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 15:34:57 -389.632624 0.667421 BFGS: 1 15:34:57 -389.937939 0.597999 BFGS: 2 15:34:58 -390.977803 0.564314 BFGS: 3 15:34:59 -391.133493 0.538896 BFGS: 4 15:34:59 -391.152427 0.534693 BFGS: 5 15:35:00 -391.240834 0.507788 BFGS: 6 15:35:00 -391.314706 0.488787 BFGS: 7 15:35:01 -391.378208 0.470345 BFGS: 8 15:35:01 -391.433951 0.452548 BFGS: 9 15:35:02 -391.484362 0.435510 BFGS: 10 15:35:02 -391.531427 0.419332 BFGS: 11 15:35:03 -391.576655 0.404087 BFGS: 12 15:35:03 -391.621119 0.389812 BFGS: 13 15:35:04 -391.665546 0.376521 BFGS: 14 15:35:05 -391.710400 0.364202 BFGS: 15 15:35:05 -391.755966 0.352830 BFGS: 16 15:35:06 -391.802402 0.342368 BFGS: 17 15:35:08 -391.849790 0.332770 BFGS: 18 15:35:08 -391.898159 0.323986 BFGS: 19 15:35:10 -391.947511 0.315966 BFGS: 20 15:35:11 -391.997826 0.308653 BFGS: 21 15:35:11 -392.049079 0.301993 BFGS: 22 15:35:12 -392.101235 0.295933 BFGS: 23 15:35:13 -392.154259 0.290420 BFGS: 24 15:35:14 -392.208113 0.285400 BFGS: 25 15:35:14 -392.262758 0.290390 BFGS: 26 15:35:15 -392.318151 0.305473 BFGS: 27 15:35:16 -392.374250 0.320405 BFGS: 28 15:35:17 -392.431005 0.335221 BFGS: 29 15:35:18 -392.488365 0.349954 BFGS: 30 15:35:19 -392.546267 0.364634 BFGS: 31 15:35:20 -392.604642 0.379296 BFGS: 32 15:35:21 -392.663405 0.393971 BFGS: 33 15:35:22 -392.722450 0.408694 BFGS: 34 15:35:23 -392.781618 0.423510 BFGS: 35 15:35:24 -392.841313 0.438325 BFGS: 36 15:35:26 -392.901962 0.453069 BFGS: 37 15:35:26 -392.964041 0.467676 BFGS: 38 15:35:27 -393.028075 0.482085 BFGS: 39 15:35:28 -393.094626 0.496239 BFGS: 40 15:35:29 -393.164287 0.510082 BFGS: 41 15:35:30 -393.237655 0.523561 BFGS: 42 15:35:31 -393.315321 0.536627 BFGS: 43 15:35:32 -393.397843 0.549235 BFGS: 44 15:35:32 -393.485735 0.561347 BFGS: 45 15:35:34 -393.579455 0.572932 BFGS: 46 15:35:35 -393.679395 0.583962 BFGS: 47 15:35:36 -393.785881 0.594416 BFGS: 48 15:35:37 -393.899170 0.604278 BFGS: 49 15:35:38 -394.019455 0.613533 BFGS: 50 15:35:39 -394.146863 0.622167 BFGS: 51 15:35:40 -394.281464 0.630170 BFGS: 52 15:35:40 -394.423269 0.637526 BFGS: 53 15:35:41 -394.572233 0.644221 BFGS: 54 15:35:42 -394.728260 0.650237 BFGS: 55 15:35:43 -394.891200 0.655556 BFGS: 56 15:35:44 -395.060855 0.660155 BFGS: 57 15:35:45 -395.236976 0.664012 BFGS: 58 15:35:46 -395.419267 0.667099 BFGS: 59 15:35:47 -395.607389 0.669390 BFGS: 60 15:35:48 -395.800953 0.670859 BFGS: 61 15:35:49 -395.999534 0.671478 BFGS: 62 15:35:50 -396.202665 0.671225 BFGS: 63 15:35:52 -396.409845 0.670076 BFGS: 64 15:35:53 -396.620543 0.668014 BFGS: 65 15:35:54 -396.834201 0.665028 BFGS: 66 15:35:55 -397.050240 0.661111 BFGS: 67 15:35:56 -397.268066 0.656265 BFGS: 68 15:35:58 -397.487072 0.650500 BFGS: 69 15:35:59 -397.706645 0.643839 BFGS: 70 15:36:00 -397.926164 0.636318 BFGS: 71 15:36:01 -398.144988 0.627998 BFGS: 72 15:36:02 -398.362345 0.619008 BFGS: 73 15:36:03 -398.578748 0.609005 BFGS: 74 15:36:04 -398.794004 0.597966 BFGS: 75 15:36:05 -399.007896 0.585880 BFGS: 76 15:36:06 -399.220196 0.580155 BFGS: 77 15:36:07 -399.430673 0.584454 BFGS: 78 15:36:07 -399.639092 0.587924 BFGS: 79 15:36:08 -399.845216 0.590563 BFGS: 80 15:36:09 -400.048809 0.592366 BFGS: 81 15:36:09 -400.249637 0.593331 BFGS: 82 15:36:10 -400.447466 0.593460 BFGS: 83 15:36:11 -400.642067 0.592752 BFGS: 84 15:36:12 -400.833217 0.591211 BFGS: 85 15:36:13 -401.020695 0.588841 BFGS: 86 15:36:14 -401.203239 0.581444 BFGS: 87 15:36:14 -401.379611 0.576371 BFGS: 88 15:36:15 -401.552387 0.571105 BFGS: 89 15:36:16 -401.720767 0.565129 BFGS: 90 15:36:17 -401.884432 0.558359 BFGS: 91 15:36:18 -402.043188 0.550794 BFGS: 92 15:36:19 -402.196876 0.542444 BFGS: 93 15:36:20 -402.345352 0.533325 BFGS: 94 15:36:20 -402.488491 0.523453 BFGS: 95 15:36:21 -402.626179 0.512846 BFGS: 96 15:36:22 -402.758324 0.501523 BFGS: 97 15:36:22 -402.884846 0.489503 BFGS: 98 15:36:22 -403.005689 0.476808 BFGS: 99 15:36:22 -403.120814 0.463460 BFGS: 100 15:36:22 -403.230202 0.449480 BFGS: 101 15:36:22 -403.333857 0.434893 BFGS: 102 15:36:23 -403.431807 0.419725 BFGS: 103 15:36:23 -403.524104 0.403999 BFGS: 104 15:36:23 -403.610825 0.387745 BFGS: 105 15:36:24 -403.692076 0.370991 BFGS: 106 15:36:25 -403.767990 0.353765 BFGS: 107 15:36:25 -403.838732 0.336098 BFGS: 108 15:36:26 -403.904502 0.318022 BFGS: 109 15:36:26 -403.965532 0.299570 BFGS: 110 15:36:27 -404.022092 0.298442 BFGS: 111 15:36:28 -404.074491 0.319590 BFGS: 112 15:36:29 -404.123081 0.338470 BFGS: 113 15:36:29 -404.168254 0.354698 BFGS: 114 15:36:30 -404.210450 0.367819 BFGS: 115 15:36:31 -404.250146 0.377289 BFGS: 116 15:36:32 -404.287865 0.382439 BFGS: 117 15:36:33 -404.324161 0.382425 BFGS: 118 15:36:33 -404.359618 0.376135 BFGS: 119 15:36:34 -404.394840 0.362007 BFGS: 120 15:36:35 -404.428355 0.337639 BFGS: 121 15:36:35 -404.471918 0.281696 BFGS: 122 15:36:36 -404.518691 0.179677 BFGS: 123 15:36:37 -404.544748 0.091829 BFGS: 124 15:36:37 -404.563260 0.061914 BFGS: 125 15:36:38 -404.571864 0.066445 BFGS: 126 15:36:39 -404.574822 0.074677 BFGS: 127 15:36:39 -404.576430 0.088179 BFGS: 128 15:36:40 -404.584514 0.076799 BFGS: 129 15:36:41 -404.596168 0.055110 BFGS: 130 15:36:42 -404.604196 0.043923 BFGS: 131 15:36:42 -404.609630 0.021190 BFGS: 132 15:36:43 -404.609938 0.011780 BFGS: 133 15:36:44 -404.610079 0.006166 BFGS: 134 15:36:44 -404.610131 0.002889 BFGS: 135 15:36:45 -404.610198 0.000753 BFGS: 136 15:36:46 -404.610219 0.000104 BFGS: 137 15:36:47 -404.610224 0.000033 BFGS: 138 15:36:47 -404.610225 0.000024 BFGS: 139 15:36:48 -404.610226 0.000009 BFGS: 140 15:36:49 -404.610226 0.000002 BFGS: 141 15:36:49 -404.610226 0.000000 BFGS: 142 15:36:50 -404.610226 0.000000 Minimization converged after 142 steps. Maximum force component: 2.6758677214029855e-09 eV/Angstrom Maximum stress component: 2.7372203467348005e-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 2.87430572e-53 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.87430572e-53 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [7.51479509e-01 1.98850787e-33 2.50000000e-01] [7.48520491e-01 1.95041314e-33 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 8.21261883e-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] [6.46515580e-34 2.50000000e-01 7.51479509e-01] [3.30555607e-34 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 0.00000000e+00 7.50000000e-01] [2.51479509e-01 0.00000000e+00 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 7.55736731e-36] [2.50000000e-01 2.51479509e-01 1.21995804e-37] [7.50000000e-01 7.51479509e-01 5.00000000e-01] [2.50000000e-01 7.48520491e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 2.48520491e-01] [0.00000000e+00 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, -1.0240489826366802e-36, 0.0], [-4.44131667980388e-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] [-2.67586772e-09 2.86541967e-31 3.43850360e-30] [ 2.67586772e-09 4.29812950e-31 0.00000000e+00] [ 2.67586772e-09 8.59625900e-31 0.00000000e+00] [-2.67586772e-09 -1.14616787e-30 2.29233573e-30] [ 3.43850360e-30 -2.67586772e-09 1.93415828e-30] [-5.73083934e-30 2.67586772e-09 2.86541967e-31] [-3.43850360e-30 2.67586772e-09 -1.86252278e-30] [-2.29233573e-30 -2.67586772e-09 -7.16354917e-32] [ 1.00289688e-30 3.43850360e-30 -2.67586772e-09] [-8.59625900e-31 -6.87700720e-30 2.67586772e-09] [-1.07453238e-30 -1.71925180e-30 2.67586772e-09] [ 1.14616787e-30 -1.83386859e-29 -2.67586772e-09] [ 2.67586772e-09 5.73083934e-31 1.14616787e-30] [-2.67586772e-09 -1.14616787e-30 2.29233573e-30] [-2.67586772e-09 -1.14616787e-30 9.74242687e-30] [ 2.67586772e-09 5.73083934e-31 -2.29233573e-30] [ 1.14616787e-30 2.67586772e-09 -2.86541967e-31] [ 1.14616787e-30 -2.67586772e-09 0.00000000e+00] [ 3.43850360e-30 -2.67586772e-09 -2.29233573e-30] [ 1.14616787e-29 2.67586772e-09 -1.14616787e-30] [-4.29812950e-31 2.29233573e-30 2.67586772e-09] [-1.14616787e-30 2.29233573e-30 -2.67586772e-09] [-1.14616787e-30 1.71925180e-30 -2.67586772e-09] [ 2.86541967e-31 9.16934294e-30 2.67586772e-09] [-1.10273059e-09 -7.95075014e-10 2.60297936e-09] [ 1.10273059e-09 7.95075014e-10 2.60297936e-09] [ 1.10273059e-09 -7.95075014e-10 -2.60297936e-09] [-1.10273059e-09 7.95075014e-10 -2.60297936e-09] [ 2.60297936e-09 -1.10273059e-09 -7.95075014e-10] [ 2.60297936e-09 1.10273059e-09 7.95075014e-10] [-2.60297936e-09 1.10273059e-09 -7.95075014e-10] [-2.60297936e-09 -1.10273059e-09 7.95075014e-10] [-7.95075014e-10 2.60297936e-09 -1.10273059e-09] [ 7.95075014e-10 2.60297936e-09 1.10273059e-09] [-7.95075014e-10 -2.60297936e-09 1.10273059e-09] [ 7.95075014e-10 -2.60297936e-09 -1.10273059e-09] [-1.10273059e-09 -7.95075014e-10 2.60297936e-09] [ 1.10273059e-09 7.95075014e-10 2.60297936e-09] [ 1.10273059e-09 -7.95075014e-10 -2.60297936e-09] [-1.10273059e-09 7.95075014e-10 -2.60297936e-09] [ 2.60297936e-09 -1.10273059e-09 -7.95075014e-10] [ 2.60297936e-09 1.10273059e-09 7.95075014e-10] [-2.60297936e-09 1.10273059e-09 -7.95075014e-10] [-2.60297936e-09 -1.10273059e-09 7.95075014e-10] [-7.95075014e-10 2.60297936e-09 -1.10273059e-09] [ 7.95075014e-10 2.60297936e-09 1.10273059e-09] [-7.95075014e-10 -2.60297936e-09 1.10273059e-09] [ 7.95075014e-10 -2.60297936e-09 -1.10273059e-09] [ 1.10273059e-09 7.95075014e-10 -2.60297936e-09] [-1.10273059e-09 -7.95075014e-10 -2.60297936e-09] [-1.10273059e-09 7.95075014e-10 2.60297936e-09] [ 1.10273059e-09 -7.95075014e-10 2.60297936e-09] [-2.60297936e-09 1.10273059e-09 7.95075014e-10] [-2.60297936e-09 -1.10273059e-09 -7.95075014e-10] [ 2.60297936e-09 -1.10273059e-09 7.95075014e-10] [ 2.60297936e-09 1.10273059e-09 -7.95075014e-10] [ 7.95075014e-10 -2.60297936e-09 1.10273059e-09] [-7.95075014e-10 -2.60297936e-09 -1.10273059e-09] [ 7.95075014e-10 2.60297936e-09 -1.10273059e-09] [-7.95075014e-10 2.60297936e-09 1.10273059e-09] [ 1.10273059e-09 7.95075014e-10 -2.60297936e-09] [-1.10273059e-09 -7.95075014e-10 -2.60297936e-09] [-1.10273059e-09 7.95075014e-10 2.60297936e-09] [ 1.10273059e-09 -7.95075014e-10 2.60297936e-09] [-2.60297936e-09 1.10273059e-09 7.95075014e-10] [-2.60297936e-09 -1.10273059e-09 -7.95075014e-10] [ 2.60297936e-09 -1.10273059e-09 7.95075014e-10] [ 2.60297936e-09 1.10273059e-09 -7.95075014e-10] [ 7.95075014e-10 -2.60297936e-09 1.10273059e-09] [-7.95075014e-10 -2.60297936e-09 -1.10273059e-09] [ 7.95075014e-10 2.60297936e-09 -1.10273059e-09] [-7.95075014e-10 2.60297936e-09 1.10273059e-09]] stress = [-2.73722035e-10 -2.73722035e-10 -2.73722035e-10 0.00000000e+00 0.00000000e+00 -6.92007949e-33] energy per atom = -4.99244228473116 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0