BFGS: 30 09:10:33 -66.556796 2.0573 BFGS: 31 09:10:33 -66.583763 2.2192 BFGS: 32 09:10:33 -66.614031 2.3110 BFGS: 33 09:10:33 -66.645258 2.3512 BFGS: 34 09:10:33 -66.676794 2.3571 BFGS: 35 09:10:33 -66.708721 2.3385 BFGS: 36 09:10:33 -66.741100 2.3008 BFGS: 37 09:10:33 -66.773944 2.2475 BFGS: 38 09:10:33 -66.807216 2.1805 BFGS: 39 09:10:33 -66.840831 2.1013 BFGS: 40 09:10:33 -66.874716 2.0058 BFGS: 41 09:10:33 -66.907947 1.8857 BFGS: 42 09:10:33 -66.937843 1.7610 BFGS: 43 09:10:33 -66.968241 1.6307 BFGS: 44 09:10:33 -67.002379 1.4828 BFGS: 45 09:10:33 -67.040342 1.3215 BFGS: 46 09:10:33 -67.082342 1.1541 BFGS: 47 09:10:33 -67.128786 0.9877 BFGS: 48 09:10:33 -67.180078 0.6979 BFGS: 49 09:10:33 -67.223970 1.2422 BFGS: 50 09:10:33 -67.265295 1.9730 BFGS: 51 09:10:33 -67.306021 2.5916 BFGS: 52 09:10:33 -67.345001 3.1123 BFGS: 53 09:10:33 -67.381367 3.4955 BFGS: 54 09:10:33 -67.415085 3.7039 BFGS: 55 09:10:33 -67.447072 3.6561 BFGS: 56 09:10:33 -67.478552 3.2691 BFGS: 57 09:10:33 -67.510127 2.5057 BFGS: 58 09:10:33 -67.542093 1.4327 BFGS: 59 09:10:33 -67.577120 0.5855 BFGS: 60 09:10:33 -67.617972 0.8612 BFGS: 61 09:10:33 -67.665450 1.1111 BFGS: 62 09:10:33 -67.719521 1.2816 BFGS: 63 09:10:33 -67.777805 1.4622 BFGS: 64 09:10:33 -67.838773 1.7057 BFGS: 65 09:10:33 -67.901369 2.0171 BFGS: 66 09:10:33 -67.967861 2.3499 BFGS: 67 09:10:33 -68.038536 2.6138 BFGS: 68 09:10:33 -68.111810 2.7641 BFGS: 69 09:10:33 -68.188042 2.7785 BFGS: 70 09:10:33 -68.267514 2.5918 BFGS: 71 09:10:33 -68.353564 2.2051 BFGS: 72 09:10:33 -68.431465 1.8826 BFGS: 73 09:10:33 -68.513865 1.4159 BFGS: 74 09:10:33 -68.596022 2.5899 BFGS: 75 09:10:33 -68.721816 2.6561 BFGS: 76 09:10:33 -69.361252 8.4097 BFGS: 77 09:10:33 -70.060924 11.2048 BFGS: 78 09:10:33 -70.242423 7.8710 BFGS: 79 09:10:33 -70.365042 1.9854 BFGS: 80 09:10:33 -70.402043 1.2370 BFGS: 81 09:10:33 -70.414365 0.5297 BFGS: 82 09:10:33 -70.423133 0.5487 BFGS: 83 09:10:33 -70.426923 0.6730 BFGS: 84 09:10:33 -70.430038 0.6433 BFGS: 85 09:10:33 -70.434011 0.5659 BFGS: 86 09:10:33 -70.437686 0.2714 BFGS: 87 09:10:33 -70.439252 0.1909 BFGS: 88 09:10:33 -70.439598 0.1823 BFGS: 89 09:10:33 -70.439777 0.2074 BFGS: 90 09:10:33 -70.440105 0.2166 BFGS: 91 09:10:33 -70.440522 0.1957 BFGS: 92 09:10:33 -70.440828 0.1455 BFGS: 93 09:10:33 -70.440930 0.1075 BFGS: 94 09:10:33 -70.440963 0.0962 BFGS: 95 09:10:33 -70.441003 0.1045 BFGS: 96 09:10:33 -70.441084 0.1024 BFGS: 97 09:10:33 -70.441190 0.0748 BFGS: 98 09:10:33 -70.441265 0.0283 BFGS: 99 09:10:33 -70.441285 0.0076 BFGS: 100 09:10:33 -70.441287 0.0013 BFGS: 101 09:10:33 -70.441287 0.0001 BFGS: 102 09:10:33 -70.441287 0.0000 BFGS: 103 09:10:33 -70.441287 0.0000 BFGS: 104 09:10:33 -70.441287 0.0000 BFGS: 105 09:10:33 -70.441287 0.0000 BFGS: 106 09:10:33 -70.441287 0.0000 Minimization converged after 106 steps. Maximum force component: 5.036938944928682e-09 eV/Angstrom Maximum stress component: 7.080388394577002e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.90350961 0.25 0.55216557] [0.59649039 0.75 0.05216557] [0.09649039 0.75 0.44783443] [0.40350961 0.25 0.94783443] [0.0533105 0.25 0.17983644] [0.4466895 0.75 0.67983644] [0.9466895 0.75 0.82016356] [0.5533105 0.25 0.32016356] [0.75311413 0.92726979 0.33413926] [0.74688587 0.07273021 0.83413926] [0.24688587 0.42726979 0.66586074] [0.25311413 0.57273021 0.16586074] [0.24688587 0.07273021 0.66586074] [0.25311413 0.92726979 0.16586074] [0.75311413 0.57273021 0.33413926] [0.74688587 0.42726979 0.83413926]] cellpar = Cell([[4.452183677053053, 2.2720181912436273e-35, 0.0], [8.73048991891724e-35, 6.546619180754702, 0.0], [0.0, 0.0, 4.839038046501968]]) forces = [[-5.03693894e-09 1.13616183e-28 3.82614274e-09] [ 5.03693894e-09 1.23944926e-28 3.82614274e-09] [ 5.03693894e-09 -1.23944926e-28 -3.82614274e-09] [-5.03693894e-09 -3.09862316e-29 -3.82614274e-09] [ 4.92771313e-09 9.68319737e-31 -3.56717207e-09] [-4.92771313e-09 -1.29109298e-30 -3.56717207e-09] [-4.92771313e-09 -1.29109298e-30 3.56717207e-09] [ 4.92771313e-09 1.45247961e-30 3.56717207e-09] [-1.35562528e-10 -1.72794125e-09 -1.77473376e-09] [ 1.35562528e-10 1.72794125e-09 -1.77473376e-09] [ 1.35562528e-10 -1.72794125e-09 1.77473376e-09] [-1.35562528e-10 1.72794125e-09 1.77473376e-09] [ 1.35562528e-10 1.72794125e-09 1.77473376e-09] [-1.35562528e-10 -1.72794125e-09 1.77473376e-09] [-1.35562528e-10 1.72794125e-09 -1.77473376e-09] [ 1.35562528e-10 -1.72794125e-09 -1.77473376e-09]] stress = [ 4.81331415e-11 7.08038839e-11 -2.90876266e-11 0.00000000e+00 0.00000000e+00 8.66084488e-31] energy per atom = -4.402580452507757 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe'] representative atom coordinates = [[0.35738638 0.25 0.54444402] [0.0468921 0.25 0.3121214 ] [0.81680202 0.93061887 0.16103236]] spacegroup = 62 cell = [[5.3664, 0, 0], [0, 6.9347, 0], [0, 0, 5.0436]] ========================================= Step Time Energy fmax BFGS: 0 09:10:35 -59.671620 2.8816 BFGS: 1 09:10:35 -60.086078 2.9355 BFGS: 2 09:10:35 -60.579074 2.9078 BFGS: 3 09:10:35 -61.049758 2.9730 BFGS: 4 09:10:35 -61.669582 8.6990 BFGS: 5 09:10:36 -62.111700 9.8847 BFGS: 6 09:10:36 -62.504691 10.0613 BFGS: 7 09:10:36 -62.898276 9.4065 BFGS: 8 09:10:36 -63.310895 7.7794 BFGS: 9 09:10:36 -63.775059 4.8732 BFGS: 10 09:10:36 -64.260767 7.6254 BFGS: 11 09:10:36 -64.787779 9.9525 BFGS: 12 09:10:36 -65.362952 11.5234 BFGS: 13 09:10:36 -65.916072 11.4685 BFGS: 14 09:10:36 -66.369020 9.4477 BFGS: 15 09:10:36 -66.658178 5.7500 BFGS: 16 09:10:36 -66.819444 3.2808 BFGS: 17 09:10:36 -66.973118 3.2735 BFGS: 18 09:10:36 -67.160907 2.9352 BFGS: 19 09:10:36 -67.290763 2.7132 BFGS: 20 09:10:36 -67.404068 2.4343 BFGS: 21 09:10:36 -67.508678 2.1387 BFGS: 22 09:10:36 -67.543143 4.0898 BFGS: 23 09:10:36 -67.695329 2.0359 BFGS: 24 09:10:36 -67.769395 1.6706 BFGS: 25 09:10:36 -67.807349 1.0888 BFGS: 26 09:10:36 -67.822314 0.7559 BFGS: 27 09:10:36 -68.053129 6.6638 BFGS: 28 09:10:36 -68.493260 3.8551 BFGS: 29 09:10:36 -68.348601 7.1787 BFGS: 30 09:10:36 -68.610039 2.9613 BFGS: 31 09:10:36 -68.483828 6.9726 BFGS: 32 09:10:36 -68.670914 0.5197 BFGS: 33 09:10:36 -68.681138 0.4565 BFGS: 34 09:10:36 -68.694905 0.4257 BFGS: 35 09:10:36 -68.696959 0.1551 BFGS: 36 09:10:36 -68.698458 0.1966 BFGS: 37 09:10:36 -68.698739 0.1925 BFGS: 38 09:10:36 -68.698954 0.1401 BFGS: 39 09:10:36 -68.699120 0.0714 BFGS: 40 09:10:36 -68.699276 0.1001 BFGS: 41 09:10:36 -68.699443 0.1756 BFGS: 42 09:10:36 -68.699657 0.1817 BFGS: 43 09:10:36 -68.699803 0.0945 BFGS: 44 09:10:36 -68.699871 0.0783 BFGS: 45 09:10:36 -68.699908 0.0675 BFGS: 46 09:10:36 -68.699957 0.0923 BFGS: 47 09:10:36 -68.700014 0.0943 BFGS: 48 09:10:36 -68.700060 0.0568 BFGS: 49 09:10:36 -68.700084 0.0451 BFGS: 50 09:10:36 -68.700097 0.0497 BFGS: 51 09:10:36 -68.700118 0.0615 BFGS: 52 09:10:36 -68.700154 0.0853 BFGS: 53 09:10:36 -68.700206 0.0860 BFGS: 54 09:10:36 -68.700248 0.0712 BFGS: 55 09:10:36 -68.700267 0.0651 BFGS: 56 09:10:36 -68.700277 0.0602 BFGS: 57 09:10:36 -68.700293 0.0545 BFGS: 58 09:10:36 -68.700327 0.0777 BFGS: 59 09:10:36 -68.700384 0.0971 BFGS: 60 09:10:36 -68.700447 0.0823 BFGS: 61 09:10:36 -68.700479 0.0586 BFGS: 62 09:10:36 -68.700486 0.0657 BFGS: 63 09:10:36 -68.700488 0.0676 BFGS: 64 09:10:36 -68.700489 0.0696 BFGS: 65 09:10:36 -68.700489 0.0697 BFGS: 66 09:10:36 -68.700491 0.0712 BFGS: 67 09:10:36 -68.700494 0.0724 BFGS: 68 09:10:36 -68.700503 0.0749 BFGS: 69 09:10:36 -68.700525 0.0781 BFGS: 70 09:10:36 -68.700583 0.0850 BFGS: 71 09:10:36 -68.700722 0.1267 BFGS: 72 09:10:36 -68.701028 0.1749 BFGS: 73 09:10:36 -68.701545 0.1958 BFGS: 74 09:10:36 -68.702068 0.1391 BFGS: 75 09:10:36 -68.702293 0.0428 BFGS: 76 09:10:36 -68.702326 0.0031 BFGS: 77 09:10:36 -68.702327 0.0007 BFGS: 78 09:10:36 -68.702327 0.0002 BFGS: 79 09:10:36 -68.702327 0.0001 BFGS: 80 09:10:36 -68.702327 0.0000 BFGS: 81 09:10:36 -68.702327 0.0000 BFGS: 82 09:10:36 -68.702327 0.0000 BFGS: 83 09:10:36 -68.702327 0.0000 BFGS: 84 09:10:36 -68.702327 0.0000 Minimization converged after 84 steps. Maximum force component: 5.23235979673839e-09 eV/Angstrom Maximum stress component: 9.419922826112033e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.31647258 0.25 0.54373236] [0.18352742 0.75 0.04373236] [0.68352742 0.75 0.45626764] [0.81647258 0.25 0.95626764] [0.01222676 0.25 0.31136915] [0.48777324 0.75 0.81136915] [0.98777324 0.75 0.68863085] [0.51222676 0.25 0.18863085] [0.80662393 0.93223979 0.17540313] [0.69337607 0.06776021 0.67540313] [0.19337607 0.43223979 0.82459687] [0.30662393 0.56776021 0.32459687] [0.19337607 0.06776021 0.82459687] [0.30662393 0.93223979 0.32459687] [0.80662393 0.56776021 0.17540313] [0.69337607 0.43223979 0.67540313]] cellpar = Cell([[5.263682668160632, -7.226215609574733e-36, 0.0], [-1.1952898766298475e-34, 6.999373220686665, 0.0], [0.0, 0.0, 4.568417310573571]]) forces = [[ 5.16157100e-10 2.20861276e-29 5.23235980e-09] [-5.16157100e-10 2.65033531e-28 5.23235980e-09] [-5.16157100e-10 7.08603221e-46 -5.23235980e-09] [ 5.16157100e-10 -4.41722552e-29 -5.23235980e-09] [-1.07070551e-09 7.54896939e-31 -7.42045849e-10] [ 1.07070551e-09 -1.46991172e-45 -7.42045849e-10] [ 1.07070551e-09 -1.46991172e-45 7.42045849e-10] [-1.07070551e-09 -1.50979388e-31 7.42045849e-10] [-4.53777833e-10 -1.33684870e-09 1.08249662e-09] [ 4.53777833e-10 1.33684870e-09 1.08249662e-09] [ 4.53777833e-10 -1.33684870e-09 -1.08249662e-09] [-4.53777833e-10 1.33684870e-09 -1.08249662e-09] [ 4.53777833e-10 1.33684870e-09 -1.08249662e-09] [-4.53777833e-10 -1.33684870e-09 -1.08249662e-09] [-4.53777833e-10 1.33684870e-09 1.08249662e-09] [ 4.53777833e-10 -1.33684870e-09 1.08249662e-09]] stress = [-9.41992283e-11 6.89709564e-11 -8.73142835e-11 0.00000000e+00 0.00000000e+00 -1.37035017e-30] energy per atom = -4.293895451209547 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1