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 12:37:38 -59.807580 2.515529 BFGS: 1 12:37:38 -60.413504 2.665244 BFGS: 2 12:37:38 -61.033543 2.741992 BFGS: 3 12:37:38 -61.520701 2.735643 BFGS: 4 12:37:38 -61.930205 2.677045 BFGS: 5 12:37:38 -62.293330 2.581176 BFGS: 6 12:37:38 -62.623005 2.454773 BFGS: 7 12:37:38 -62.925536 2.301014 BFGS: 8 12:37:38 -63.202632 2.122142 BFGS: 9 12:37:39 -63.451864 1.921841 BFGS: 10 12:37:39 -63.705139 3.881911 BFGS: 11 12:37:39 -63.923047 5.375114 BFGS: 12 12:37:39 -64.311711 7.612571 BFGS: 13 12:37:39 -65.102889 3.785146 BFGS: 14 12:37:39 -65.258464 1.614168 BFGS: 15 12:37:39 -65.731404 8.028965 BFGS: 16 12:37:39 -66.045310 2.799687 BFGS: 17 12:37:39 -66.170329 1.898450 BFGS: 18 12:37:39 -66.167829 5.647927 BFGS: 19 12:37:40 -66.261642 1.759487 BFGS: 20 12:37:40 -66.290626 1.022339 BFGS: 21 12:37:40 -66.326720 1.004093 BFGS: 22 12:37:40 -66.357422 1.018675 BFGS: 23 12:37:40 -66.389107 1.090685 BFGS: 24 12:37:40 -66.422300 1.167585 BFGS: 25 12:37:40 -66.455121 1.237284 BFGS: 26 12:37:40 -66.484977 1.335533 BFGS: 27 12:37:40 -66.509582 1.485579 BFGS: 28 12:37:40 -66.527857 1.690353 BFGS: 29 12:37:40 -66.540901 1.886256 BFGS: 30 12:37:41 -66.556796 2.057299 BFGS: 31 12:37:41 -66.583763 2.219225 BFGS: 32 12:37:41 -66.614031 2.311038 BFGS: 33 12:37:41 -66.645258 2.351247 BFGS: 34 12:37:41 -66.676794 2.357086 BFGS: 35 12:37:41 -66.708721 2.338452 BFGS: 36 12:37:41 -66.741100 2.300844 BFGS: 37 12:37:41 -66.773944 2.247519 BFGS: 38 12:37:41 -66.807216 2.180530 BFGS: 39 12:37:41 -66.840831 2.101267 BFGS: 40 12:37:42 -66.874716 2.005806 BFGS: 41 12:37:42 -66.907947 1.885734 BFGS: 42 12:37:42 -66.937843 1.761000 BFGS: 43 12:37:42 -66.968241 1.630697 BFGS: 44 12:37:42 -67.002379 1.482786 BFGS: 45 12:37:42 -67.040342 1.321507 BFGS: 46 12:37:42 -67.082342 1.154077 BFGS: 47 12:37:42 -67.128786 0.987730 BFGS: 48 12:37:42 -67.180078 0.697862 BFGS: 49 12:37:42 -67.223970 1.242228 BFGS: 50 12:37:43 -67.265295 1.972952 BFGS: 51 12:37:43 -67.306021 2.591648 BFGS: 52 12:37:43 -67.345001 3.112272 BFGS: 53 12:37:43 -67.381367 3.495501 BFGS: 54 12:37:43 -67.415085 3.703886 BFGS: 55 12:37:43 -67.447072 3.656105 BFGS: 56 12:37:43 -67.478552 3.269075 BFGS: 57 12:37:43 -67.510127 2.505732 BFGS: 58 12:37:43 -67.542093 1.432670 BFGS: 59 12:37:43 -67.577120 0.585495 BFGS: 60 12:37:44 -67.617972 0.861224 BFGS: 61 12:37:44 -67.665450 1.111125 BFGS: 62 12:37:44 -67.719521 1.281587 BFGS: 63 12:37:44 -67.777805 1.462174 BFGS: 64 12:37:44 -67.838773 1.705718 BFGS: 65 12:37:44 -67.901369 2.017129 BFGS: 66 12:37:44 -67.967861 2.349914 BFGS: 67 12:37:44 -68.038536 2.613829 BFGS: 68 12:37:44 -68.111810 2.764051 BFGS: 69 12:37:44 -68.188042 2.778495 BFGS: 70 12:37:45 -68.267514 2.591796 BFGS: 71 12:37:45 -68.353564 2.205079 BFGS: 72 12:37:45 -68.431465 1.882643 BFGS: 73 12:37:45 -68.513865 1.415894 BFGS: 74 12:37:45 -68.596022 2.589902 BFGS: 75 12:37:45 -68.721816 2.656089 BFGS: 76 12:37:45 -69.361252 8.409681 BFGS: 77 12:37:45 -70.060924 11.204832 BFGS: 78 12:37:45 -70.242423 7.871043 BFGS: 79 12:37:45 -70.365042 1.985404 BFGS: 80 12:37:46 -70.402043 1.237029 BFGS: 81 12:37:46 -70.414365 0.529715 BFGS: 82 12:37:46 -70.423133 0.548736 BFGS: 83 12:37:46 -70.426923 0.672983 BFGS: 84 12:37:46 -70.430038 0.643322 BFGS: 85 12:37:46 -70.434011 0.565940 BFGS: 86 12:37:46 -70.437686 0.271371 BFGS: 87 12:37:46 -70.439252 0.190950 BFGS: 88 12:37:46 -70.439598 0.182264 BFGS: 89 12:37:46 -70.439777 0.207385 BFGS: 90 12:37:47 -70.440105 0.216569 BFGS: 91 12:37:47 -70.440522 0.195669 BFGS: 92 12:37:47 -70.440828 0.145473 BFGS: 93 12:37:47 -70.440930 0.107490 BFGS: 94 12:37:47 -70.440963 0.096239 BFGS: 95 12:37:47 -70.441003 0.104481 BFGS: 96 12:37:47 -70.441084 0.102355 BFGS: 97 12:37:47 -70.441190 0.074845 BFGS: 98 12:37:47 -70.441265 0.028271 BFGS: 99 12:37:47 -70.441285 0.007571 BFGS: 100 12:37:48 -70.441287 0.001346 BFGS: 101 12:37:48 -70.441287 0.000142 BFGS: 102 12:37:48 -70.441287 0.000012 BFGS: 103 12:37:48 -70.441287 0.000003 BFGS: 104 12:37:48 -70.441287 0.000000 BFGS: 105 12:37:48 -70.441287 0.000000 BFGS: 106 12:37:48 -70.441287 0.000000 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 12:38:09 -59.671620 2.881587 BFGS: 1 12:38:09 -60.086078 2.935457 BFGS: 2 12:38:09 -60.579074 2.907791 BFGS: 3 12:38:10 -61.049758 2.973010 BFGS: 4 12:38:10 -61.669582 8.699038 BFGS: 5 12:38:10 -62.111700 9.884683 BFGS: 6 12:38:10 -62.504691 10.061274 BFGS: 7 12:38:10 -62.898276 9.406460 BFGS: 8 12:38:10 -63.310895 7.779379 BFGS: 9 12:38:10 -63.775059 4.873160 BFGS: 10 12:38:10 -64.260767 7.625392 BFGS: 11 12:38:11 -64.787779 9.952486 BFGS: 12 12:38:11 -65.362952 11.523418 BFGS: 13 12:38:11 -65.916072 11.468548 BFGS: 14 12:38:11 -66.369020 9.447749 BFGS: 15 12:38:11 -66.658178 5.750040 BFGS: 16 12:38:11 -66.819444 3.280796 BFGS: 17 12:38:11 -66.973118 3.273536 BFGS: 18 12:38:12 -67.160907 2.935248 BFGS: 19 12:38:12 -67.290763 2.713158 BFGS: 20 12:38:12 -67.404068 2.434328 BFGS: 21 12:38:12 -67.508678 2.138658 BFGS: 22 12:38:12 -67.543143 4.089759 BFGS: 23 12:38:12 -67.695329 2.035907 BFGS: 24 12:38:12 -67.769395 1.670623 BFGS: 25 12:38:12 -67.807349 1.088814 BFGS: 26 12:38:12 -67.822314 0.755906 BFGS: 27 12:38:13 -68.053129 6.663770 BFGS: 28 12:38:13 -68.493260 3.855114 BFGS: 29 12:38:13 -68.348601 7.178673 BFGS: 30 12:38:13 -68.610039 2.961298 BFGS: 31 12:38:13 -68.483828 6.972635 BFGS: 32 12:38:13 -68.670914 0.519702 BFGS: 33 12:38:13 -68.681138 0.456468 BFGS: 34 12:38:13 -68.694905 0.425656 BFGS: 35 12:38:14 -68.696959 0.155095 BFGS: 36 12:38:14 -68.698458 0.196609 BFGS: 37 12:38:14 -68.698739 0.192469 BFGS: 38 12:38:14 -68.698954 0.140099 BFGS: 39 12:38:14 -68.699120 0.071421 BFGS: 40 12:38:14 -68.699276 0.100058 BFGS: 41 12:38:14 -68.699443 0.175585 BFGS: 42 12:38:15 -68.699657 0.181673 BFGS: 43 12:38:15 -68.699803 0.094507 BFGS: 44 12:38:15 -68.699871 0.078316 BFGS: 45 12:38:15 -68.699908 0.067463 BFGS: 46 12:38:15 -68.699957 0.092258 BFGS: 47 12:38:15 -68.700014 0.094286 BFGS: 48 12:38:15 -68.700060 0.056815 BFGS: 49 12:38:16 -68.700084 0.045135 BFGS: 50 12:38:16 -68.700097 0.049697 BFGS: 51 12:38:16 -68.700118 0.061504 BFGS: 52 12:38:16 -68.700154 0.085329 BFGS: 53 12:38:16 -68.700206 0.085955 BFGS: 54 12:38:16 -68.700248 0.071201 BFGS: 55 12:38:16 -68.700267 0.065066 BFGS: 56 12:38:17 -68.700277 0.060175 BFGS: 57 12:38:17 -68.700293 0.054496 BFGS: 58 12:38:17 -68.700327 0.077709 BFGS: 59 12:38:17 -68.700384 0.097076 BFGS: 60 12:38:17 -68.700447 0.082275 BFGS: 61 12:38:17 -68.700479 0.058555 BFGS: 62 12:38:17 -68.700486 0.065708 BFGS: 63 12:38:17 -68.700488 0.067644 BFGS: 64 12:38:18 -68.700489 0.069568 BFGS: 65 12:38:18 -68.700489 0.069705 BFGS: 66 12:38:18 -68.700491 0.071165 BFGS: 67 12:38:18 -68.700494 0.072399 BFGS: 68 12:38:18 -68.700503 0.074871 BFGS: 69 12:38:18 -68.700525 0.078116 BFGS: 70 12:38:18 -68.700583 0.085013 BFGS: 71 12:38:18 -68.700722 0.126734 BFGS: 72 12:38:19 -68.701028 0.174850 BFGS: 73 12:38:19 -68.701545 0.195775 BFGS: 74 12:38:19 -68.702068 0.139067 BFGS: 75 12:38:19 -68.702293 0.042842 BFGS: 76 12:38:19 -68.702326 0.003099 BFGS: 77 12:38:19 -68.702327 0.000734 BFGS: 78 12:38:19 -68.702327 0.000218 BFGS: 79 12:38:19 -68.702327 0.000101 BFGS: 80 12:38:20 -68.702327 0.000008 BFGS: 81 12:38:20 -68.702327 0.000001 BFGS: 82 12:38:20 -68.702327 0.000000 BFGS: 83 12:38:20 -68.702327 0.000000 BFGS: 84 12:38:20 -68.702327 0.000000 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