element(s): ['Fe', 'O'] AFLOW prototype label: A2B3_cI80_206_ad_e Parameter names: ['a', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4331', '0.78839716', '0.86755379', '0.41038984', '0.36302195'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.78839716 0. 0.25 ] [0.36755379 0.91038984 0.86302195]] spacegroup = 206 cell = [[9.4331, 0, 0], [0, 9.4331, 0], [0, 0, 9.4331]] ========================================= Step Time Energy fmax BFGS: 0 12:55:21 -389.632624 0.667421 BFGS: 1 12:55:22 -389.937939 0.597999 BFGS: 2 12:55:22 -390.977803 0.564314 BFGS: 3 12:55:22 -391.133493 0.538896 BFGS: 4 12:55:22 -391.152427 0.534693 BFGS: 5 12:55:22 -391.240834 0.507788 BFGS: 6 12:55:22 -391.314706 0.488787 BFGS: 7 12:55:22 -391.378208 0.470345 BFGS: 8 12:55:22 -391.433951 0.452548 BFGS: 9 12:55:23 -391.484362 0.435510 BFGS: 10 12:55:23 -391.531427 0.419332 BFGS: 11 12:55:23 -391.576655 0.404087 BFGS: 12 12:55:23 -391.621119 0.389812 BFGS: 13 12:55:23 -391.665546 0.376521 BFGS: 14 12:55:23 -391.710400 0.364202 BFGS: 15 12:55:23 -391.755966 0.352830 BFGS: 16 12:55:23 -391.802402 0.342368 BFGS: 17 12:55:23 -391.849790 0.332770 BFGS: 18 12:55:23 -391.898159 0.323986 BFGS: 19 12:55:24 -391.947511 0.315966 BFGS: 20 12:55:24 -391.997826 0.308653 BFGS: 21 12:55:24 -392.049079 0.301993 BFGS: 22 12:55:24 -392.101235 0.295933 BFGS: 23 12:55:24 -392.154259 0.290420 BFGS: 24 12:55:24 -392.208113 0.285400 BFGS: 25 12:55:24 -392.262758 0.290390 BFGS: 26 12:55:24 -392.318151 0.305473 BFGS: 27 12:55:24 -392.374250 0.320405 BFGS: 28 12:55:24 -392.431005 0.335221 BFGS: 29 12:55:25 -392.488365 0.349954 BFGS: 30 12:55:25 -392.546267 0.364634 BFGS: 31 12:55:25 -392.604642 0.379296 BFGS: 32 12:55:25 -392.663405 0.393971 BFGS: 33 12:55:25 -392.722450 0.408694 BFGS: 34 12:55:25 -392.781618 0.423510 BFGS: 35 12:55:25 -392.841313 0.438325 BFGS: 36 12:55:25 -392.901962 0.453069 BFGS: 37 12:55:25 -392.964041 0.467676 BFGS: 38 12:55:25 -393.028075 0.482085 BFGS: 39 12:55:26 -393.094626 0.496239 BFGS: 40 12:55:26 -393.164287 0.510082 BFGS: 41 12:55:26 -393.237655 0.523561 BFGS: 42 12:55:26 -393.315321 0.536627 BFGS: 43 12:55:26 -393.397843 0.549235 BFGS: 44 12:55:26 -393.485735 0.561347 BFGS: 45 12:55:26 -393.579455 0.572932 BFGS: 46 12:55:26 -393.679395 0.583962 BFGS: 47 12:55:26 -393.785881 0.594416 BFGS: 48 12:55:26 -393.899170 0.604278 BFGS: 49 12:55:27 -394.019455 0.613533 BFGS: 50 12:55:27 -394.146863 0.622167 BFGS: 51 12:55:27 -394.281464 0.630170 BFGS: 52 12:55:27 -394.423269 0.637526 BFGS: 53 12:55:27 -394.572233 0.644221 BFGS: 54 12:55:27 -394.728260 0.650237 BFGS: 55 12:55:27 -394.891200 0.655556 BFGS: 56 12:55:27 -395.060855 0.660155 BFGS: 57 12:55:27 -395.236976 0.664012 BFGS: 58 12:55:28 -395.419267 0.667099 BFGS: 59 12:55:28 -395.607389 0.669390 BFGS: 60 12:55:28 -395.800953 0.670859 BFGS: 61 12:55:28 -395.999534 0.671478 BFGS: 62 12:55:28 -396.202665 0.671225 BFGS: 63 12:55:28 -396.409845 0.670076 BFGS: 64 12:55:28 -396.620543 0.668014 BFGS: 65 12:55:28 -396.834201 0.665028 BFGS: 66 12:55:28 -397.050240 0.661111 BFGS: 67 12:55:29 -397.268066 0.656265 BFGS: 68 12:55:29 -397.487072 0.650500 BFGS: 69 12:55:29 -397.706645 0.643839 BFGS: 70 12:55:29 -397.926164 0.636318 BFGS: 71 12:55:29 -398.144988 0.627998 BFGS: 72 12:55:29 -398.362345 0.619008 BFGS: 73 12:55:29 -398.578748 0.609005 BFGS: 74 12:55:29 -398.794004 0.597966 BFGS: 75 12:55:30 -399.007896 0.585880 BFGS: 76 12:55:30 -399.220196 0.580155 BFGS: 77 12:55:30 -399.430673 0.584454 BFGS: 78 12:55:30 -399.639092 0.587924 BFGS: 79 12:55:30 -399.845216 0.590563 BFGS: 80 12:55:30 -400.048809 0.592366 BFGS: 81 12:55:30 -400.249637 0.593331 BFGS: 82 12:55:30 -400.447466 0.593460 BFGS: 83 12:55:30 -400.642067 0.592752 BFGS: 84 12:55:30 -400.833217 0.591211 BFGS: 85 12:55:31 -401.020695 0.588841 BFGS: 86 12:55:31 -401.203239 0.581444 BFGS: 87 12:55:31 -401.379611 0.576371 BFGS: 88 12:55:31 -401.552387 0.571105 BFGS: 89 12:55:31 -401.720767 0.565129 BFGS: 90 12:55:31 -401.884432 0.558359 BFGS: 91 12:55:31 -402.043188 0.550794 BFGS: 92 12:55:31 -402.196876 0.542444 BFGS: 93 12:55:31 -402.345352 0.533325 BFGS: 94 12:55:32 -402.488491 0.523453 BFGS: 95 12:55:32 -402.626179 0.512846 BFGS: 96 12:55:32 -402.758324 0.501523 BFGS: 97 12:55:32 -402.884846 0.489503 BFGS: 98 12:55:32 -403.005689 0.476808 BFGS: 99 12:55:32 -403.120814 0.463460 BFGS: 100 12:55:32 -403.230202 0.449480 BFGS: 101 12:55:32 -403.333857 0.434893 BFGS: 102 12:55:32 -403.431807 0.419725 BFGS: 103 12:55:33 -403.524104 0.403999 BFGS: 104 12:55:33 -403.610825 0.387745 BFGS: 105 12:55:33 -403.692076 0.370991 BFGS: 106 12:55:33 -403.767990 0.353765 BFGS: 107 12:55:33 -403.838732 0.336098 BFGS: 108 12:55:33 -403.904502 0.318022 BFGS: 109 12:55:33 -403.965532 0.299570 BFGS: 110 12:55:33 -404.022092 0.298442 BFGS: 111 12:55:33 -404.074491 0.319590 BFGS: 112 12:55:34 -404.123081 0.338470 BFGS: 113 12:55:34 -404.168254 0.354698 BFGS: 114 12:55:34 -404.210450 0.367819 BFGS: 115 12:55:34 -404.250146 0.377289 BFGS: 116 12:55:34 -404.287865 0.382439 BFGS: 117 12:55:34 -404.324161 0.382425 BFGS: 118 12:55:34 -404.359618 0.376135 BFGS: 119 12:55:34 -404.394840 0.362007 BFGS: 120 12:55:35 -404.428355 0.337639 BFGS: 121 12:55:35 -404.471918 0.281696 BFGS: 122 12:55:35 -404.518691 0.179677 BFGS: 123 12:55:35 -404.544748 0.091829 BFGS: 124 12:55:35 -404.563260 0.061914 BFGS: 125 12:55:35 -404.571864 0.066445 BFGS: 126 12:55:36 -404.574822 0.074677 BFGS: 127 12:55:36 -404.576430 0.088179 BFGS: 128 12:55:36 -404.584514 0.076799 BFGS: 129 12:55:36 -404.596168 0.055110 BFGS: 130 12:55:36 -404.604196 0.043923 BFGS: 131 12:55:36 -404.609630 0.021190 BFGS: 132 12:55:36 -404.609938 0.011780 BFGS: 133 12:55:37 -404.610079 0.006166 BFGS: 134 12:55:37 -404.610131 0.002889 BFGS: 135 12:55:37 -404.610198 0.000753 BFGS: 136 12:55:37 -404.610219 0.000104 BFGS: 137 12:55:37 -404.610224 0.000033 BFGS: 138 12:55:37 -404.610225 0.000024 BFGS: 139 12:55:37 -404.610226 0.000009 BFGS: 140 12:55:37 -404.610226 0.000002 BFGS: 141 12:55:38 -404.610226 0.000000 BFGS: 142 12:55:38 -404.610226 0.000000 Minimization converged after 142 steps. Maximum force component: 2.6758557242152817e-09 eV/Angstrom Maximum stress component: 2.737223785115487e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.18576430e-54 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [7.18576430e-54 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [7.51479509e-01 0.00000000e+00 2.50000000e-01] [7.48520491e-01 0.00000000e+00 7.50000000e-01] [2.48520491e-01 5.00000000e-01 2.50000000e-01] [2.51479509e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.51479509e-01 7.86833138e-36] [7.50000000e-01 7.48520491e-01 0.00000000e+00] [2.50000000e-01 2.48520491e-01 5.00000000e-01] [7.50000000e-01 2.51479509e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 7.51479509e-01] [0.00000000e+00 7.50000000e-01 7.48520491e-01] [5.00000000e-01 2.50000000e-01 2.48520491e-01] [5.00000000e-01 7.50000000e-01 2.51479509e-01] [2.48520491e-01 1.44907774e-34 7.50000000e-01] [2.51479509e-01 1.19528759e-34 2.50000000e-01] [7.51479509e-01 5.00000000e-01 7.50000000e-01] [7.48520491e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.48520491e-01 7.40187690e-36] [2.50000000e-01 2.51479509e-01 4.67840629e-37] [7.50000000e-01 7.51479509e-01 5.00000000e-01] [2.50000000e-01 7.48520491e-01 5.00000000e-01] [2.62673813e-33 7.50000000e-01 2.48520491e-01] [5.51136788e-34 2.50000000e-01 2.51479509e-01] [5.00000000e-01 7.50000000e-01 7.51479509e-01] [5.00000000e-01 2.50000000e-01 7.48520491e-01] [3.74612313e-01 9.00221759e-01 8.49767653e-01] [1.25387687e-01 9.97782409e-02 3.49767653e-01] [6.25387687e-01 4.00221759e-01 6.50232347e-01] [8.74612313e-01 5.99778241e-01 1.50232347e-01] [8.49767653e-01 3.74612313e-01 9.00221759e-01] [3.49767653e-01 1.25387687e-01 9.97782409e-02] [6.50232347e-01 6.25387687e-01 4.00221759e-01] [1.50232347e-01 8.74612313e-01 5.99778241e-01] [9.00221759e-01 8.49767653e-01 3.74612313e-01] [9.97782409e-02 3.49767653e-01 1.25387687e-01] [4.00221759e-01 6.50232347e-01 6.25387687e-01] [5.99778241e-01 1.50232347e-01 8.74612313e-01] [8.74612313e-01 4.00221759e-01 3.49767653e-01] [6.25387687e-01 5.99778241e-01 8.49767653e-01] [1.25387687e-01 9.00221759e-01 1.50232347e-01] [3.74612313e-01 9.97782409e-02 6.50232347e-01] [3.49767653e-01 8.74612313e-01 4.00221759e-01] [8.49767653e-01 6.25387687e-01 5.99778241e-01] [1.50232347e-01 1.25387687e-01 9.00221759e-01] [6.50232347e-01 3.74612313e-01 9.97782409e-02] [4.00221759e-01 3.49767653e-01 8.74612313e-01] [5.99778241e-01 8.49767653e-01 6.25387687e-01] [9.00221759e-01 1.50232347e-01 1.25387687e-01] [9.97782409e-02 6.50232347e-01 3.74612313e-01] [6.25387687e-01 9.97782409e-02 1.50232347e-01] [8.74612313e-01 9.00221759e-01 6.50232347e-01] [3.74612313e-01 5.99778241e-01 3.49767653e-01] [1.25387687e-01 4.00221759e-01 8.49767653e-01] [1.50232347e-01 6.25387687e-01 9.97782409e-02] [6.50232347e-01 8.74612313e-01 9.00221759e-01] [3.49767653e-01 3.74612313e-01 5.99778241e-01] [8.49767653e-01 1.25387687e-01 4.00221759e-01] [9.97782409e-02 1.50232347e-01 6.25387687e-01] [9.00221759e-01 6.50232347e-01 8.74612313e-01] [5.99778241e-01 3.49767653e-01 3.74612313e-01] [4.00221759e-01 8.49767653e-01 1.25387687e-01] [1.25387687e-01 5.99778241e-01 6.50232347e-01] [3.74612313e-01 4.00221759e-01 1.50232347e-01] [8.74612313e-01 9.97782409e-02 8.49767653e-01] [6.25387687e-01 9.00221759e-01 3.49767653e-01] [6.50232347e-01 1.25387687e-01 5.99778241e-01] [1.50232347e-01 3.74612313e-01 4.00221759e-01] [8.49767653e-01 8.74612313e-01 9.97782409e-02] [3.49767653e-01 6.25387687e-01 9.00221759e-01] [5.99778241e-01 6.50232347e-01 1.25387687e-01] [4.00221759e-01 1.50232347e-01 3.74612313e-01] [9.97782409e-02 8.49767653e-01 8.74612313e-01] [9.00221759e-01 3.49767653e-01 6.25387687e-01]] cellpar = Cell([[8.717642309182914, -3.6650413663768724e-37, 0.0], [-1.3477613660844376e-37, 8.717642309182914, 0.0], [0.0, 0.0, 8.717642309182914]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.67585572e-09 1.00289688e-30 -1.43270983e-30] [ 2.67585572e-09 -1.43270983e-31 9.31261392e-31] [ 2.67585572e-09 -1.12497411e-46 1.00289688e-30] [-2.67585572e-09 -5.73083934e-31 7.16354917e-31] [-5.64129497e-31 -2.67585572e-09 5.73083934e-31] [ 1.43270983e-31 2.67585572e-09 0.00000000e+00] [ 5.73083934e-31 2.67585572e-09 -8.59625900e-31] [ 4.13691551e-47 -2.67585572e-09 -1.43270983e-30] [ 5.73083934e-31 -1.43270983e-30 -2.67585572e-09] [-1.77199375e-68 1.14616787e-30 2.67585572e-09] [ 1.43270983e-31 8.59625900e-31 2.67585572e-09] [-2.86541967e-31 -1.71925180e-30 -2.67585572e-09] [ 2.67585572e-09 3.86831655e-30 -4.29812950e-31] [-2.67585572e-09 1.12497411e-46 0.00000000e+00] [-2.67585572e-09 4.29812950e-31 -8.59625900e-31] [ 2.67585572e-09 5.37266188e-31 1.43270983e-31] [-4.13691551e-47 2.67585572e-09 -8.59625900e-31] [ 1.07453238e-30 -2.67585572e-09 -1.14616787e-30] [ 5.73083934e-31 -2.67585572e-09 8.59625900e-31] [-4.13691551e-47 2.67585572e-09 7.16354917e-31] [-8.59625900e-31 -2.86541967e-31 2.67585572e-09] [-1.14616787e-30 4.81867975e-68 -2.67585572e-09] [ 7.16354917e-31 2.86541967e-31 -2.67585572e-09] [ 5.19357315e-31 -2.18346426e-68 2.67585572e-09] [-1.10270578e-09 -7.95066195e-10 2.60300718e-09] [ 1.10270578e-09 7.95066195e-10 2.60300718e-09] [ 1.10270578e-09 -7.95066195e-10 -2.60300718e-09] [-1.10270578e-09 7.95066195e-10 -2.60300718e-09] [ 2.60300718e-09 -1.10270578e-09 -7.95066195e-10] [ 2.60300718e-09 1.10270578e-09 7.95066195e-10] [-2.60300718e-09 1.10270578e-09 -7.95066195e-10] [-2.60300718e-09 -1.10270578e-09 7.95066195e-10] [-7.95066195e-10 2.60300718e-09 -1.10270578e-09] [ 7.95066195e-10 2.60300718e-09 1.10270578e-09] [-7.95066195e-10 -2.60300718e-09 1.10270578e-09] [ 7.95066195e-10 -2.60300718e-09 -1.10270578e-09] [-1.10270578e-09 -7.95066195e-10 2.60300718e-09] [ 1.10270578e-09 7.95066195e-10 2.60300718e-09] [ 1.10270578e-09 -7.95066195e-10 -2.60300718e-09] [-1.10270578e-09 7.95066195e-10 -2.60300718e-09] [ 2.60300718e-09 -1.10270578e-09 -7.95066195e-10] [ 2.60300718e-09 1.10270578e-09 7.95066195e-10] [-2.60300718e-09 1.10270578e-09 -7.95066195e-10] [-2.60300718e-09 -1.10270578e-09 7.95066195e-10] [-7.95066195e-10 2.60300718e-09 -1.10270578e-09] [ 7.95066195e-10 2.60300718e-09 1.10270578e-09] [-7.95066195e-10 -2.60300718e-09 1.10270578e-09] [ 7.95066195e-10 -2.60300718e-09 -1.10270578e-09] [ 1.10270578e-09 7.95066195e-10 -2.60300718e-09] [-1.10270578e-09 -7.95066195e-10 -2.60300718e-09] [-1.10270578e-09 7.95066195e-10 2.60300718e-09] [ 1.10270578e-09 -7.95066195e-10 2.60300718e-09] [-2.60300718e-09 1.10270578e-09 7.95066195e-10] [-2.60300718e-09 -1.10270578e-09 -7.95066195e-10] [ 2.60300718e-09 -1.10270578e-09 7.95066195e-10] [ 2.60300718e-09 1.10270578e-09 -7.95066195e-10] [ 7.95066195e-10 -2.60300718e-09 1.10270578e-09] [-7.95066195e-10 -2.60300718e-09 -1.10270578e-09] [ 7.95066195e-10 2.60300718e-09 -1.10270578e-09] [-7.95066195e-10 2.60300718e-09 1.10270578e-09] [ 1.10270578e-09 7.95066195e-10 -2.60300718e-09] [-1.10270578e-09 -7.95066195e-10 -2.60300718e-09] [-1.10270578e-09 7.95066195e-10 2.60300718e-09] [ 1.10270578e-09 -7.95066195e-10 2.60300718e-09] [-2.60300718e-09 1.10270578e-09 7.95066195e-10] [-2.60300718e-09 -1.10270578e-09 -7.95066195e-10] [ 2.60300718e-09 -1.10270578e-09 7.95066195e-10] [ 2.60300718e-09 1.10270578e-09 -7.95066195e-10] [ 7.95066195e-10 -2.60300718e-09 1.10270578e-09] [-7.95066195e-10 -2.60300718e-09 -1.10270578e-09] [ 7.95066195e-10 2.60300718e-09 -1.10270578e-09] [-7.95066195e-10 2.60300718e-09 1.10270578e-09]] stress = [-2.73722379e-10 -2.73722379e-10 -2.73722379e-10 0.00000000e+00 0.00000000e+00 -1.73001987e-33] energy per atom = -4.992442284731129 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0