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 17:36:30 -125.230201 1.018912 BFGS: 1 17:36:31 -125.422598 0.451401 BFGS: 2 17:36:32 -125.472797 0.471066 BFGS: 3 17:36:34 -125.523648 0.484355 BFGS: 4 17:36:35 -125.574108 0.479780 BFGS: 5 17:36:36 -125.609526 0.456661 BFGS: 6 17:36:37 -125.642615 0.422302 BFGS: 7 17:36:38 -125.684310 0.386761 BFGS: 8 17:36:39 -125.728890 0.369530 BFGS: 9 17:36:40 -125.775957 0.394720 BFGS: 10 17:36:41 -125.824149 0.402649 BFGS: 11 17:36:43 -125.872205 0.398985 BFGS: 12 17:36:43 -125.919110 0.387629 BFGS: 13 17:36:44 -125.964143 0.371534 BFGS: 14 17:36:44 -126.006876 0.352911 BFGS: 15 17:36:45 -126.047118 0.333422 BFGS: 16 17:36:45 -126.084848 0.313368 BFGS: 17 17:36:46 -126.120109 0.295654 BFGS: 18 17:36:47 -126.153239 0.279475 BFGS: 19 17:36:48 -126.184432 0.265255 BFGS: 20 17:36:48 -126.213950 0.253110 BFGS: 21 17:36:49 -126.242065 0.242995 BFGS: 22 17:36:49 -126.269035 0.234760 BFGS: 23 17:36:51 -126.295092 0.228194 BFGS: 24 17:36:51 -126.320440 0.223061 BFGS: 25 17:36:53 -126.345249 0.219095 BFGS: 26 17:36:54 -126.369664 0.216164 BFGS: 27 17:36:55 -126.393799 0.213840 BFGS: 28 17:36:56 -126.417747 0.212124 BFGS: 29 17:36:57 -126.441604 0.210588 BFGS: 30 17:36:58 -126.465463 0.208920 BFGS: 31 17:36:58 -126.489355 0.206961 BFGS: 32 17:36:59 -126.513286 0.204701 BFGS: 33 17:36:59 -126.537247 0.202184 BFGS: 34 17:37:00 -126.561222 0.199487 BFGS: 35 17:37:01 -126.585190 0.196695 BFGS: 36 17:37:01 -126.609161 0.193851 BFGS: 37 17:37:02 -126.633130 0.191104 BFGS: 38 17:37:03 -126.656932 0.188528 BFGS: 39 17:37:04 -126.680651 0.186142 BFGS: 40 17:37:05 -126.704260 0.183986 BFGS: 41 17:37:07 -126.727685 0.182486 BFGS: 42 17:37:08 -126.751003 0.181014 BFGS: 43 17:37:09 -126.774212 0.179378 BFGS: 44 17:37:10 -126.797295 0.177574 BFGS: 45 17:37:11 -126.820233 0.175600 BFGS: 46 17:37:12 -126.843006 0.173459 BFGS: 47 17:37:13 -126.865596 0.171158 BFGS: 48 17:37:14 -126.887985 0.168701 BFGS: 49 17:37:15 -126.910155 0.166092 BFGS: 50 17:37:15 -126.932088 0.163337 BFGS: 51 17:37:16 -126.953767 0.160442 BFGS: 52 17:37:17 -126.975177 0.157410 BFGS: 53 17:37:19 -126.996300 0.154247 BFGS: 54 17:37:20 -127.017122 0.150959 BFGS: 55 17:37:20 -127.037628 0.147549 BFGS: 56 17:37:20 -127.057804 0.144023 BFGS: 57 17:37:21 -127.077637 0.140386 BFGS: 58 17:37:22 -127.097112 0.136643 BFGS: 59 17:37:23 -127.115939 0.133813 BFGS: 60 17:37:25 -127.134682 0.132346 BFGS: 61 17:37:25 -127.153035 0.130752 BFGS: 62 17:37:26 -127.170983 0.129215 BFGS: 63 17:37:28 -127.188519 0.127643 BFGS: 64 17:37:28 -127.205633 0.126080 BFGS: 65 17:37:29 -127.222318 0.124508 BFGS: 66 17:37:30 -127.238383 0.123129 BFGS: 67 17:37:30 -127.254198 0.121483 BFGS: 68 17:37:31 -127.269561 0.119932 BFGS: 69 17:37:32 -127.284468 0.118344 BFGS: 70 17:37:32 -127.298913 0.116800 BFGS: 71 17:37:33 -127.312892 0.115252 BFGS: 72 17:37:35 -127.326400 0.113721 BFGS: 73 17:37:35 -127.339436 0.112204 BFGS: 74 17:37:36 -127.351762 0.110703 BFGS: 75 17:37:37 -127.363860 0.109268 BFGS: 76 17:37:37 -127.375482 0.107805 BFGS: 77 17:37:38 -127.386624 0.106361 BFGS: 78 17:37:39 -127.397288 0.104924 BFGS: 79 17:37:40 -127.407475 0.103499 BFGS: 80 17:37:40 -127.417186 0.102083 BFGS: 81 17:37:40 -127.426424 0.100674 BFGS: 82 17:37:40 -127.435192 0.099269 BFGS: 83 17:37:40 -127.443494 0.097866 BFGS: 84 17:37:41 -127.451336 0.096461 BFGS: 85 17:37:42 -127.458729 0.095042 BFGS: 86 17:37:43 -127.465668 0.093625 BFGS: 87 17:37:44 -127.472168 0.092187 BFGS: 88 17:37:44 -127.478238 0.090723 BFGS: 89 17:37:45 -127.483890 0.089227 BFGS: 90 17:37:45 -127.489136 0.087689 BFGS: 91 17:37:47 -127.493990 0.086097 BFGS: 92 17:37:48 -127.498469 0.084440 BFGS: 93 17:37:49 -127.502593 0.082700 BFGS: 94 17:37:50 -127.506384 0.080861 BFGS: 95 17:37:51 -127.509869 0.078899 BFGS: 96 17:37:51 -127.513085 0.076788 BFGS: 97 17:37:52 -127.516059 0.074489 BFGS: 98 17:37:53 -127.518839 0.075899 BFGS: 99 17:37:53 -127.521482 0.079067 BFGS: 100 17:37:54 -127.524051 0.081986 BFGS: 101 17:37:54 -127.526625 0.084575 BFGS: 102 17:37:55 -127.529298 0.086735 BFGS: 103 17:37:56 -127.532186 0.088094 BFGS: 104 17:37:57 -127.535418 0.088255 BFGS: 105 17:37:57 -127.539153 0.087299 BFGS: 106 17:37:58 -127.543648 0.084491 BFGS: 107 17:37:59 -127.549367 0.078443 BFGS: 108 17:38:00 -127.557462 0.066268 BFGS: 109 17:38:02 -127.563290 0.049576 BFGS: 110 17:38:03 -127.566818 0.047748 BFGS: 111 17:38:04 -127.569335 0.045444 BFGS: 112 17:38:04 -127.571320 0.041971 BFGS: 113 17:38:04 -127.572880 0.037641 BFGS: 114 17:38:05 -127.574086 0.032452 BFGS: 115 17:38:05 -127.575049 0.026644 BFGS: 116 17:38:06 -127.575989 0.029191 BFGS: 117 17:38:07 -127.578519 0.041276 BFGS: 118 17:38:08 -127.581562 0.051714 BFGS: 119 17:38:09 -127.583279 0.050178 BFGS: 120 17:38:09 -127.584465 0.043013 BFGS: 121 17:38:09 -127.585271 0.034446 BFGS: 122 17:38:10 -127.585750 0.025537 BFGS: 123 17:38:11 -127.586012 0.022675 BFGS: 124 17:38:12 -127.586349 0.021120 BFGS: 125 17:38:13 -127.587217 0.028359 BFGS: 126 17:38:14 -127.588308 0.035994 BFGS: 127 17:38:14 -127.589594 0.037909 BFGS: 128 17:38:15 -127.590741 0.036438 BFGS: 129 17:38:16 -127.591757 0.033595 BFGS: 130 17:38:17 -127.592575 0.031589 BFGS: 131 17:38:18 -127.593116 0.032867 BFGS: 132 17:38:19 -127.593575 0.034924 BFGS: 133 17:38:20 -127.594318 0.037057 BFGS: 134 17:38:21 -127.595464 0.043599 BFGS: 135 17:38:22 -127.597118 0.051704 BFGS: 136 17:38:22 -127.599216 0.057635 BFGS: 137 17:38:22 -127.601757 0.060959 BFGS: 138 17:38:22 -127.604727 0.061583 BFGS: 139 17:38:22 -127.607988 0.058442 BFGS: 140 17:38:23 -127.611648 0.049138 BFGS: 141 17:38:23 -127.615281 0.023542 BFGS: 142 17:38:24 -127.616114 0.012806 BFGS: 143 17:38:24 -127.616618 0.005554 BFGS: 144 17:38:25 -127.616725 0.004548 BFGS: 145 17:38:26 -127.616742 0.004885 BFGS: 146 17:38:27 -127.616766 0.004646 BFGS: 147 17:38:28 -127.616804 0.005018 BFGS: 148 17:38:28 -127.616853 0.003760 BFGS: 149 17:38:30 -127.616882 0.002447 BFGS: 150 17:38:31 -127.616886 0.001394 BFGS: 151 17:38:32 -127.616884 0.001351 BFGS: 152 17:38:32 -127.616885 0.001409 BFGS: 153 17:38:33 -127.616885 0.001405 BFGS: 154 17:38:33 -127.616885 0.001397 BFGS: 155 17:38:34 -127.616885 0.001358 BFGS: 156 17:38:34 -127.616887 0.001873 BFGS: 157 17:38:35 -127.616890 0.003498 BFGS: 158 17:38:36 -127.616899 0.005858 BFGS: 159 17:38:36 -127.616925 0.009862 BFGS: 160 17:38:37 -127.616973 0.013191 BFGS: 161 17:38:37 -127.617027 0.015121 BFGS: 162 17:38:38 -127.617089 0.016121 BFGS: 163 17:38:39 -127.617155 0.016543 BFGS: 164 17:38:39 -127.617224 0.016520 BFGS: 165 17:38:40 -127.617294 0.016157 BFGS: 166 17:38:40 -127.617363 0.015511 BFGS: 167 17:38:41 -127.617430 0.014631 BFGS: 168 17:38:41 -127.617495 0.013550 BFGS: 169 17:38:42 -127.617554 0.012291 BFGS: 170 17:38:43 -127.617608 0.010872 BFGS: 171 17:38:43 -127.617656 0.009303 BFGS: 172 17:38:44 -127.617696 0.007586 BFGS: 173 17:38:45 -127.617727 0.005717 BFGS: 174 17:38:46 -127.617748 0.003678 BFGS: 175 17:38:48 -127.617758 0.001409 BFGS: 176 17:38:49 -127.617760 0.000369 BFGS: 177 17:38:50 -127.617760 0.000208 BFGS: 178 17:38:51 -127.617761 0.000017 BFGS: 179 17:38:51 -127.617761 0.000005 BFGS: 180 17:38:52 -127.617761 0.000001 BFGS: 181 17:38:52 -127.617761 0.000000 BFGS: 182 17:38:53 -127.617761 0.000000 BFGS: 183 17:38:53 -127.617761 0.000000 Minimization converged after 183 steps. Maximum force component: 7.812740706407416e-09 eV/Angstrom Maximum stress component: 8.81449362402552e-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 1.23951394e-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 0.00000000e+00 5.22700403e-01] [1.00000000e+00 5.53225497e-01 5.22700403e-01] [4.46774503e-01 4.46774503e-01 5.22700403e-01] [4.46774503e-01 0.00000000e+00 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 9.83417002e-33 5.66536452e-01] [1.00000000e+00 6.56448186e-01 5.66536452e-01] [3.43551814e-01 3.43551814e-01 5.66536452e-01] [3.43551814e-01 1.36244063e-32 6.65364520e-02] [1.00000000e+00 3.43551814e-01 6.65364520e-02] [6.56448186e-01 6.56448186e-01 6.65364520e-02] [3.21551789e-01 2.04879280e-33 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([[8.683682757356799, -1.9928010474353854e-17, -5.6251492332042615e-37], [-4.341841378678399, 7.52028986627588, 5.776648677415284e-37], [1.684410587015588e-36, -1.7517967321568415e-37, 8.400040531468655]]) forces = [[ 7.37235917e-10 -1.69186801e-27 7.68843361e-09] [-3.68617958e-10 6.38465032e-10 7.68843361e-09] [-3.68617958e-10 -6.38465032e-10 7.68843361e-09] [-7.37235917e-10 1.69211520e-27 7.68843361e-09] [ 3.68617958e-10 -6.38465032e-10 7.68843361e-09] [ 3.68617958e-10 6.38465032e-10 7.68843361e-09] [-2.35362419e-10 5.40375710e-28 -1.40716721e-09] [ 1.17681210e-10 -2.03829834e-10 -1.40716721e-09] [ 1.17681210e-10 2.03829834e-10 -1.40716721e-09] [ 2.35362419e-10 -5.40004931e-28 -1.40716721e-09] [-1.17681210e-10 2.03829834e-10 -1.40716721e-09] [-1.17681210e-10 -2.03829834e-10 -1.40716721e-09] [-2.72100893e-09 -7.45040066e-09 -1.70397988e-09] [ 7.81274071e-09 1.36873747e-09 -1.70397988e-09] [-5.09173177e-09 6.08166319e-09 -1.70397988e-09] [ 2.72100893e-09 7.45040066e-09 -1.70397988e-09] [-7.81274071e-09 -1.36873747e-09 -1.70397988e-09] [ 5.09173177e-09 -6.08166319e-09 -1.70397988e-09] [ 5.09173177e-09 6.08166319e-09 -1.70397988e-09] [ 2.72100893e-09 -7.45040066e-09 -1.70397988e-09] [-7.81274071e-09 1.36873747e-09 -1.70397988e-09] [-5.09173177e-09 -6.08166319e-09 -1.70397988e-09] [-2.72100893e-09 7.45040066e-09 -1.70397988e-09] [ 7.81274071e-09 -1.36873747e-09 -1.70397988e-09] [-1.54111602e-09 3.53754158e-27 -6.30432934e-09] [ 7.70558009e-10 -1.33464562e-09 -6.30432934e-09] [ 7.70558009e-10 1.33464562e-09 -6.30432934e-09] [ 1.54111602e-09 -3.53717080e-27 -6.30432934e-09] [-7.70558009e-10 1.33464562e-09 -6.30432934e-09] [-7.70558009e-10 -1.33464562e-09 -6.30432934e-09] [-4.70996905e-09 1.08088141e-26 3.43101956e-09] [ 2.35498452e-09 -4.07895285e-09 3.43101956e-09] [ 2.35498452e-09 4.07895285e-09 3.43101956e-09] [ 4.70996905e-09 -1.08028816e-26 3.43101956e-09] [-2.35498452e-09 4.07895285e-09 3.43101956e-09] [-2.35498452e-09 -4.07895285e-09 3.43101956e-09]] stress = [ 5.21189864e-11 5.21189864e-11 -8.81449362e-11 -4.16258598e-33 -1.53485188e-47 -1.77032066e-26] energy per atom = -3.5092439462678584 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0