element(s): ['H', 'O'] AFLOW prototype label: A2B_hP36_185_2cd_2c Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.59', '0.94061924', '0.33218826', '0.69602695', '0.45456837', '0.5116331', '0.32839387', '0.55496068', '0.66139783', '0.43079361', '0.12270319', '0.33425235', '0.97829283'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.66781174 0. 0.69602695] [0.54543163 0. 0.5116331 ] [0.78845084 0.12270319 0.97829283] [0.67160613 0. 0.55496068] [0.33860217 0. 0.43079361]] spacegroup = 185 cell = [[7.59, 0, 0], [-3.795, 6.5731328147239, 0], [0, 0, 7.1393]] ========================================= Step Time Energy fmax BFGS: 0 11:25:00 -125.230201 1.0189 BFGS: 1 11:25:00 -125.422598 0.4514 BFGS: 2 11:25:00 -125.472797 0.4711 BFGS: 3 11:25:00 -125.523648 0.4844 BFGS: 4 11:25:00 -125.574108 0.4798 BFGS: 5 11:25:00 -125.609526 0.4567 BFGS: 6 11:25:00 -125.642615 0.4223 BFGS: 7 11:25:00 -125.684310 0.3868 BFGS: 8 11:25:00 -125.728890 0.3695 BFGS: 9 11:25:00 -125.775957 0.3947 BFGS: 10 11:25:00 -125.824149 0.4026 BFGS: 11 11:25:00 -125.872205 0.3990 BFGS: 12 11:25:00 -125.919110 0.3876 BFGS: 13 11:25:00 -125.964143 0.3715 BFGS: 14 11:25:01 -126.006876 0.3529 BFGS: 15 11:25:01 -126.047118 0.3334 BFGS: 16 11:25:01 -126.084848 0.3134 BFGS: 17 11:25:01 -126.120109 0.2957 BFGS: 18 11:25:01 -126.153239 0.2795 BFGS: 19 11:25:01 -126.184432 0.2653 BFGS: 20 11:25:01 -126.213950 0.2531 BFGS: 21 11:25:01 -126.242065 0.2430 BFGS: 22 11:25:01 -126.269035 0.2348 BFGS: 23 11:25:01 -126.295092 0.2282 BFGS: 24 11:25:01 -126.320440 0.2231 BFGS: 25 11:25:01 -126.345249 0.2191 BFGS: 26 11:25:01 -126.369664 0.2162 BFGS: 27 11:25:02 -126.393799 0.2138 BFGS: 28 11:25:02 -126.417747 0.2121 BFGS: 29 11:25:02 -126.441604 0.2106 BFGS: 30 11:25:02 -126.465463 0.2089 BFGS: 31 11:25:02 -126.489355 0.2070 BFGS: 32 11:25:03 -126.513286 0.2047 BFGS: 33 11:25:03 -126.537247 0.2022 BFGS: 34 11:25:04 -126.561222 0.1995 BFGS: 35 11:25:04 -126.585190 0.1967 BFGS: 36 11:25:05 -126.609161 0.1939 BFGS: 37 11:25:05 -126.633130 0.1911 BFGS: 38 11:25:06 -126.656932 0.1885 BFGS: 39 11:25:06 -126.680651 0.1861 BFGS: 40 11:25:06 -126.704260 0.1840 BFGS: 41 11:25:06 -126.727685 0.1825 BFGS: 42 11:25:07 -126.751003 0.1810 BFGS: 43 11:25:07 -126.774212 0.1794 BFGS: 44 11:25:08 -126.797295 0.1776 BFGS: 45 11:25:08 -126.820233 0.1756 BFGS: 46 11:25:08 -126.843006 0.1735 BFGS: 47 11:25:08 -126.865596 0.1712 BFGS: 48 11:25:08 -126.887985 0.1687 BFGS: 49 11:25:08 -126.910155 0.1661 BFGS: 50 11:25:09 -126.932088 0.1633 BFGS: 51 11:25:09 -126.953767 0.1604 BFGS: 52 11:25:09 -126.975177 0.1574 BFGS: 53 11:25:09 -126.996300 0.1542 BFGS: 54 11:25:10 -127.017122 0.1510 BFGS: 55 11:25:10 -127.037628 0.1475 BFGS: 56 11:25:10 -127.057804 0.1440 BFGS: 57 11:25:11 -127.077637 0.1404 BFGS: 58 11:25:11 -127.097112 0.1366 BFGS: 59 11:25:11 -127.115939 0.1338 BFGS: 60 11:25:12 -127.134682 0.1323 BFGS: 61 11:25:12 -127.153035 0.1308 BFGS: 62 11:25:12 -127.170983 0.1292 BFGS: 63 11:25:13 -127.188519 0.1276 BFGS: 64 11:25:13 -127.205633 0.1261 BFGS: 65 11:25:13 -127.222318 0.1245 BFGS: 66 11:25:14 -127.238383 0.1231 BFGS: 67 11:25:14 -127.254198 0.1215 BFGS: 68 11:25:14 -127.269561 0.1199 BFGS: 69 11:25:15 -127.284468 0.1183 BFGS: 70 11:25:15 -127.298913 0.1168 BFGS: 71 11:25:15 -127.312892 0.1153 BFGS: 72 11:25:16 -127.326400 0.1137 BFGS: 73 11:25:16 -127.339436 0.1122 BFGS: 74 11:25:16 -127.351762 0.1107 BFGS: 75 11:25:17 -127.363860 0.1093 BFGS: 76 11:25:17 -127.375482 0.1078 BFGS: 77 11:25:17 -127.386624 0.1064 BFGS: 78 11:25:18 -127.397288 0.1049 BFGS: 79 11:25:18 -127.407475 0.1035 BFGS: 80 11:25:18 -127.417186 0.1021 BFGS: 81 11:25:19 -127.426424 0.1007 BFGS: 82 11:25:19 -127.435192 0.0993 BFGS: 83 11:25:19 -127.443494 0.0979 BFGS: 84 11:25:19 -127.451336 0.0965 BFGS: 85 11:25:19 -127.458729 0.0950 BFGS: 86 11:25:20 -127.465668 0.0936 BFGS: 87 11:25:20 -127.472168 0.0922 BFGS: 88 11:25:20 -127.478238 0.0907 BFGS: 89 11:25:21 -127.483890 0.0892 BFGS: 90 11:25:21 -127.489136 0.0877 BFGS: 91 11:25:21 -127.493990 0.0861 BFGS: 92 11:25:22 -127.498469 0.0844 BFGS: 93 11:25:22 -127.502593 0.0827 BFGS: 94 11:25:22 -127.506384 0.0809 BFGS: 95 11:25:22 -127.509869 0.0789 BFGS: 96 11:25:22 -127.513085 0.0768 BFGS: 97 11:25:23 -127.516059 0.0745 BFGS: 98 11:25:23 -127.518839 0.0759 BFGS: 99 11:25:23 -127.521482 0.0791 BFGS: 100 11:25:23 -127.524051 0.0820 BFGS: 101 11:25:23 -127.526625 0.0846 BFGS: 102 11:25:23 -127.529298 0.0867 BFGS: 103 11:25:23 -127.532186 0.0881 BFGS: 104 11:25:23 -127.535418 0.0883 BFGS: 105 11:25:23 -127.539153 0.0873 BFGS: 106 11:25:23 -127.543648 0.0845 BFGS: 107 11:25:23 -127.549367 0.0784 BFGS: 108 11:25:23 -127.557462 0.0663 BFGS: 109 11:25:23 -127.563290 0.0496 BFGS: 110 11:25:24 -127.566818 0.0477 BFGS: 111 11:25:24 -127.569335 0.0454 BFGS: 112 11:25:24 -127.571320 0.0420 BFGS: 113 11:25:24 -127.572880 0.0376 BFGS: 114 11:25:24 -127.574086 0.0325 BFGS: 115 11:25:24 -127.575049 0.0266 BFGS: 116 11:25:24 -127.575989 0.0292 BFGS: 117 11:25:24 -127.578519 0.0413 BFGS: 118 11:25:24 -127.581562 0.0517 BFGS: 119 11:25:24 -127.583279 0.0502 BFGS: 120 11:25:24 -127.584465 0.0430 BFGS: 121 11:25:24 -127.585271 0.0344 BFGS: 122 11:25:25 -127.585750 0.0255 BFGS: 123 11:25:25 -127.586012 0.0227 BFGS: 124 11:25:25 -127.586349 0.0211 BFGS: 125 11:25:25 -127.587217 0.0284 BFGS: 126 11:25:25 -127.588308 0.0360 BFGS: 127 11:25:25 -127.589594 0.0379 BFGS: 128 11:25:25 -127.590741 0.0364 BFGS: 129 11:25:26 -127.591757 0.0336 BFGS: 130 11:25:26 -127.592575 0.0316 BFGS: 131 11:25:26 -127.593116 0.0329 BFGS: 132 11:25:26 -127.593575 0.0349 BFGS: 133 11:25:27 -127.594318 0.0371 BFGS: 134 11:25:27 -127.595464 0.0436 BFGS: 135 11:25:27 -127.597118 0.0517 BFGS: 136 11:25:27 -127.599216 0.0576 BFGS: 137 11:25:27 -127.601757 0.0610 BFGS: 138 11:25:28 -127.604727 0.0616 BFGS: 139 11:25:28 -127.607988 0.0584 BFGS: 140 11:25:28 -127.611648 0.0491 BFGS: 141 11:25:28 -127.615281 0.0235 BFGS: 142 11:25:28 -127.616114 0.0128 BFGS: 143 11:25:28 -127.616618 0.0056 BFGS: 144 11:25:28 -127.616725 0.0045 BFGS: 145 11:25:28 -127.616742 0.0049 BFGS: 146 11:25:29 -127.616766 0.0046 BFGS: 147 11:25:29 -127.616804 0.0050 BFGS: 148 11:25:29 -127.616853 0.0038 BFGS: 149 11:25:29 -127.616882 0.0024 BFGS: 150 11:25:29 -127.616886 0.0014 BFGS: 151 11:25:29 -127.616884 0.0014 BFGS: 152 11:25:29 -127.616885 0.0014 BFGS: 153 11:25:29 -127.616885 0.0014 BFGS: 154 11:25:29 -127.616885 0.0014 BFGS: 155 11:25:29 -127.616885 0.0014 BFGS: 156 11:25:30 -127.616887 0.0019 BFGS: 157 11:25:30 -127.616890 0.0035 BFGS: 158 11:25:30 -127.616899 0.0059 BFGS: 159 11:25:30 -127.616925 0.0099 BFGS: 160 11:25:30 -127.616973 0.0132 BFGS: 161 11:25:30 -127.617027 0.0151 BFGS: 162 11:25:30 -127.617089 0.0161 BFGS: 163 11:25:30 -127.617155 0.0165 BFGS: 164 11:25:30 -127.617224 0.0165 BFGS: 165 11:25:31 -127.617294 0.0162 BFGS: 166 11:25:31 -127.617363 0.0155 BFGS: 167 11:25:31 -127.617430 0.0146 BFGS: 168 11:25:31 -127.617495 0.0135 BFGS: 169 11:25:31 -127.617554 0.0123 BFGS: 170 11:25:31 -127.617608 0.0109 BFGS: 171 11:25:31 -127.617656 0.0093 BFGS: 172 11:25:31 -127.617696 0.0076 BFGS: 173 11:25:32 -127.617727 0.0057 BFGS: 174 11:25:32 -127.617748 0.0037 BFGS: 175 11:25:32 -127.617758 0.0014 BFGS: 176 11:25:32 -127.617760 0.0004 BFGS: 177 11:25:32 -127.617760 0.0002 BFGS: 178 11:25:32 -127.617761 0.0000 BFGS: 179 11:25:32 -127.617761 0.0000 BFGS: 180 11:25:32 -127.617761 0.0000 BFGS: 181 11:25:33 -127.617761 0.0000 BFGS: 182 11:25:33 -127.617761 0.0000 BFGS: 183 11:25:33 -127.617761 0.0000 Minimization converged after 183 steps. Maximum force component: 7.805667952116755e-09 eV/Angstrom Maximum stress component: 8.829837195842576e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.52051863e-01 0.00000000e+00 6.81827259e-01] [1.00000000e+00 6.52051863e-01 6.81827259e-01] [3.47948137e-01 3.47948137e-01 6.81827259e-01] [3.47948137e-01 1.92585508e-32 1.81827259e-01] [1.00000000e+00 3.47948137e-01 1.81827259e-01] [6.52051863e-01 6.52051863e-01 1.81827259e-01] [5.53225497e-01 9.83413865e-33 5.22700403e-01] [1.00000000e+00 5.53225497e-01 5.22700403e-01] [4.46774503e-01 4.46774503e-01 5.22700403e-01] [4.46774503e-01 4.50732109e-33 2.27004032e-02] [1.00000000e+00 4.46774503e-01 2.27004032e-02] [5.53225497e-01 5.53225497e-01 2.27004032e-02] [7.84038773e-01 1.05553171e-01 9.72111390e-01] [8.94446829e-01 6.78485602e-01 9.72111390e-01] [3.21514398e-01 2.15961227e-01 9.72111390e-01] [2.15961227e-01 8.94446829e-01 4.72111390e-01] [1.05553171e-01 3.21514398e-01 4.72111390e-01] [6.78485602e-01 7.84038773e-01 4.72111390e-01] [8.94446829e-01 2.15961227e-01 4.72111390e-01] [3.21514398e-01 1.05553171e-01 4.72111390e-01] [7.84038773e-01 6.78485602e-01 4.72111390e-01] [1.05553171e-01 7.84038773e-01 9.72111390e-01] [6.78485602e-01 8.94446829e-01 9.72111390e-01] [2.15961227e-01 3.21514398e-01 9.72111390e-01] [6.56448186e-01 0.00000000e+00 5.66536452e-01] [1.00000000e+00 6.56448186e-01 5.66536452e-01] [3.43551814e-01 3.43551814e-01 5.66536452e-01] [3.43551814e-01 0.00000000e+00 6.65364520e-02] [1.00000000e+00 3.43551814e-01 6.65364520e-02] [6.56448186e-01 6.56448186e-01 6.65364520e-02] [3.21551789e-01 0.00000000e+00 4.34713104e-01] [1.00000000e+00 3.21551789e-01 4.34713104e-01] [6.78448211e-01 6.78448211e-01 4.34713104e-01] [6.78448211e-01 0.00000000e+00 9.34713104e-01] [1.00000000e+00 6.78448211e-01 9.34713104e-01] [3.21551789e-01 3.21551789e-01 9.34713104e-01]] cellpar = Cell([[8.683682757356706, 2.0129719677774868e-17, -2.066243114375528e-37], [-4.341841378678353, 7.5202898662758075, 1.0358570190053738e-37], [5.477998602809046e-37, 2.614316616051384e-37, 8.400040531467932]]) forces = [[ 7.34692168e-10 1.70309623e-27 7.69652060e-09] [-3.67346084e-10 6.36262082e-10 7.69652060e-09] [-3.67346084e-10 -6.36262082e-10 7.69652060e-09] [-7.34692168e-10 -1.70383779e-27 7.69652060e-09] [ 3.67346084e-10 -6.36262082e-10 7.69652060e-09] [ 3.67346084e-10 6.36262082e-10 7.69652060e-09] [-2.42358837e-10 -5.61566919e-28 -1.40767401e-09] [ 1.21179419e-10 -2.09888910e-10 -1.40767401e-09] [ 1.21179419e-10 2.09888910e-10 -1.40767401e-09] [ 2.42358837e-10 5.61752308e-28 -1.40767401e-09] [-1.21179419e-10 2.09888910e-10 -1.40767401e-09] [-1.21179419e-10 -2.09888910e-10 -1.40767401e-09] [-2.71564869e-09 -7.44532848e-09 -1.69959682e-09] [ 7.80566795e-09 1.37084349e-09 -1.69959682e-09] [-5.09001926e-09 6.07448500e-09 -1.69959682e-09] [ 2.71564869e-09 7.44532848e-09 -1.69959682e-09] [-7.80566795e-09 -1.37084349e-09 -1.69959682e-09] [ 5.09001926e-09 -6.07448500e-09 -1.69959682e-09] [ 5.09001926e-09 6.07448500e-09 -1.69959682e-09] [ 2.71564869e-09 -7.44532848e-09 -1.69959682e-09] [-7.80566795e-09 1.37084349e-09 -1.69959682e-09] [-5.09001926e-09 -6.07448500e-09 -1.69959682e-09] [-2.71564869e-09 7.44532848e-09 -1.69959682e-09] [ 7.80566795e-09 -1.37084349e-09 -1.69959682e-09] [-1.53175438e-09 -3.55176175e-27 -6.31181244e-09] [ 7.65877192e-10 -1.32653821e-09 -6.31181244e-09] [ 7.65877192e-10 1.32653821e-09 -6.31181244e-09] [ 1.53175438e-09 3.55077301e-27 -6.31181244e-09] [-7.65877192e-10 1.32653821e-09 -6.31181244e-09] [-7.65877192e-10 -1.32653821e-09 -6.31181244e-09] [-4.69962399e-09 -1.08942388e-26 3.42216157e-09] [ 2.34981200e-09 -4.06999377e-09 3.42216157e-09] [ 2.34981200e-09 4.06999377e-09 3.42216157e-09] [ 4.69962399e-09 1.08962163e-26 3.42216157e-09] [-2.34981200e-09 4.06999377e-09 3.42216157e-09] [-2.34981200e-09 -4.06999377e-09 3.42216157e-09]] stress = [ 5.19665778e-11 5.19665778e-11 -8.82983720e-11 -4.16258598e-33 7.20981040e-33 9.57680992e-27] energy per atom = -3.5092439462678446 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0