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 16:06:31 -129.697186 0.9063 BFGS: 1 16:06:32 -129.795692 0.8979 BFGS: 2 16:06:32 -130.064690 0.8678 BFGS: 3 16:06:33 -130.213221 0.8410 BFGS: 4 16:06:33 -130.291987 0.8206 BFGS: 5 16:06:34 -130.347809 0.8083 BFGS: 6 16:06:35 -130.403640 0.8006 BFGS: 7 16:06:35 -130.468210 0.7950 BFGS: 8 16:06:36 -130.538259 0.7880 BFGS: 9 16:06:37 -130.612376 0.7781 BFGS: 10 16:06:37 -130.689435 0.7646 BFGS: 11 16:06:38 -130.767182 0.7312 BFGS: 12 16:06:39 -130.847386 0.7050 BFGS: 13 16:06:39 -130.928137 0.7001 BFGS: 14 16:06:40 -131.008952 0.7074 BFGS: 15 16:06:41 -131.089500 0.7047 BFGS: 16 16:06:42 -131.169591 0.6905 BFGS: 17 16:06:43 -131.249114 0.6633 BFGS: 18 16:06:43 -131.327916 0.6214 BFGS: 19 16:06:44 -131.405609 0.5634 BFGS: 20 16:06:45 -131.481134 0.4831 BFGS: 21 16:06:45 -131.551533 0.4343 BFGS: 22 16:06:46 -131.617375 0.3693 BFGS: 23 16:06:47 -131.676179 0.3290 BFGS: 24 16:06:47 -131.725961 0.3503 BFGS: 25 16:06:48 -131.766880 0.3471 BFGS: 26 16:06:48 -131.802302 0.3242 BFGS: 27 16:06:49 -131.842224 0.3125 BFGS: 28 16:06:49 -131.888555 0.2896 BFGS: 29 16:06:50 -131.926360 0.3887 BFGS: 30 16:06:51 -131.962444 0.4238 BFGS: 31 16:06:52 -131.994796 0.4048 BFGS: 32 16:06:53 -132.023380 0.3486 BFGS: 33 16:06:54 -132.049292 0.2630 BFGS: 34 16:06:55 -132.072594 0.1999 BFGS: 35 16:06:56 -132.093511 0.2008 BFGS: 36 16:06:56 -132.111237 0.2235 BFGS: 37 16:06:57 -132.121224 0.2266 BFGS: 38 16:06:58 -132.127589 0.2216 BFGS: 39 16:06:59 -132.132973 0.2412 BFGS: 40 16:07:00 -132.138383 0.2453 BFGS: 41 16:07:01 -132.149035 0.2470 BFGS: 42 16:07:01 -132.158591 0.2418 BFGS: 43 16:07:02 -132.168383 0.2358 BFGS: 44 16:07:03 -132.178703 0.2230 BFGS: 45 16:07:04 -132.188918 0.2199 BFGS: 46 16:07:05 -132.199705 0.2179 BFGS: 47 16:07:06 -132.210988 0.2173 BFGS: 48 16:07:09 -132.222551 0.2181 BFGS: 49 16:07:10 -132.234324 0.2249 BFGS: 50 16:07:12 -132.246251 0.2481 BFGS: 51 16:07:13 -132.258296 0.2704 BFGS: 52 16:07:15 -132.270436 0.2919 BFGS: 53 16:07:16 -132.282657 0.3129 BFGS: 54 16:07:16 -132.294953 0.3334 BFGS: 55 16:07:17 -132.307322 0.3534 BFGS: 56 16:07:17 -132.319769 0.3731 BFGS: 57 16:07:18 -132.332298 0.3925 BFGS: 58 16:07:18 -132.344915 0.4117 BFGS: 59 16:07:19 -132.357627 0.4306 BFGS: 60 16:07:20 -132.370439 0.4493 BFGS: 61 16:07:21 -132.383357 0.4677 BFGS: 62 16:07:22 -132.396384 0.4860 BFGS: 63 16:07:23 -132.409524 0.5040 BFGS: 64 16:07:23 -132.422780 0.5218 BFGS: 65 16:07:25 -132.436154 0.5393 BFGS: 66 16:07:27 -132.449647 0.5565 BFGS: 67 16:07:28 -132.463258 0.5735 BFGS: 68 16:07:30 -132.476987 0.5900 BFGS: 69 16:07:30 -132.490831 0.6062 BFGS: 70 16:07:31 -132.504787 0.6220 BFGS: 71 16:07:32 -132.518852 0.6373 BFGS: 72 16:07:33 -132.533018 0.6521 BFGS: 73 16:07:34 -132.547203 0.6698 BFGS: 74 16:07:35 -132.563391 0.6797 BFGS: 75 16:07:36 -132.578449 0.6914 BFGS: 76 16:07:37 -132.593090 0.7026 BFGS: 77 16:07:38 -132.608371 0.7113 BFGS: 78 16:07:38 -132.622962 0.7209 BFGS: 79 16:07:39 -132.637505 0.7293 BFGS: 80 16:07:40 -132.651912 0.7371 BFGS: 81 16:07:41 -132.666357 0.7438 BFGS: 82 16:07:42 -132.680807 0.7495 BFGS: 83 16:07:43 -132.695330 0.7539 BFGS: 84 16:07:44 -132.709926 0.7569 BFGS: 85 16:07:44 -132.724643 0.7585 BFGS: 86 16:07:45 -132.739507 0.7584 BFGS: 87 16:07:46 -132.754578 0.7566 BFGS: 88 16:07:47 -132.769911 0.7530 BFGS: 89 16:07:47 -132.785605 0.7472 BFGS: 90 16:07:48 -132.801758 0.7391 BFGS: 91 16:07:49 -132.818510 0.7286 BFGS: 92 16:07:50 -132.836030 0.7153 BFGS: 93 16:07:50 -132.854540 0.6989 BFGS: 94 16:07:51 -132.874053 0.6793 BFGS: 95 16:07:52 -132.894842 0.6562 BFGS: 96 16:07:52 -132.917373 0.6292 BFGS: 97 16:07:53 -132.941241 0.5988 BFGS: 98 16:07:54 -132.965055 0.5676 BFGS: 99 16:07:54 -132.989248 0.5502 BFGS: 100 16:07:55 -133.014140 0.5690 BFGS: 101 16:07:55 -133.039946 0.5857 BFGS: 102 16:07:56 -133.066794 0.6002 BFGS: 103 16:07:56 -133.094761 0.6123 BFGS: 104 16:07:57 -133.123854 0.6219 BFGS: 105 16:07:57 -133.154049 0.6289 BFGS: 106 16:07:58 -133.185270 0.6329 BFGS: 107 16:07:59 -133.217415 0.6338 BFGS: 108 16:08:00 -133.250341 0.6312 BFGS: 109 16:08:01 -133.283887 0.6247 BFGS: 110 16:08:01 -133.317858 0.6139 BFGS: 111 16:08:02 -133.352057 0.5985 BFGS: 112 16:08:02 -133.382191 0.5807 BFGS: 113 16:08:03 -133.408797 0.5612 BFGS: 114 16:08:03 -133.435526 0.5396 BFGS: 115 16:08:04 -133.459258 0.5171 BFGS: 116 16:08:04 -133.481812 0.4929 BFGS: 117 16:08:05 -133.504158 0.4694 BFGS: 118 16:08:05 -133.525790 0.4433 BFGS: 119 16:08:06 -133.547663 0.4104 BFGS: 120 16:08:06 -133.568265 0.3844 BFGS: 121 16:08:07 -133.589913 0.3572 BFGS: 122 16:08:07 -133.612500 0.3373 BFGS: 123 16:08:07 -133.635655 0.3317 BFGS: 124 16:08:07 -133.659345 0.3242 BFGS: 125 16:08:07 -133.683312 0.3144 BFGS: 126 16:08:07 -133.707504 0.3026 BFGS: 127 16:08:07 -133.731671 0.2882 BFGS: 128 16:08:07 -133.755694 0.2714 BFGS: 129 16:08:07 -133.779278 0.2515 BFGS: 130 16:08:07 -133.802220 0.2438 BFGS: 131 16:08:08 -133.824144 0.2323 BFGS: 132 16:08:08 -133.844195 0.2162 BFGS: 133 16:08:08 -133.859289 0.1934 BFGS: 134 16:08:08 -133.872123 0.1664 BFGS: 135 16:08:08 -133.882086 0.1380 BFGS: 136 16:08:08 -133.891719 0.1092 BFGS: 137 16:08:08 -133.896743 0.1020 BFGS: 138 16:08:08 -133.900570 0.0729 BFGS: 139 16:08:08 -133.902241 0.0576 BFGS: 140 16:08:08 -133.903391 0.0381 BFGS: 141 16:08:09 -133.904044 0.0286 BFGS: 142 16:08:09 -133.904258 0.0085 BFGS: 143 16:08:09 -133.904256 0.0049 BFGS: 144 16:08:09 -133.904247 0.0028 BFGS: 145 16:08:09 -133.904238 0.0017 BFGS: 146 16:08:09 -133.904233 0.0009 BFGS: 147 16:08:09 -133.904232 0.0004 BFGS: 148 16:08:09 -133.904230 0.0002 BFGS: 149 16:08:09 -133.904228 0.0001 BFGS: 150 16:08:09 -133.904227 0.0001 BFGS: 151 16:08:09 -133.904227 0.0000 BFGS: 152 16:08:09 -133.904227 0.0000 BFGS: 153 16:08:10 -133.904227 0.0000 BFGS: 154 16:08:10 -133.904227 0.0000 BFGS: 155 16:08:10 -133.904227 0.0000 BFGS: 156 16:08:10 -133.904227 0.0000 BFGS: 157 16:08:10 -133.904227 0.0000 BFGS: 158 16:08:10 -133.904227 0.0000 BFGS: 159 16:08:10 -133.904227 0.0000 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