element(s): ['H', 'O'] AFLOW prototype label: A2B_tP36_92_3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5377', '1.0609542', '0.39584858', '0.98730823', '0.33930339', '0.19686944', '0.11559022', '0.15477442', '0.28634219', '0.29944526', '0.36090424', '0.1075694', '0.1124648', '0.30762733', '0.2743784'] 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 = [[0.98730823 0.33930339 0.19686944] [0.11559022 0.15477442 0.28634219] [0.29944526 0.36090424 0.1075694 ] [0.39584858 0.39584858 0. ] [0.1124648 0.30762733 0.2743784 ]] spacegroup = 92 cell = [[6.5377, 0, 0], [0, 6.5377, 0], [0, 0, 6.9362]] ========================================= Step Time Energy fmax BFGS: 0 16:07:48 -125.603853 1.088229 BFGS: 1 16:07:50 -125.841925 0.491894 BFGS: 2 16:07:51 -126.012166 0.441802 BFGS: 3 16:07:52 -126.096044 0.368170 BFGS: 4 16:07:53 -126.166733 0.265944 BFGS: 5 16:07:55 -126.190867 0.221772 BFGS: 6 16:07:56 -126.221396 0.254995 BFGS: 7 16:07:57 -126.258059 0.284174 BFGS: 8 16:07:58 -126.316388 0.384237 BFGS: 9 16:08:00 -126.387076 0.356253 BFGS: 10 16:08:01 -126.446889 0.300724 BFGS: 11 16:08:02 -126.489501 0.267551 BFGS: 12 16:08:03 -126.519791 0.250596 BFGS: 13 16:08:04 -126.543537 0.250636 BFGS: 14 16:08:05 -126.565611 0.261451 BFGS: 15 16:08:07 -126.589700 0.276899 BFGS: 16 16:08:08 -126.617485 0.293066 BFGS: 17 16:08:09 -126.651554 0.305819 BFGS: 18 16:08:10 -126.692599 0.313372 BFGS: 19 16:08:11 -126.741401 0.311629 BFGS: 20 16:08:12 -126.798449 0.295324 BFGS: 21 16:08:13 -126.863495 0.261703 BFGS: 22 16:08:14 -126.934438 0.233803 BFGS: 23 16:08:15 -127.005513 0.260152 BFGS: 24 16:08:16 -127.066106 0.319649 BFGS: 25 16:08:17 -127.106681 0.358409 BFGS: 26 16:08:18 -127.138490 0.298874 BFGS: 27 16:08:19 -127.184513 0.174375 BFGS: 28 16:08:21 -127.199801 0.190152 BFGS: 29 16:08:22 -127.213578 0.205519 BFGS: 30 16:08:23 -127.231296 0.213438 BFGS: 31 16:08:24 -127.255428 0.235690 BFGS: 32 16:08:24 -127.286114 0.249954 BFGS: 33 16:08:25 -127.325082 0.270361 BFGS: 34 16:08:26 -127.372610 0.285582 BFGS: 35 16:08:27 -127.427726 0.291666 BFGS: 36 16:08:28 -127.490112 0.279326 BFGS: 37 16:08:29 -127.556433 0.242975 BFGS: 38 16:08:30 -127.610000 0.230905 BFGS: 39 16:08:31 -127.645619 0.368444 BFGS: 40 16:08:32 -127.670172 0.311283 BFGS: 41 16:08:32 -127.696143 0.134260 BFGS: 42 16:08:33 -127.704970 0.126337 BFGS: 43 16:08:34 -127.711270 0.084119 BFGS: 44 16:08:35 -127.715771 0.111707 BFGS: 45 16:08:36 -127.719604 0.083824 BFGS: 46 16:08:36 -127.725491 0.102781 BFGS: 47 16:08:37 -127.735226 0.144393 BFGS: 48 16:08:38 -127.748046 0.176231 BFGS: 49 16:08:39 -127.761341 0.164801 BFGS: 50 16:08:40 -127.769879 0.093252 BFGS: 51 16:08:40 -127.772398 0.040886 BFGS: 52 16:08:41 -127.773725 0.045028 BFGS: 53 16:08:42 -127.774456 0.036864 BFGS: 54 16:08:43 -127.774921 0.035602 BFGS: 55 16:08:44 -127.775698 0.038227 BFGS: 56 16:08:45 -127.777420 0.060116 BFGS: 57 16:08:45 -127.780866 0.077414 BFGS: 58 16:08:46 -127.785238 0.067366 BFGS: 59 16:08:47 -127.789441 0.055254 BFGS: 60 16:08:48 -127.793028 0.044465 BFGS: 61 16:08:49 -127.794608 0.045856 BFGS: 62 16:08:49 -127.795863 0.037084 BFGS: 63 16:08:50 -127.796346 0.019778 BFGS: 64 16:08:51 -127.796543 0.018778 BFGS: 65 16:08:52 -127.796646 0.017985 BFGS: 66 16:08:52 -127.796818 0.021604 BFGS: 67 16:08:53 -127.797213 0.032907 BFGS: 68 16:08:54 -127.798101 0.047724 BFGS: 69 16:08:55 -127.799649 0.055432 BFGS: 70 16:08:56 -127.801374 0.047542 BFGS: 71 16:08:57 -127.802405 0.023113 BFGS: 72 16:08:57 -127.802714 0.017701 BFGS: 73 16:08:58 -127.802997 0.021040 BFGS: 74 16:08:59 -127.803566 0.025417 BFGS: 75 16:09:00 -127.804636 0.029100 BFGS: 76 16:09:01 -127.806156 0.029795 BFGS: 77 16:09:01 -127.807192 0.021224 BFGS: 78 16:09:02 -127.807536 0.013818 BFGS: 79 16:09:03 -127.807607 0.014327 BFGS: 80 16:09:04 -127.807684 0.014514 BFGS: 81 16:09:04 -127.807900 0.015006 BFGS: 82 16:09:05 -127.808481 0.024644 BFGS: 83 16:09:06 -127.810004 0.042501 BFGS: 84 16:09:06 -127.811648 0.052899 BFGS: 85 16:09:07 -127.813468 0.059004 BFGS: 86 16:09:08 -127.815414 0.062622 BFGS: 87 16:09:09 -127.817438 0.064418 BFGS: 88 16:09:09 -127.819492 0.064844 BFGS: 89 16:09:10 -127.821538 0.064173 BFGS: 90 16:09:10 -127.823541 0.062616 BFGS: 91 16:09:11 -127.825469 0.060319 BFGS: 92 16:09:12 -127.827296 0.057391 BFGS: 93 16:09:12 -127.829002 0.053908 BFGS: 94 16:09:13 -127.830566 0.049928 BFGS: 95 16:09:14 -127.831971 0.045495 BFGS: 96 16:09:15 -127.833203 0.040660 BFGS: 97 16:09:15 -127.834249 0.035493 BFGS: 98 16:09:16 -127.835097 0.030141 BFGS: 99 16:09:17 -127.835742 0.024944 BFGS: 100 16:09:17 -127.836184 0.020817 BFGS: 101 16:09:18 -127.836461 0.019905 BFGS: 102 16:09:19 -127.836639 0.021146 BFGS: 103 16:09:19 -127.837429 0.030697 BFGS: 104 16:09:20 -127.838609 0.049339 BFGS: 105 16:09:21 -127.840065 0.050859 BFGS: 106 16:09:21 -127.842198 0.094670 BFGS: 107 16:09:22 -127.843829 0.074255 BFGS: 108 16:09:23 -127.845937 0.074252 BFGS: 109 16:09:23 -127.847936 0.058605 BFGS: 110 16:09:24 -127.849477 0.038694 BFGS: 111 16:09:25 -127.850213 0.014898 BFGS: 112 16:09:25 -127.850365 0.012771 BFGS: 113 16:09:26 -127.850401 0.012888 BFGS: 114 16:09:27 -127.850419 0.012968 BFGS: 115 16:09:27 -127.850441 0.012621 BFGS: 116 16:09:28 -127.850476 0.012548 BFGS: 117 16:09:29 -127.850511 0.012368 BFGS: 118 16:09:29 -127.850545 0.012462 BFGS: 119 16:09:30 -127.850595 0.012533 BFGS: 120 16:09:30 -127.850701 0.012703 BFGS: 121 16:09:31 -127.850953 0.012887 BFGS: 122 16:09:31 -127.851582 0.013099 BFGS: 123 16:09:32 -127.852394 0.015138 BFGS: 124 16:09:32 -127.853236 0.017281 BFGS: 125 16:09:33 -127.854098 0.018783 BFGS: 126 16:09:33 -127.854980 0.019895 BFGS: 127 16:09:34 -127.855875 0.020748 BFGS: 128 16:09:34 -127.856780 0.021409 BFGS: 129 16:09:35 -127.857692 0.021924 BFGS: 130 16:09:35 -127.858608 0.022322 BFGS: 131 16:09:36 -127.859527 0.022623 BFGS: 132 16:09:36 -127.860447 0.022845 BFGS: 133 16:09:37 -127.861365 0.023000 BFGS: 134 16:09:37 -127.862282 0.023097 BFGS: 135 16:09:38 -127.863195 0.023147 BFGS: 136 16:09:38 -127.864103 0.023157 BFGS: 137 16:09:39 -127.865007 0.023132 BFGS: 138 16:09:39 -127.865905 0.023079 BFGS: 139 16:09:39 -127.866796 0.023001 BFGS: 140 16:09:40 -127.867681 0.022903 BFGS: 141 16:09:40 -127.868558 0.022788 BFGS: 142 16:09:41 -127.869427 0.022659 BFGS: 143 16:09:41 -127.870288 0.022518 BFGS: 144 16:09:41 -127.871142 0.022367 BFGS: 145 16:09:42 -127.871987 0.022208 BFGS: 146 16:09:42 -127.872824 0.022043 BFGS: 147 16:09:43 -127.873653 0.021871 BFGS: 148 16:09:43 -127.874473 0.021695 BFGS: 149 16:09:43 -127.875284 0.021515 BFGS: 150 16:09:44 -127.876087 0.021331 BFGS: 151 16:09:44 -127.876881 0.021145 BFGS: 152 16:09:45 -127.877666 0.020957 BFGS: 153 16:09:45 -127.878443 0.020766 BFGS: 154 16:09:46 -127.879211 0.020574 BFGS: 155 16:09:46 -127.879969 0.020380 BFGS: 156 16:09:47 -127.880720 0.020185 BFGS: 157 16:09:47 -127.881461 0.019988 BFGS: 158 16:09:47 -127.882194 0.019791 BFGS: 159 16:09:48 -127.882918 0.019592 BFGS: 160 16:09:48 -127.883633 0.019391 BFGS: 161 16:09:48 -127.884339 0.019190 BFGS: 162 16:09:49 -127.885037 0.018987 BFGS: 163 16:09:49 -127.885726 0.018783 BFGS: 164 16:09:50 -127.886405 0.018578 BFGS: 165 16:09:50 -127.887088 0.018483 BFGS: 166 16:09:50 -127.887741 0.018206 BFGS: 167 16:09:51 -127.888395 0.017966 BFGS: 168 16:09:51 -127.889036 0.017740 BFGS: 169 16:09:52 -127.889670 0.017521 BFGS: 170 16:09:52 -127.890294 0.017305 BFGS: 171 16:09:52 -127.890909 0.017092 BFGS: 172 16:09:53 -127.891516 0.016879 BFGS: 173 16:09:53 -127.892113 0.016666 BFGS: 174 16:09:54 -127.892701 0.016453 BFGS: 175 16:09:54 -127.893281 0.016239 BFGS: 176 16:09:55 -127.893851 0.016024 BFGS: 177 16:09:55 -127.894412 0.015808 BFGS: 178 16:09:56 -127.894965 0.015591 BFGS: 179 16:09:56 -127.895508 0.015373 BFGS: 180 16:09:56 -127.896043 0.015153 BFGS: 181 16:09:57 -127.896568 0.014932 BFGS: 182 16:09:57 -127.897084 0.014709 BFGS: 183 16:09:58 -127.897592 0.014484 BFGS: 184 16:09:58 -127.898090 0.014257 BFGS: 185 16:09:59 -127.898579 0.014027 BFGS: 186 16:09:59 -127.899059 0.013794 BFGS: 187 16:10:00 -127.899530 0.013558 BFGS: 188 16:10:00 -127.899992 0.013319 BFGS: 189 16:10:00 -127.900444 0.013075 BFGS: 190 16:10:01 -127.900887 0.012827 BFGS: 191 16:10:01 -127.901319 0.012575 BFGS: 192 16:10:02 -127.901743 0.012318 BFGS: 193 16:10:02 -127.902156 0.012055 BFGS: 194 16:10:03 -127.902558 0.011786 BFGS: 195 16:10:03 -127.902951 0.011511 BFGS: 196 16:10:04 -127.903333 0.011230 BFGS: 197 16:10:04 -127.903704 0.010942 BFGS: 198 16:10:05 -127.904064 0.010646 BFGS: 199 16:10:05 -127.904413 0.010342 BFGS: 200 16:10:05 -127.904750 0.010030 BFGS: 201 16:10:06 -127.905075 0.009709 BFGS: 202 16:10:06 -127.905388 0.009379 BFGS: 203 16:10:07 -127.905688 0.009041 BFGS: 204 16:10:07 -127.905976 0.008692 BFGS: 205 16:10:07 -127.906250 0.008333 BFGS: 206 16:10:08 -127.906511 0.007965 BFGS: 207 16:10:08 -127.906757 0.007585 BFGS: 208 16:10:09 -127.906991 0.007206 BFGS: 209 16:10:09 -127.907209 0.006784 BFGS: 210 16:10:09 -127.907414 0.006397 BFGS: 211 16:10:10 -127.907602 0.005917 BFGS: 212 16:10:10 -127.907778 0.005563 BFGS: 213 16:10:11 -127.907932 0.004970 BFGS: 214 16:10:11 -127.908079 0.004729 BFGS: 215 16:10:11 -127.908198 0.003920 BFGS: 216 16:10:12 -127.908314 0.003867 BFGS: 217 16:10:12 -127.908398 0.002914 BFGS: 218 16:10:13 -127.908477 0.002750 BFGS: 219 16:10:13 -127.908528 0.001903 BFGS: 220 16:10:13 -127.908567 0.001518 BFGS: 221 16:10:14 -127.908582 0.000659 BFGS: 222 16:10:14 -127.908582 0.000859 BFGS: 223 16:10:15 -127.908582 0.000301 BFGS: 224 16:10:15 -127.908582 0.000067 BFGS: 225 16:10:16 -127.908583 0.000164 BFGS: 226 16:10:16 -127.908582 0.000070 BFGS: 227 16:10:17 -127.908582 0.000028 BFGS: 228 16:10:17 -127.908582 0.000012 BFGS: 229 16:10:17 -127.908582 0.000006 BFGS: 230 16:10:18 -127.908582 0.000002 BFGS: 231 16:10:18 -127.908582 0.000002 BFGS: 232 16:10:19 -127.908582 0.000000 BFGS: 233 16:10:19 -127.908582 0.000000 BFGS: 234 16:10:19 -127.908582 0.000000 BFGS: 235 16:10:20 -127.908582 0.000000 BFGS: 236 16:10:20 -127.908582 0.000000 BFGS: 237 16:10:20 -127.908582 0.000000 Minimization converged after 237 steps. Maximum force component: 6.842975379386727e-09 eV/Angstrom Maximum stress component: 9.460286198611402e-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 = [[9.82998778e-01 3.14216891e-01 2.48476926e-01] [1.70012216e-02 6.85783109e-01 7.48476926e-01] [1.85783109e-01 4.82998778e-01 4.98476926e-01] [8.14216891e-01 5.17001222e-01 9.98476926e-01] [5.17001222e-01 8.14216891e-01 1.52307439e-03] [4.82998778e-01 1.85783109e-01 5.01523074e-01] [3.14216891e-01 9.82998778e-01 7.51523074e-01] [6.85783109e-01 1.70012216e-02 2.51523074e-01] [1.02710650e-01 1.53963440e-01 3.11133333e-01] [8.97289350e-01 8.46036560e-01 8.11133333e-01] [3.46036560e-01 6.02710650e-01 5.61133333e-01] [6.53963440e-01 3.97289350e-01 6.11333326e-02] [3.97289350e-01 6.53963440e-01 9.38866667e-01] [6.02710650e-01 3.46036560e-01 4.38866667e-01] [1.53963440e-01 1.02710650e-01 6.88866667e-01] [8.46036560e-01 8.97289350e-01 1.88866667e-01] [3.00787169e-01 3.58578859e-01 1.09274466e-01] [6.99212831e-01 6.41421141e-01 6.09274466e-01] [1.41421141e-01 8.00787169e-01 3.59274466e-01] [8.58578859e-01 1.99212831e-01 8.59274466e-01] [1.99212831e-01 8.58578859e-01 1.40725534e-01] [8.00787169e-01 1.41421141e-01 6.40725534e-01] [3.58578859e-01 3.00787169e-01 8.90725534e-01] [6.41421141e-01 6.99212831e-01 3.90725534e-01] [3.81685939e-01 3.81685939e-01 1.01038999e-31] [6.18314061e-01 6.18314061e-01 5.00000000e-01] [1.18314061e-01 8.81685939e-01 2.50000000e-01] [8.81685939e-01 1.18314061e-01 7.50000000e-01] [9.31363982e-02 2.79950383e-01 3.08340529e-01] [9.06863602e-01 7.20049617e-01 8.08340529e-01] [2.20049617e-01 5.93136398e-01 5.58340529e-01] [7.79950383e-01 4.06863602e-01 5.83405289e-02] [4.06863602e-01 7.79950383e-01 9.41659471e-01] [5.93136398e-01 2.20049617e-01 4.41659471e-01] [2.79950383e-01 9.31363982e-02 6.91659471e-01] [7.20049617e-01 9.06863602e-01 1.91659471e-01]] cellpar = Cell([[7.663986080880481, 1.687924829739493e-36, 4.280578778713185e-38], [-7.082044483418204e-36, 7.663986080880481, 1.7935687073427118e-18], [-2.243462752159181e-37, 2.215182499152766e-18, 6.621879339619334]]) forces = [[-7.83541054e-10 3.64589747e-10 -3.85598463e-10] [ 7.83541054e-10 -3.64589747e-10 -3.85598463e-10] [-3.64589747e-10 -7.83541054e-10 -3.85598463e-10] [ 3.64589747e-10 7.83541054e-10 -3.85598463e-10] [ 7.83541054e-10 3.64589747e-10 3.85598463e-10] [-7.83541054e-10 -3.64589747e-10 3.85598463e-10] [ 3.64589747e-10 -7.83541054e-10 3.85598463e-10] [-3.64589747e-10 7.83541054e-10 3.85598463e-10] [-4.83539644e-10 1.47683101e-09 7.60248372e-10] [ 4.83539644e-10 -1.47683101e-09 7.60248372e-10] [-1.47683101e-09 -4.83539644e-10 7.60248372e-10] [ 1.47683101e-09 4.83539644e-10 7.60248372e-10] [ 4.83539644e-10 1.47683101e-09 -7.60248372e-10] [-4.83539644e-10 -1.47683101e-09 -7.60248372e-10] [ 1.47683101e-09 -4.83539644e-10 -7.60248372e-10] [-1.47683101e-09 4.83539644e-10 -7.60248372e-10] [-3.52741657e-09 -6.04664245e-10 6.84297538e-09] [ 3.52741657e-09 6.04664245e-10 6.84297538e-09] [ 6.04664245e-10 -3.52741657e-09 6.84297538e-09] [-6.04664245e-10 3.52741657e-09 6.84297538e-09] [ 3.52741657e-09 -6.04664245e-10 -6.84297538e-09] [-3.52741657e-09 6.04664245e-10 -6.84297538e-09] [-6.04664245e-10 -3.52741657e-09 -6.84297538e-09] [ 6.04664245e-10 3.52741657e-09 -6.84297538e-09] [ 4.12353098e-09 4.12353098e-09 9.65011686e-28] [-4.12353098e-09 -4.12353098e-09 -9.65011686e-28] [-4.12353098e-09 4.12353098e-09 9.66317621e-28] [ 4.12353098e-09 -4.12353098e-09 -9.63705750e-28] [-1.88323049e-10 -1.05282298e-10 6.99878425e-10] [ 1.88323049e-10 1.05282298e-10 6.99878425e-10] [ 1.05282298e-10 -1.88323049e-10 6.99878425e-10] [-1.05282298e-10 1.88323049e-10 6.99878425e-10] [ 1.88323049e-10 -1.05282298e-10 -6.99878425e-10] [-1.88323049e-10 1.05282298e-10 -6.99878425e-10] [-1.05282298e-10 -1.88323049e-10 -6.99878425e-10] [ 1.05282298e-10 1.88323049e-10 -6.99878425e-10]] stress = [-4.01731723e-11 -4.01731723e-11 -9.46028620e-11 9.49241561e-28 -7.77202999e-33 5.99631859e-50] energy per atom = -3.517322306907254 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0