element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_mP28_10_acehmno_2m2n2o Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.5614', '0.70451094', '0.70434742', '90.1726', '0.37389854', '0.75109717', '0.7590439', '0.98767972', '0.23806418', '0.4894185', '0.1183548', '0.74726632', '0.75416724', '0.98815327', '0.24707914', '0.48395959', '0.25124914', '0.7481416', '0.24665059', '0.0074964933', '0.76677982', '0.25555674', '0.48960413', '0.74751138', '0.24974757'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0.5 0.5 0.5 ] [0.5 0.5 0. ] [0.62610146 0. 0.87500429] [0.8816452 0.5 0.13437888] [0.74875086 0.7481416 0.50210027] [0.2409561 0. 0.25327638] [0.76193582 0. 0.27251732] [0.24583276 0.5 0.25767949] [0.75292086 0.5 0.26896127] [0.99250351 0.76677982 0.73694677] [0.51039587 0.74751138 0.2606483 ]] spacegroup = 10 cell = [[10.4868, 0, 0], [0, 6.0316, 0], [-3.4823805789774, 0, 4.9230414931383]] ========================================= Step Time Energy fmax BFGS: 0 11:20:21 -138.968335 1.383018 BFGS: 1 11:20:21 -139.288390 1.267050 BFGS: 2 11:20:21 -139.956663 0.967341 BFGS: 3 11:20:21 -140.429947 0.650198 BFGS: 4 11:20:21 -140.706625 0.354799 BFGS: 5 11:20:21 -140.784479 0.339149 BFGS: 6 11:20:21 -140.793327 0.241298 BFGS: 7 11:20:21 -140.811185 0.213547 BFGS: 8 11:20:22 -140.815024 0.209490 BFGS: 9 11:20:22 -140.839134 0.258307 BFGS: 10 11:20:22 -140.856580 0.226451 BFGS: 11 11:20:23 -140.871066 0.216518 BFGS: 12 11:20:23 -140.884603 0.245069 BFGS: 13 11:20:23 -140.899465 0.247709 BFGS: 14 11:20:23 -140.916049 0.244864 BFGS: 15 11:20:24 -140.933722 0.287396 BFGS: 16 11:20:24 -140.951500 0.306111 BFGS: 17 11:20:24 -140.970823 0.308481 BFGS: 18 11:20:24 -140.988002 0.297513 BFGS: 19 11:20:25 -141.003621 0.280055 BFGS: 20 11:20:25 -141.019003 0.255641 BFGS: 21 11:20:25 -141.033322 0.240533 BFGS: 22 11:20:25 -141.046977 0.239907 BFGS: 23 11:20:25 -141.060217 0.244289 BFGS: 24 11:20:26 -141.073226 0.252060 BFGS: 25 11:20:26 -141.086270 0.258940 BFGS: 26 11:20:26 -141.106776 0.281744 BFGS: 27 11:20:26 -141.130731 0.446173 BFGS: 28 11:20:27 -140.961634 3.557292 BFGS: 29 11:20:27 -141.167809 0.706357 BFGS: 30 11:20:27 -141.227463 1.263117 BFGS: 31 11:20:27 -141.088711 3.426119 BFGS: 32 11:20:27 -141.315544 1.090112 BFGS: 33 11:20:27 -141.342839 0.317360 BFGS: 34 11:20:27 -141.355798 0.378470 BFGS: 35 11:20:27 -141.403318 0.297778 BFGS: 36 11:20:27 -141.431108 0.342359 BFGS: 37 11:20:28 -141.452094 0.291173 BFGS: 38 11:20:28 -141.587447 1.665716 BFGS: 39 11:20:28 -140.978931 3.591799 BFGS: 40 11:20:28 -141.642282 1.579285 BFGS: 41 11:20:29 -141.526642 0.867164 BFGS: 42 11:20:29 -141.588338 1.460329 BFGS: 43 11:20:29 -141.650450 1.854804 BFGS: 44 11:20:29 -141.676771 1.169810 BFGS: 45 11:20:29 -141.699129 0.234523 BFGS: 46 11:20:29 -141.707846 0.318228 BFGS: 47 11:20:29 -141.725046 0.625672 BFGS: 48 11:20:30 -141.742218 0.491490 BFGS: 49 11:20:30 -141.747122 0.262624 BFGS: 50 11:20:30 -141.750856 0.188356 BFGS: 51 11:20:30 -141.756444 0.439152 BFGS: 52 11:20:30 -141.763683 0.535266 BFGS: 53 11:20:31 -141.770882 0.383947 BFGS: 54 11:20:31 -141.776912 0.133995 BFGS: 55 11:20:31 -141.781523 0.241523 BFGS: 56 11:20:31 -141.787077 0.410553 BFGS: 57 11:20:32 -141.793905 0.425258 BFGS: 58 11:20:32 -141.800862 0.298338 BFGS: 59 11:20:32 -141.807583 0.190629 BFGS: 60 11:20:32 -141.813887 0.158966 BFGS: 61 11:20:32 -141.819532 0.260479 BFGS: 62 11:20:32 -141.825058 0.326595 BFGS: 63 11:20:33 -141.830368 0.303848 BFGS: 64 11:20:33 -141.835428 0.194547 BFGS: 65 11:20:33 -141.839283 0.095600 BFGS: 66 11:20:33 -141.841098 0.119809 BFGS: 67 11:20:33 -141.842327 0.113185 BFGS: 68 11:20:34 -141.842968 0.059467 BFGS: 69 11:20:34 -141.843674 0.046404 BFGS: 70 11:20:34 -141.844242 0.076339 BFGS: 71 11:20:34 -141.844584 0.059968 BFGS: 72 11:20:34 -141.844736 0.024833 BFGS: 73 11:20:35 -141.844822 0.016711 BFGS: 74 11:20:35 -141.844905 0.034016 BFGS: 75 11:20:35 -141.844985 0.037950 BFGS: 76 11:20:35 -141.845034 0.022318 BFGS: 77 11:20:36 -141.845049 0.004911 BFGS: 78 11:20:36 -141.845050 0.006912 BFGS: 79 11:20:36 -141.845048 0.006931 BFGS: 80 11:20:36 -141.845046 0.004999 BFGS: 81 11:20:36 -141.845042 0.004230 BFGS: 82 11:20:37 -141.845040 0.005964 BFGS: 83 11:20:37 -141.845042 0.004193 BFGS: 84 11:20:37 -141.845044 0.001565 BFGS: 85 11:20:37 -141.845045 0.001915 BFGS: 86 11:20:38 -141.845045 0.003849 BFGS: 87 11:20:38 -141.845042 0.004327 BFGS: 88 11:20:38 -141.845037 0.002827 BFGS: 89 11:20:38 -141.845035 0.001021 BFGS: 90 11:20:39 -141.845034 0.000495 BFGS: 91 11:20:39 -141.845033 0.001013 BFGS: 92 11:20:39 -141.845033 0.001199 BFGS: 93 11:20:39 -141.845033 0.000887 BFGS: 94 11:20:40 -141.845032 0.000348 BFGS: 95 11:20:40 -141.845032 0.000381 BFGS: 96 11:20:40 -141.845032 0.000711 BFGS: 97 11:20:40 -141.845032 0.000850 BFGS: 98 11:20:40 -141.845032 0.000557 BFGS: 99 11:20:40 -141.845031 0.000288 BFGS: 100 11:20:40 -141.845031 0.000345 BFGS: 101 11:20:40 -141.845031 0.000508 BFGS: 102 11:20:41 -141.845031 0.000757 BFGS: 103 11:20:41 -141.845032 0.000754 BFGS: 104 11:20:41 -141.845032 0.000410 BFGS: 105 11:20:41 -141.845033 0.000249 BFGS: 106 11:20:41 -141.845033 0.000368 BFGS: 107 11:20:41 -141.845033 0.000559 BFGS: 108 11:20:41 -141.845033 0.000488 BFGS: 109 11:20:41 -141.845033 0.000232 BFGS: 110 11:20:41 -141.845033 0.000144 BFGS: 111 11:20:41 -141.845033 0.000187 BFGS: 112 11:20:41 -141.845033 0.000224 BFGS: 113 11:20:41 -141.845033 0.000168 BFGS: 114 11:20:41 -141.845033 0.000071 BFGS: 115 11:20:41 -141.845033 0.000063 BFGS: 116 11:20:41 -141.845033 0.000064 BFGS: 117 11:20:42 -141.845033 0.000063 BFGS: 118 11:20:42 -141.845033 0.000060 BFGS: 119 11:20:42 -141.845033 0.000055 BFGS: 120 11:20:42 -141.845033 0.000068 BFGS: 121 11:20:42 -141.845033 0.000079 BFGS: 122 11:20:42 -141.845033 0.000070 BFGS: 123 11:20:43 -141.845033 0.000050 BFGS: 124 11:20:43 -141.845033 0.000071 BFGS: 125 11:20:43 -141.845033 0.000102 BFGS: 126 11:20:43 -141.845033 0.000112 BFGS: 127 11:20:44 -141.845033 0.000074 BFGS: 128 11:20:44 -141.845033 0.000063 BFGS: 129 11:20:44 -141.845033 0.000050 BFGS: 130 11:20:45 -141.845033 0.000046 BFGS: 131 11:20:45 -141.845033 0.000036 BFGS: 132 11:20:45 -141.845033 0.000025 BFGS: 133 11:20:45 -141.845033 0.000016 BFGS: 134 11:20:45 -141.845033 0.000012 BFGS: 135 11:20:46 -141.845033 0.000009 BFGS: 136 11:20:46 -141.845033 0.000010 BFGS: 137 11:20:46 -141.845033 0.000008 BFGS: 138 11:20:47 -141.845033 0.000003 BFGS: 139 11:20:47 -141.845033 0.000003 BFGS: 140 11:20:47 -141.845033 0.000004 BFGS: 141 11:20:47 -141.845033 0.000006 BFGS: 142 11:20:48 -141.845033 0.000007 BFGS: 143 11:20:48 -141.845033 0.000005 BFGS: 144 11:20:48 -141.845033 0.000001 BFGS: 145 11:20:48 -141.845033 0.000000 BFGS: 146 11:20:49 -141.845033 0.000000 BFGS: 147 11:20:49 -141.845033 0.000000 BFGS: 148 11:20:49 -141.845033 0.000000 BFGS: 149 11:20:50 -141.845033 0.000000 BFGS: 150 11:20:50 -141.845033 0.000000 BFGS: 151 11:20:50 -141.845033 0.000000 BFGS: 152 11:20:51 -141.845033 0.000000 BFGS: 153 11:20:51 -141.845033 0.000000 BFGS: 154 11:20:51 -141.845033 0.000000 BFGS: 155 11:20:51 -141.845033 0.000000 BFGS: 156 11:20:52 -141.845033 0.000000 BFGS: 157 11:20:52 -141.845033 0.000000 BFGS: 158 11:20:52 -141.845033 0.000000 BFGS: 159 11:20:52 -141.845033 0.000000 BFGS: 160 11:20:53 -141.845033 0.000000 BFGS: 161 11:20:53 -141.845033 0.000000 BFGS: 162 11:20:53 -141.845033 0.000000 BFGS: 163 11:20:54 -141.845033 0.000000 BFGS: 164 11:20:54 -141.845033 0.000000 BFGS: 165 11:20:54 -141.845033 0.000000 BFGS: 166 11:20:55 -141.845033 0.000000 BFGS: 167 11:20:55 -141.845033 0.000000 BFGS: 168 11:20:55 -141.845033 0.000000 BFGS: 169 11:20:55 -141.845033 0.000000 BFGS: 170 11:20:56 -141.845033 0.000000 BFGS: 171 11:20:56 -141.845033 0.000000 BFGS: 172 11:20:56 -141.845033 0.000000 BFGS: 173 11:20:57 -141.845033 0.000000 BFGS: 174 11:20:57 -141.845033 0.000000 BFGS: 175 11:20:57 -141.845033 0.000000 BFGS: 176 11:20:57 -141.845033 0.000000 BFGS: 177 11:20:58 -141.845033 0.000000 BFGS: 178 11:20:58 -141.845033 0.000000 BFGS: 179 11:20:58 -141.845033 0.000000 BFGS: 180 11:20:58 -141.845033 0.000000 BFGS: 181 11:20:59 -141.845033 0.000000 BFGS: 182 11:20:59 -141.845033 0.000000 BFGS: 183 11:20:59 -141.845033 0.000000 BFGS: 184 11:20:59 -141.845033 0.000000 BFGS: 185 11:21:00 -141.845033 0.000000 BFGS: 186 11:21:00 -141.845033 0.000000 BFGS: 187 11:21:00 -141.845033 0.000000 BFGS: 188 11:21:01 -141.845033 0.000000 BFGS: 189 11:21:01 -141.845033 0.000000 BFGS: 190 11:21:01 -141.845033 0.000000 BFGS: 191 11:21:02 -141.845033 0.000000 BFGS: 192 11:21:02 -141.845033 0.000000 BFGS: 193 11:21:03 -141.845033 0.000000 BFGS: 194 11:21:03 -141.845033 0.000000 BFGS: 195 11:21:03 -141.845033 0.000000 BFGS: 196 11:21:03 -141.845033 0.000000 BFGS: 197 11:21:03 -141.845033 0.000000 BFGS: 198 11:21:04 -141.845033 0.000000 BFGS: 199 11:21:04 -141.845033 0.000000 BFGS: 200 11:21:04 -141.845033 0.000000 BFGS: 201 11:21:04 -141.845033 0.000000 BFGS: 202 11:21:05 -141.845033 0.000000 BFGS: 203 11:21:05 -141.845033 0.000000 BFGS: 204 11:21:05 -141.845033 0.000000 BFGS: 205 11:21:06 -141.845033 0.000000 BFGS: 206 11:21:06 -141.845033 0.000000 BFGS: 207 11:21:06 -141.845033 0.000000 BFGS: 208 11:21:06 -141.845033 0.000000 BFGS: 209 11:21:07 -141.845033 0.000000 BFGS: 210 11:21:07 -141.845033 0.000000 BFGS: 211 11:21:07 -141.845033 0.000000 BFGS: 212 11:21:08 -141.845033 0.000000 BFGS: 213 11:21:08 -141.845033 0.000000 BFGS: 214 11:21:08 -141.845033 0.000000 BFGS: 215 11:21:08 -141.845033 0.000000 Minimization converged after 215 steps. Maximum force component: 9.452156852563944e-09 eV/Angstrom Maximum stress component: 6.198607070701409e-11 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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.00000000e+00 7.00161752e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.09568387e-18] [6.39357268e-01 7.56931624e-36 9.18071442e-01] [3.60642732e-01 5.39313782e-35 8.19285582e-02] [8.60644129e-01 5.00000000e-01 8.19320268e-02] [1.39355871e-01 5.00000000e-01 9.18067973e-01] [7.49998630e-01 7.50001164e-01 5.00000750e-01] [2.50001370e-01 7.50001164e-01 4.99999250e-01] [2.50001370e-01 2.49998836e-01 4.99999250e-01] [7.49998630e-01 2.49998836e-01 5.00000750e-01] [2.26696489e-01 1.70309615e-35 2.81585056e-01] [7.73303511e-01 1.74094273e-34 7.18414944e-01] [7.56086234e-01 1.25839882e-34 2.68258827e-01] [2.43913766e-01 1.74094273e-34 7.31741173e-01] [2.56086310e-01 5.00000000e-01 2.68258805e-01] [7.43913690e-01 5.00000000e-01 7.31741195e-01] [7.26697532e-01 5.00000000e-01 2.81587438e-01] [2.73302468e-01 5.00000000e-01 7.18412562e-01] [9.72555302e-01 8.00747761e-01 7.18413139e-01] [2.74446985e-02 8.00747761e-01 2.81586861e-01] [2.74446985e-02 1.99252239e-01 2.81586861e-01] [9.72555302e-01 1.99252239e-01 7.18413139e-01] [5.27444539e-01 6.99252547e-01 2.81585636e-01] [4.72555461e-01 6.99252547e-01 7.18414364e-01] [4.72555461e-01 3.00747453e-01 7.18414364e-01] [5.27444539e-01 3.00747453e-01 2.81585636e-01]] cellpar = Cell([[11.017524381582882, 2.1091392776457366e-19, -0.015888106160912022], [1.3857491432083055e-19, 6.360977281446575, -3.0897799398653884e-19], [-3.6653459851554464, -2.6989602683047526e-19, 4.9718462637612095]]) 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] [-2.83350832e-10 -5.55446531e-29 1.24672875e-09] [ 2.83350832e-10 5.55446531e-29 -1.24672875e-09] [-8.15168171e-10 -3.90923675e-29 5.85221386e-10] [ 8.15168171e-10 3.90923675e-29 -5.85221386e-10] [-1.95895007e-10 2.19487754e-11 5.80487789e-10] [ 1.95895007e-10 2.19487754e-11 -5.80487789e-10] [ 1.95895007e-10 -2.19487754e-11 -5.80487789e-10] [-1.95895007e-10 -2.19487754e-11 5.80487789e-10] [ 2.90366122e-09 -2.27137690e-28 6.88580802e-09] [-2.90366122e-09 2.21492523e-28 -6.88580802e-09] [ 2.13758229e-09 -1.19349273e-28 -1.06313520e-11] [-2.13758229e-09 1.19349273e-28 1.06313520e-11] [ 3.72618587e-09 1.01897437e-28 -7.65425195e-10] [-3.72618587e-09 -1.01897437e-28 7.65425195e-10] [ 2.41873138e-09 -3.33952471e-28 9.45215685e-09] [-2.41873138e-09 3.40695310e-28 -9.45215685e-09] [-2.87249275e-10 1.18706926e-09 3.81868017e-09] [ 2.87249275e-10 1.18706926e-09 -3.81868017e-09] [ 2.87249275e-10 -1.18706926e-09 -3.81868017e-09] [-2.87249275e-10 -1.18706926e-09 3.81868017e-09] [ 3.74006711e-10 -7.53386282e-10 -4.64201020e-09] [-3.74006711e-10 -7.53386282e-10 4.64201020e-09] [-3.74006711e-10 7.53386282e-10 4.64201020e-09] [ 3.74006711e-10 7.53386282e-10 -4.64201020e-09]] stress = [ 6.19860707e-11 3.52914576e-11 3.66684422e-11 7.83692330e-27 -2.28117013e-11 -1.14221814e-30] energy per atom = -5.003812563736288 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B4_mP28_10_acehmno_2m2n2o, while relaxed is A3B4_hR14_166_acd_ch. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.