element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_oC28_63_cf_acf Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y4', 'z4', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.9479', '3.3182265', '3.3921775', '0.11999065', '0.46347516', '0.36826602', '0.075842041', '0.72857254', '0.11309983'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'O', 'O', 'O'] representative atom coordinates = [[0. 0.11999065 0.25 ] [0. 0.36826602 0.07584204] [0. 0. 0. ] [0. 0.46347516 0.25 ] [0. 0.72857254 0.11309983]] spacegroup = 63 cell = [[2.9479, 0, 0], [0, 9.7818, 0], [0, 0, 9.9998]] ========================================= Step Time Energy fmax BFGS: 0 09:04:30 -129.697186 0.906278 BFGS: 1 09:04:30 -129.795692 0.897909 BFGS: 2 09:04:30 -130.064690 0.867815 BFGS: 3 09:04:31 -130.213221 0.840964 BFGS: 4 09:04:31 -130.291987 0.820589 BFGS: 5 09:04:32 -130.347809 0.808321 BFGS: 6 09:04:32 -130.403640 0.800617 BFGS: 7 09:04:32 -130.468210 0.794982 BFGS: 8 09:04:32 -130.538259 0.787976 BFGS: 9 09:04:32 -130.612376 0.778141 BFGS: 10 09:04:32 -130.689435 0.764556 BFGS: 11 09:04:32 -130.767182 0.731179 BFGS: 12 09:04:33 -130.847386 0.705027 BFGS: 13 09:04:33 -130.928137 0.700108 BFGS: 14 09:04:33 -131.008952 0.707415 BFGS: 15 09:04:33 -131.089500 0.704721 BFGS: 16 09:04:33 -131.169591 0.690547 BFGS: 17 09:04:33 -131.249114 0.663302 BFGS: 18 09:04:33 -131.327916 0.621403 BFGS: 19 09:04:33 -131.405609 0.563443 BFGS: 20 09:04:33 -131.481134 0.483131 BFGS: 21 09:04:33 -131.551533 0.434310 BFGS: 22 09:04:33 -131.617375 0.369334 BFGS: 23 09:04:34 -131.676179 0.329029 BFGS: 24 09:04:34 -131.725961 0.350278 BFGS: 25 09:04:34 -131.766880 0.347112 BFGS: 26 09:04:34 -131.802302 0.324240 BFGS: 27 09:04:34 -131.842224 0.312531 BFGS: 28 09:04:35 -131.888555 0.289593 BFGS: 29 09:04:35 -131.926360 0.388680 BFGS: 30 09:04:35 -131.962444 0.423766 BFGS: 31 09:04:35 -131.994796 0.404775 BFGS: 32 09:04:35 -132.023380 0.348563 BFGS: 33 09:04:36 -132.049292 0.262994 BFGS: 34 09:04:36 -132.072594 0.199878 BFGS: 35 09:04:36 -132.093511 0.200824 BFGS: 36 09:04:37 -132.111237 0.223479 BFGS: 37 09:04:37 -132.121224 0.226594 BFGS: 38 09:04:38 -132.127589 0.221576 BFGS: 39 09:04:38 -132.132973 0.241181 BFGS: 40 09:04:38 -132.138383 0.245270 BFGS: 41 09:04:39 -132.149035 0.246986 BFGS: 42 09:04:39 -132.158591 0.241821 BFGS: 43 09:04:39 -132.168383 0.235774 BFGS: 44 09:04:40 -132.178703 0.223040 BFGS: 45 09:04:40 -132.188918 0.219933 BFGS: 46 09:04:41 -132.199705 0.217881 BFGS: 47 09:04:41 -132.210988 0.217324 BFGS: 48 09:04:42 -132.222551 0.218149 BFGS: 49 09:04:42 -132.234324 0.224939 BFGS: 50 09:04:43 -132.246251 0.248072 BFGS: 51 09:04:43 -132.258296 0.270356 BFGS: 52 09:04:44 -132.270436 0.291928 BFGS: 53 09:04:44 -132.282657 0.312902 BFGS: 54 09:04:45 -132.294953 0.333377 BFGS: 55 09:04:45 -132.307322 0.353434 BFGS: 56 09:04:45 -132.319769 0.373137 BFGS: 57 09:04:46 -132.332298 0.392539 BFGS: 58 09:04:46 -132.344915 0.411676 BFGS: 59 09:04:46 -132.357627 0.430575 BFGS: 60 09:04:47 -132.370439 0.449253 BFGS: 61 09:04:47 -132.383357 0.467717 BFGS: 62 09:04:47 -132.396384 0.485965 BFGS: 63 09:04:48 -132.409524 0.503990 BFGS: 64 09:04:48 -132.422780 0.521775 BFGS: 65 09:04:48 -132.436154 0.539301 BFGS: 66 09:04:48 -132.449647 0.556541 BFGS: 67 09:04:49 -132.463258 0.573467 BFGS: 68 09:04:49 -132.476987 0.590043 BFGS: 69 09:04:50 -132.490831 0.606234 BFGS: 70 09:04:50 -132.504787 0.621999 BFGS: 71 09:04:50 -132.518852 0.637296 BFGS: 72 09:04:50 -132.533018 0.652081 BFGS: 73 09:04:51 -132.547203 0.669837 BFGS: 74 09:04:51 -132.563391 0.679728 BFGS: 75 09:04:51 -132.578449 0.691408 BFGS: 76 09:04:52 -132.593090 0.702631 BFGS: 77 09:04:52 -132.608371 0.711346 BFGS: 78 09:04:53 -132.622962 0.720922 BFGS: 79 09:04:53 -132.637505 0.729275 BFGS: 80 09:04:53 -132.651912 0.737149 BFGS: 81 09:04:54 -132.666357 0.743824 BFGS: 82 09:04:54 -132.680807 0.749501 BFGS: 83 09:04:54 -132.695330 0.753858 BFGS: 84 09:04:55 -132.709926 0.756910 BFGS: 85 09:04:55 -132.724643 0.758456 BFGS: 86 09:04:56 -132.739507 0.758426 BFGS: 87 09:04:56 -132.754578 0.756645 BFGS: 88 09:04:56 -132.769911 0.752954 BFGS: 89 09:04:56 -132.785605 0.747161 BFGS: 90 09:04:57 -132.801758 0.739121 BFGS: 91 09:04:57 -132.818510 0.728574 BFGS: 92 09:04:58 -132.836030 0.715273 BFGS: 93 09:04:58 -132.854540 0.698876 BFGS: 94 09:04:58 -132.874053 0.679286 BFGS: 95 09:04:59 -132.894842 0.656210 BFGS: 96 09:04:59 -132.917373 0.629165 BFGS: 97 09:05:00 -132.941241 0.598814 BFGS: 98 09:05:00 -132.965055 0.567570 BFGS: 99 09:05:00 -132.989248 0.550213 BFGS: 100 09:05:01 -133.014140 0.569028 BFGS: 101 09:05:01 -133.039946 0.585700 BFGS: 102 09:05:01 -133.066794 0.600158 BFGS: 103 09:05:01 -133.094761 0.612281 BFGS: 104 09:05:02 -133.123854 0.621923 BFGS: 105 09:05:02 -133.154049 0.628888 BFGS: 106 09:05:03 -133.185270 0.632946 BFGS: 107 09:05:03 -133.217415 0.633816 BFGS: 108 09:05:03 -133.250341 0.631185 BFGS: 109 09:05:04 -133.283887 0.624689 BFGS: 110 09:05:04 -133.317858 0.613941 BFGS: 111 09:05:04 -133.352057 0.598517 BFGS: 112 09:05:05 -133.382191 0.580683 BFGS: 113 09:05:05 -133.408797 0.561173 BFGS: 114 09:05:05 -133.435526 0.539603 BFGS: 115 09:05:06 -133.459258 0.517056 BFGS: 116 09:05:06 -133.481812 0.492862 BFGS: 117 09:05:06 -133.504158 0.469374 BFGS: 118 09:05:07 -133.525790 0.443297 BFGS: 119 09:05:07 -133.547663 0.410404 BFGS: 120 09:05:08 -133.568265 0.384440 BFGS: 121 09:05:08 -133.589913 0.357183 BFGS: 122 09:05:08 -133.612500 0.337319 BFGS: 123 09:05:09 -133.635655 0.331666 BFGS: 124 09:05:09 -133.659345 0.324217 BFGS: 125 09:05:10 -133.683312 0.314442 BFGS: 126 09:05:10 -133.707504 0.302620 BFGS: 127 09:05:11 -133.731671 0.288246 BFGS: 128 09:05:11 -133.755694 0.271398 BFGS: 129 09:05:12 -133.779278 0.251516 BFGS: 130 09:05:12 -133.802220 0.243758 BFGS: 131 09:05:13 -133.824144 0.232252 BFGS: 132 09:05:13 -133.844195 0.216220 BFGS: 133 09:05:13 -133.859289 0.193353 BFGS: 134 09:05:14 -133.872123 0.166386 BFGS: 135 09:05:14 -133.882086 0.137951 BFGS: 136 09:05:15 -133.891719 0.109198 BFGS: 137 09:05:15 -133.896743 0.101963 BFGS: 138 09:05:16 -133.900570 0.072886 BFGS: 139 09:05:16 -133.902241 0.057562 BFGS: 140 09:05:16 -133.903391 0.038122 BFGS: 141 09:05:16 -133.904044 0.028637 BFGS: 142 09:05:17 -133.904258 0.008498 BFGS: 143 09:05:17 -133.904256 0.004851 BFGS: 144 09:05:18 -133.904247 0.002846 BFGS: 145 09:05:18 -133.904238 0.001655 BFGS: 146 09:05:19 -133.904233 0.000924 BFGS: 147 09:05:19 -133.904232 0.000421 BFGS: 148 09:05:20 -133.904230 0.000206 BFGS: 149 09:05:20 -133.904228 0.000104 BFGS: 150 09:05:21 -133.904227 0.000068 BFGS: 151 09:05:21 -133.904227 0.000041 BFGS: 152 09:05:22 -133.904227 0.000017 BFGS: 153 09:05:22 -133.904227 0.000005 BFGS: 154 09:05:22 -133.904227 0.000001 BFGS: 155 09:05:23 -133.904227 0.000000 BFGS: 156 09:05:23 -133.904227 0.000000 BFGS: 157 09:05:24 -133.904227 0.000000 BFGS: 158 09:05:24 -133.904227 0.000000 BFGS: 159 09:05:24 -133.904227 0.000000 Minimization converged after 159 steps. Maximum force component: 1.0807074485562561e-08 eV/Angstrom Maximum stress component: 4.270753535579654e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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'] basis = [[6.02088321e-35 9.44892827e-02 2.50000000e-01] [0.00000000e+00 9.05510717e-01 7.50000000e-01] [5.00000000e-01 5.94489283e-01 2.50000000e-01] [5.00000000e-01 4.05510717e-01 7.50000000e-01] [0.00000000e+00 3.64776607e-01 7.57806496e-02] [4.66083492e-36 6.35223393e-01 5.75780650e-01] [0.00000000e+00 3.64776607e-01 4.24219350e-01] [4.75459896e-36 6.35223393e-01 9.24219350e-01] [5.00000000e-01 8.64776607e-01 7.57806496e-02] [5.00000000e-01 1.35223393e-01 5.75780650e-01] [5.00000000e-01 8.64776607e-01 4.24219350e-01] [5.00000000e-01 1.35223393e-01 9.24219350e-01] [0.00000000e+00 1.13498847e-16 4.44098092e-17] [0.00000000e+00 1.13498847e-16 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.44098092e-17] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 4.43287127e-01 2.50000000e-01] [3.86494367e-36 5.56712873e-01 7.50000000e-01] [5.00000000e-01 9.43287127e-01 2.50000000e-01] [5.00000000e-01 5.67128733e-02 7.50000000e-01] [2.56790396e-36 7.01196758e-01 1.03027327e-01] [2.72755291e-38 2.98803242e-01 6.03027327e-01] [0.00000000e+00 7.01196758e-01 3.96972673e-01] [1.82885835e-36 2.98803242e-01 8.96972673e-01] [5.00000000e-01 2.01196758e-01 1.03027327e-01] [5.00000000e-01 7.98803242e-01 6.03027327e-01] [5.00000000e-01 2.01196758e-01 3.96972673e-01] [5.00000000e-01 7.98803242e-01 8.96972673e-01]] cellpar = Cell([[2.9294302409375366, -1.1399748901299931e-36, 0.0], [6.794282119749752e-36, 9.732070138526666, 0.0], [0.0, 0.0, 8.399816316490297]]) forces = [[-3.73805492e-45 -5.35435710e-09 3.31314335e-30] [ 3.73805492e-45 5.35435710e-09 -3.31314335e-30] [ 1.44432062e-31 -5.35435710e-09 2.48485751e-30] [-7.22160310e-32 5.35435710e-09 -3.31314335e-30] [ 2.63456442e-46 3.77372698e-10 -1.08070745e-08] [-2.63456442e-46 -3.77372698e-10 -1.08070745e-08] [ 2.63456442e-46 3.77372698e-10 1.08070745e-08] [-2.63456442e-46 -3.77372698e-10 1.08070745e-08] [ 2.63456442e-46 3.77372698e-10 -1.08070745e-08] [-2.63456442e-46 -3.77372698e-10 -1.08070745e-08] [ 2.63456442e-46 3.77372698e-10 1.08070745e-08] [-2.63456442e-46 -3.77372698e-10 1.08070745e-08] [ 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] [ 3.22788963e-45 4.62360081e-09 3.31314335e-30] [-3.22788963e-45 -4.62360081e-09 -3.31314335e-30] [ 3.22788963e-45 4.62360081e-09 3.31314335e-30] [-3.22788963e-45 -4.62360081e-09 -3.31314335e-30] [ 3.74357127e-45 5.36225867e-09 2.73306309e-09] [-7.22160310e-32 -5.36225867e-09 2.73306309e-09] [ 3.74357127e-45 5.36225867e-09 -2.73306309e-09] [ 7.22160310e-32 -5.36225867e-09 -2.73306309e-09] [ 3.74357127e-45 5.36225867e-09 2.73306309e-09] [-7.22160310e-32 -5.36225867e-09 2.73306309e-09] [ 3.74357127e-45 5.36225867e-09 -2.73306309e-09] [ 1.44432062e-31 -5.36225867e-09 -2.73306309e-09]] stress = [ 2.33973693e-10 -1.59200791e-10 4.27075354e-10 0.00000000e+00 0.00000000e+00 -1.39001471e-45] energy per atom = -4.720212341423044 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0