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 11:20:15 -129.697186 0.906278 BFGS: 1 11:20:16 -129.795692 0.897909 BFGS: 2 11:20:16 -130.064690 0.867815 BFGS: 3 11:20:17 -130.213221 0.840964 BFGS: 4 11:20:17 -130.291987 0.820589 BFGS: 5 11:20:18 -130.347809 0.808321 BFGS: 6 11:20:18 -130.403640 0.800617 BFGS: 7 11:20:19 -130.468210 0.794982 BFGS: 8 11:20:19 -130.538259 0.787976 BFGS: 9 11:20:20 -130.612376 0.778141 BFGS: 10 11:20:20 -130.689435 0.764556 BFGS: 11 11:20:20 -130.767182 0.731179 BFGS: 12 11:20:21 -130.847386 0.705027 BFGS: 13 11:20:22 -130.928137 0.700108 BFGS: 14 11:20:22 -131.008952 0.707415 BFGS: 15 11:20:22 -131.089500 0.704721 BFGS: 16 11:20:23 -131.169591 0.690547 BFGS: 17 11:20:23 -131.249114 0.663302 BFGS: 18 11:20:24 -131.327916 0.621403 BFGS: 19 11:20:24 -131.405609 0.563443 BFGS: 20 11:20:25 -131.481134 0.483131 BFGS: 21 11:20:25 -131.551533 0.434310 BFGS: 22 11:20:26 -131.617375 0.369334 BFGS: 23 11:20:26 -131.676179 0.329029 BFGS: 24 11:20:27 -131.725961 0.350278 BFGS: 25 11:20:27 -131.766880 0.347112 BFGS: 26 11:20:27 -131.802302 0.324240 BFGS: 27 11:20:28 -131.842224 0.312531 BFGS: 28 11:20:28 -131.888555 0.289593 BFGS: 29 11:20:28 -131.926360 0.388680 BFGS: 30 11:20:29 -131.962444 0.423766 BFGS: 31 11:20:29 -131.994796 0.404775 BFGS: 32 11:20:29 -132.023380 0.348563 BFGS: 33 11:20:30 -132.049292 0.262994 BFGS: 34 11:20:30 -132.072594 0.199878 BFGS: 35 11:20:30 -132.093511 0.200824 BFGS: 36 11:20:30 -132.111237 0.223479 BFGS: 37 11:20:31 -132.121224 0.226594 BFGS: 38 11:20:31 -132.127589 0.221576 BFGS: 39 11:20:31 -132.132973 0.241181 BFGS: 40 11:20:31 -132.138383 0.245270 BFGS: 41 11:20:32 -132.149035 0.246986 BFGS: 42 11:20:32 -132.158591 0.241821 BFGS: 43 11:20:32 -132.168383 0.235774 BFGS: 44 11:20:32 -132.178703 0.223040 BFGS: 45 11:20:33 -132.188918 0.219933 BFGS: 46 11:20:33 -132.199705 0.217881 BFGS: 47 11:20:33 -132.210988 0.217324 BFGS: 48 11:20:34 -132.222551 0.218149 BFGS: 49 11:20:34 -132.234324 0.224939 BFGS: 50 11:20:34 -132.246251 0.248072 BFGS: 51 11:20:34 -132.258296 0.270356 BFGS: 52 11:20:35 -132.270436 0.291928 BFGS: 53 11:20:35 -132.282657 0.312902 BFGS: 54 11:20:35 -132.294953 0.333377 BFGS: 55 11:20:35 -132.307322 0.353434 BFGS: 56 11:20:36 -132.319769 0.373137 BFGS: 57 11:20:36 -132.332298 0.392539 BFGS: 58 11:20:36 -132.344915 0.411676 BFGS: 59 11:20:36 -132.357627 0.430575 BFGS: 60 11:20:36 -132.370439 0.449253 BFGS: 61 11:20:36 -132.383357 0.467717 BFGS: 62 11:20:37 -132.396384 0.485965 BFGS: 63 11:20:37 -132.409524 0.503990 BFGS: 64 11:20:37 -132.422780 0.521775 BFGS: 65 11:20:37 -132.436154 0.539301 BFGS: 66 11:20:37 -132.449647 0.556541 BFGS: 67 11:20:37 -132.463258 0.573467 BFGS: 68 11:20:37 -132.476987 0.590043 BFGS: 69 11:20:38 -132.490831 0.606234 BFGS: 70 11:20:38 -132.504787 0.621999 BFGS: 71 11:20:39 -132.518852 0.637296 BFGS: 72 11:20:39 -132.533018 0.652081 BFGS: 73 11:20:40 -132.547203 0.669837 BFGS: 74 11:20:40 -132.563391 0.679728 BFGS: 75 11:20:41 -132.578449 0.691408 BFGS: 76 11:20:41 -132.593090 0.702631 BFGS: 77 11:20:41 -132.608371 0.711346 BFGS: 78 11:20:42 -132.622962 0.720922 BFGS: 79 11:20:42 -132.637505 0.729275 BFGS: 80 11:20:42 -132.651912 0.737149 BFGS: 81 11:20:43 -132.666357 0.743824 BFGS: 82 11:20:43 -132.680807 0.749501 BFGS: 83 11:20:43 -132.695330 0.753858 BFGS: 84 11:20:44 -132.709926 0.756910 BFGS: 85 11:20:44 -132.724643 0.758456 BFGS: 86 11:20:45 -132.739507 0.758426 BFGS: 87 11:20:45 -132.754578 0.756645 BFGS: 88 11:20:45 -132.769911 0.752954 BFGS: 89 11:20:46 -132.785605 0.747161 BFGS: 90 11:20:46 -132.801758 0.739121 BFGS: 91 11:20:46 -132.818510 0.728574 BFGS: 92 11:20:47 -132.836030 0.715273 BFGS: 93 11:20:47 -132.854540 0.698876 BFGS: 94 11:20:48 -132.874053 0.679286 BFGS: 95 11:20:48 -132.894842 0.656210 BFGS: 96 11:20:48 -132.917373 0.629165 BFGS: 97 11:20:48 -132.941241 0.598814 BFGS: 98 11:20:49 -132.965055 0.567570 BFGS: 99 11:20:49 -132.989248 0.550213 BFGS: 100 11:20:49 -133.014140 0.569028 BFGS: 101 11:20:50 -133.039946 0.585700 BFGS: 102 11:20:50 -133.066794 0.600158 BFGS: 103 11:20:50 -133.094761 0.612281 BFGS: 104 11:20:51 -133.123854 0.621923 BFGS: 105 11:20:51 -133.154049 0.628888 BFGS: 106 11:20:52 -133.185270 0.632946 BFGS: 107 11:20:52 -133.217415 0.633816 BFGS: 108 11:20:52 -133.250341 0.631185 BFGS: 109 11:20:52 -133.283887 0.624689 BFGS: 110 11:20:53 -133.317858 0.613941 BFGS: 111 11:20:53 -133.352057 0.598517 BFGS: 112 11:20:53 -133.382191 0.580683 BFGS: 113 11:20:54 -133.408797 0.561173 BFGS: 114 11:20:54 -133.435526 0.539603 BFGS: 115 11:20:54 -133.459258 0.517056 BFGS: 116 11:20:55 -133.481812 0.492862 BFGS: 117 11:20:55 -133.504158 0.469374 BFGS: 118 11:20:56 -133.525790 0.443297 BFGS: 119 11:20:56 -133.547663 0.410404 BFGS: 120 11:20:56 -133.568265 0.384440 BFGS: 121 11:20:57 -133.589913 0.357183 BFGS: 122 11:20:57 -133.612500 0.337319 BFGS: 123 11:20:57 -133.635655 0.331666 BFGS: 124 11:20:58 -133.659345 0.324217 BFGS: 125 11:20:58 -133.683312 0.314442 BFGS: 126 11:20:59 -133.707504 0.302620 BFGS: 127 11:20:59 -133.731671 0.288246 BFGS: 128 11:21:00 -133.755694 0.271398 BFGS: 129 11:21:00 -133.779278 0.251516 BFGS: 130 11:21:01 -133.802220 0.243758 BFGS: 131 11:21:01 -133.824144 0.232252 BFGS: 132 11:21:02 -133.844195 0.216220 BFGS: 133 11:21:02 -133.859289 0.193353 BFGS: 134 11:21:03 -133.872123 0.166386 BFGS: 135 11:21:03 -133.882086 0.137951 BFGS: 136 11:21:03 -133.891719 0.109198 BFGS: 137 11:21:03 -133.896743 0.101963 BFGS: 138 11:21:04 -133.900570 0.072886 BFGS: 139 11:21:04 -133.902241 0.057562 BFGS: 140 11:21:05 -133.903391 0.038122 BFGS: 141 11:21:05 -133.904044 0.028637 BFGS: 142 11:21:06 -133.904258 0.008498 BFGS: 143 11:21:06 -133.904256 0.004851 BFGS: 144 11:21:07 -133.904247 0.002846 BFGS: 145 11:21:08 -133.904238 0.001655 BFGS: 146 11:21:08 -133.904233 0.000924 BFGS: 147 11:21:08 -133.904232 0.000421 BFGS: 148 11:21:09 -133.904230 0.000206 BFGS: 149 11:21:09 -133.904228 0.000104 BFGS: 150 11:21:10 -133.904227 0.000068 BFGS: 151 11:21:11 -133.904227 0.000041 BFGS: 152 11:21:11 -133.904227 0.000017 BFGS: 153 11:21:11 -133.904227 0.000005 BFGS: 154 11:21:12 -133.904227 0.000001 BFGS: 155 11:21:12 -133.904227 0.000000 BFGS: 156 11:21:12 -133.904227 0.000000 BFGS: 157 11:21:13 -133.904227 0.000000 BFGS: 158 11:21:13 -133.904227 0.000000 BFGS: 159 11:21:13 -133.904227 0.000000 Minimization converged after 159 steps. Maximum force component: 1.050582982085687e-08 eV/Angstrom Maximum stress component: 5.186208333677084e-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 = [[3.38601148e-35 9.44892827e-02 2.50000000e-01] [1.40488186e-34 9.05510717e-01 7.50000000e-01] [5.00000000e-01 5.94489283e-01 2.50000000e-01] [5.00000000e-01 4.05510717e-01 7.50000000e-01] [5.13061958e-36 3.64776607e-01 7.57806496e-02] [4.15261809e-36 6.35223393e-01 5.75780650e-01] [0.00000000e+00 3.64776607e-01 4.24219350e-01] [5.19125684e-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 1.00000000e+00 4.44098092e-17] [0.00000000e+00 1.00000000e+00 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] [0.00000000e+00 5.56712873e-01 7.50000000e-01] [5.00000000e-01 9.43287127e-01 2.50000000e-01] [5.00000000e-01 5.67128733e-02 7.50000000e-01] [0.00000000e+00 7.01196758e-01 1.03027327e-01] [3.96155407e-36 2.98803242e-01 6.03027327e-01] [0.00000000e+00 7.01196758e-01 3.96972673e-01] [1.42156756e-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([[2.929430240874616, 1.4823187626236735e-36, 0.0], [-1.6236436793550542e-36, 9.732070138403245, 0.0], [0.0, 0.0, 8.399816316772093]]) forces = [[-7.22160310e-32 -6.91313349e-09 0.00000000e+00] [ 3.61080155e-32 6.91313349e-09 0.00000000e+00] [-7.22160310e-32 -6.91313349e-09 0.00000000e+00] [ 7.22160310e-32 6.91313349e-09 0.00000000e+00] [-8.02432564e-49 4.80975604e-12 -1.05058298e-08] [-3.03307330e-30 -4.80975604e-12 -1.05058298e-08] [-9.24365197e-30 4.80975604e-12 1.05058298e-08] [ 9.24365197e-30 -4.80975604e-12 1.05058298e-08] [-8.02432564e-49 4.80975604e-12 -1.05058298e-08] [ 8.02432564e-49 -4.80975604e-12 -1.05058298e-08] [-9.24365197e-30 4.80975604e-12 1.05058298e-08] [ 1.04713245e-29 -4.80975604e-12 1.05058298e-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] [-7.44098277e-46 4.46010212e-09 5.30102936e-29] [ 7.44098277e-46 -4.46010212e-09 -5.30102936e-29] [-7.90658072e-46 4.46010212e-09 2.65051468e-29] [ 7.44098277e-46 -4.46010212e-09 -2.65051468e-29] [ 3.61080155e-32 5.41664363e-09 2.59682969e-09] [-3.61080155e-32 -5.41664363e-09 2.59682969e-09] [ 3.61080155e-32 5.41664363e-09 -2.59682969e-09] [-3.61080155e-32 -5.41664363e-09 -2.59682969e-09] [ 3.61080155e-32 5.41664363e-09 2.59682969e-09] [-3.61080155e-32 -5.41664363e-09 2.59682969e-09] [ 3.61080155e-32 5.41664363e-09 -2.59682969e-09] [-3.61080155e-32 -5.41664363e-09 -2.59682969e-09]] stress = [ 1.76483404e-10 -1.79151269e-10 5.18620833e-10 0.00000000e+00 0.00000000e+00 3.59318587e-46] energy per atom = -4.72021234150498 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0