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 18:52:04 -125.603853 1.0882 BFGS: 1 18:52:05 -125.841925 0.4919 BFGS: 2 18:52:05 -126.012166 0.4418 BFGS: 3 18:52:05 -126.096044 0.3682 BFGS: 4 18:52:05 -126.166733 0.2659 BFGS: 5 18:52:05 -126.190867 0.2218 BFGS: 6 18:52:05 -126.221396 0.2550 BFGS: 7 18:52:05 -126.258059 0.2842 BFGS: 8 18:52:05 -126.316388 0.3842 BFGS: 9 18:52:05 -126.387076 0.3563 BFGS: 10 18:52:05 -126.446889 0.3007 BFGS: 11 18:52:05 -126.489501 0.2676 BFGS: 12 18:52:05 -126.519791 0.2506 BFGS: 13 18:52:05 -126.543537 0.2506 BFGS: 14 18:52:05 -126.565611 0.2615 BFGS: 15 18:52:05 -126.589700 0.2769 BFGS: 16 18:52:05 -126.617485 0.2931 BFGS: 17 18:52:05 -126.651554 0.3058 BFGS: 18 18:52:05 -126.692599 0.3134 BFGS: 19 18:52:05 -126.741401 0.3116 BFGS: 20 18:52:06 -126.798449 0.2953 BFGS: 21 18:52:06 -126.863495 0.2617 BFGS: 22 18:52:06 -126.934438 0.2338 BFGS: 23 18:52:06 -127.005513 0.2602 BFGS: 24 18:52:06 -127.066106 0.3196 BFGS: 25 18:52:06 -127.106681 0.3584 BFGS: 26 18:52:06 -127.138490 0.2989 BFGS: 27 18:52:06 -127.184513 0.1744 BFGS: 28 18:52:06 -127.199801 0.1902 BFGS: 29 18:52:06 -127.213578 0.2055 BFGS: 30 18:52:06 -127.231296 0.2134 BFGS: 31 18:52:06 -127.255428 0.2357 BFGS: 32 18:52:06 -127.286114 0.2500 BFGS: 33 18:52:06 -127.325082 0.2704 BFGS: 34 18:52:06 -127.372610 0.2856 BFGS: 35 18:52:06 -127.427726 0.2917 BFGS: 36 18:52:06 -127.490112 0.2793 BFGS: 37 18:52:06 -127.556433 0.2430 BFGS: 38 18:52:06 -127.610000 0.2309 BFGS: 39 18:52:06 -127.645619 0.3684 BFGS: 40 18:52:06 -127.670172 0.3113 BFGS: 41 18:52:06 -127.696143 0.1343 BFGS: 42 18:52:07 -127.704970 0.1263 BFGS: 43 18:52:07 -127.711270 0.0841 BFGS: 44 18:52:07 -127.715771 0.1117 BFGS: 45 18:52:07 -127.719604 0.0838 BFGS: 46 18:52:07 -127.725491 0.1028 BFGS: 47 18:52:07 -127.735226 0.1444 BFGS: 48 18:52:07 -127.748046 0.1762 BFGS: 49 18:52:07 -127.761341 0.1648 BFGS: 50 18:52:07 -127.769879 0.0933 BFGS: 51 18:52:07 -127.772398 0.0409 BFGS: 52 18:52:07 -127.773725 0.0450 BFGS: 53 18:52:07 -127.774456 0.0369 BFGS: 54 18:52:07 -127.774921 0.0356 BFGS: 55 18:52:07 -127.775698 0.0382 BFGS: 56 18:52:07 -127.777420 0.0601 BFGS: 57 18:52:07 -127.780866 0.0774 BFGS: 58 18:52:07 -127.785238 0.0674 BFGS: 59 18:52:07 -127.789441 0.0553 BFGS: 60 18:52:07 -127.793028 0.0445 BFGS: 61 18:52:07 -127.794608 0.0459 BFGS: 62 18:52:07 -127.795863 0.0371 BFGS: 63 18:52:07 -127.796346 0.0198 BFGS: 64 18:52:08 -127.796543 0.0188 BFGS: 65 18:52:08 -127.796646 0.0180 BFGS: 66 18:52:08 -127.796818 0.0216 BFGS: 67 18:52:08 -127.797213 0.0329 BFGS: 68 18:52:08 -127.798101 0.0477 BFGS: 69 18:52:08 -127.799649 0.0554 BFGS: 70 18:52:08 -127.801374 0.0475 BFGS: 71 18:52:08 -127.802405 0.0231 BFGS: 72 18:52:08 -127.802714 0.0177 BFGS: 73 18:52:08 -127.802997 0.0210 BFGS: 74 18:52:08 -127.803566 0.0254 BFGS: 75 18:52:08 -127.804636 0.0291 BFGS: 76 18:52:08 -127.806156 0.0298 BFGS: 77 18:52:08 -127.807192 0.0212 BFGS: 78 18:52:08 -127.807536 0.0138 BFGS: 79 18:52:08 -127.807607 0.0143 BFGS: 80 18:52:08 -127.807684 0.0145 BFGS: 81 18:52:08 -127.807900 0.0150 BFGS: 82 18:52:08 -127.808481 0.0246 BFGS: 83 18:52:08 -127.810004 0.0425 BFGS: 84 18:52:08 -127.811648 0.0529 BFGS: 85 18:52:08 -127.813468 0.0590 BFGS: 86 18:52:08 -127.815414 0.0626 BFGS: 87 18:52:09 -127.817438 0.0644 BFGS: 88 18:52:09 -127.819492 0.0648 BFGS: 89 18:52:09 -127.821538 0.0642 BFGS: 90 18:52:09 -127.823541 0.0626 BFGS: 91 18:52:09 -127.825469 0.0603 BFGS: 92 18:52:09 -127.827296 0.0574 BFGS: 93 18:52:09 -127.829002 0.0539 BFGS: 94 18:52:09 -127.830566 0.0499 BFGS: 95 18:52:09 -127.831971 0.0455 BFGS: 96 18:52:09 -127.833203 0.0407 BFGS: 97 18:52:09 -127.834249 0.0355 BFGS: 98 18:52:09 -127.835097 0.0301 BFGS: 99 18:52:09 -127.835742 0.0249 BFGS: 100 18:52:09 -127.836184 0.0208 BFGS: 101 18:52:09 -127.836461 0.0199 BFGS: 102 18:52:09 -127.836639 0.0211 BFGS: 103 18:52:09 -127.837429 0.0307 BFGS: 104 18:52:09 -127.838609 0.0493 BFGS: 105 18:52:09 -127.840065 0.0509 BFGS: 106 18:52:09 -127.842198 0.0947 BFGS: 107 18:52:09 -127.843829 0.0743 BFGS: 108 18:52:09 -127.845937 0.0743 BFGS: 109 18:52:09 -127.847936 0.0586 BFGS: 110 18:52:09 -127.849477 0.0387 BFGS: 111 18:52:09 -127.850213 0.0149 BFGS: 112 18:52:10 -127.850365 0.0128 BFGS: 113 18:52:10 -127.850401 0.0129 BFGS: 114 18:52:10 -127.850419 0.0130 BFGS: 115 18:52:10 -127.850441 0.0126 BFGS: 116 18:52:10 -127.850476 0.0125 BFGS: 117 18:52:10 -127.850511 0.0124 BFGS: 118 18:52:10 -127.850545 0.0125 BFGS: 119 18:52:10 -127.850595 0.0125 BFGS: 120 18:52:10 -127.850701 0.0127 BFGS: 121 18:52:10 -127.850953 0.0129 BFGS: 122 18:52:10 -127.851582 0.0131 BFGS: 123 18:52:10 -127.852394 0.0151 BFGS: 124 18:52:10 -127.853236 0.0173 BFGS: 125 18:52:10 -127.854098 0.0188 BFGS: 126 18:52:10 -127.854980 0.0199 BFGS: 127 18:52:10 -127.855875 0.0207 BFGS: 128 18:52:10 -127.856780 0.0214 BFGS: 129 18:52:10 -127.857692 0.0219 BFGS: 130 18:52:10 -127.858608 0.0223 BFGS: 131 18:52:10 -127.859527 0.0226 BFGS: 132 18:52:10 -127.860447 0.0228 BFGS: 133 18:52:10 -127.861365 0.0230 BFGS: 134 18:52:10 -127.862282 0.0231 BFGS: 135 18:52:10 -127.863195 0.0231 BFGS: 136 18:52:10 -127.864103 0.0232 BFGS: 137 18:52:10 -127.865007 0.0231 BFGS: 138 18:52:11 -127.865905 0.0231 BFGS: 139 18:52:11 -127.866796 0.0230 BFGS: 140 18:52:11 -127.867681 0.0229 BFGS: 141 18:52:11 -127.868558 0.0228 BFGS: 142 18:52:11 -127.869427 0.0227 BFGS: 143 18:52:11 -127.870288 0.0225 BFGS: 144 18:52:11 -127.871142 0.0224 BFGS: 145 18:52:11 -127.871987 0.0222 BFGS: 146 18:52:11 -127.872824 0.0220 BFGS: 147 18:52:11 -127.873653 0.0219 BFGS: 148 18:52:11 -127.874473 0.0217 BFGS: 149 18:52:11 -127.875284 0.0215 BFGS: 150 18:52:11 -127.876087 0.0213 BFGS: 151 18:52:11 -127.876881 0.0211 BFGS: 152 18:52:11 -127.877666 0.0210 BFGS: 153 18:52:11 -127.878443 0.0208 BFGS: 154 18:52:11 -127.879211 0.0206 BFGS: 155 18:52:11 -127.879969 0.0204 BFGS: 156 18:52:11 -127.880720 0.0202 BFGS: 157 18:52:11 -127.881461 0.0200 BFGS: 158 18:52:11 -127.882194 0.0198 BFGS: 159 18:52:11 -127.882918 0.0196 BFGS: 160 18:52:11 -127.883633 0.0194 BFGS: 161 18:52:11 -127.884339 0.0192 BFGS: 162 18:52:11 -127.885037 0.0190 BFGS: 163 18:52:11 -127.885726 0.0188 BFGS: 164 18:52:11 -127.886405 0.0186 BFGS: 165 18:52:11 -127.887088 0.0185 BFGS: 166 18:52:12 -127.887741 0.0182 BFGS: 167 18:52:12 -127.888395 0.0180 BFGS: 168 18:52:12 -127.889036 0.0177 BFGS: 169 18:52:12 -127.889670 0.0175 BFGS: 170 18:52:12 -127.890294 0.0173 BFGS: 171 18:52:12 -127.890909 0.0171 BFGS: 172 18:52:12 -127.891516 0.0169 BFGS: 173 18:52:12 -127.892113 0.0167 BFGS: 174 18:52:12 -127.892701 0.0165 BFGS: 175 18:52:12 -127.893281 0.0162 BFGS: 176 18:52:12 -127.893851 0.0160 BFGS: 177 18:52:12 -127.894412 0.0158 BFGS: 178 18:52:12 -127.894965 0.0156 BFGS: 179 18:52:12 -127.895508 0.0154 BFGS: 180 18:52:12 -127.896043 0.0152 BFGS: 181 18:52:12 -127.896568 0.0149 BFGS: 182 18:52:12 -127.897084 0.0147 BFGS: 183 18:52:12 -127.897592 0.0145 BFGS: 184 18:52:12 -127.898090 0.0143 BFGS: 185 18:52:12 -127.898579 0.0140 BFGS: 186 18:52:12 -127.899059 0.0138 BFGS: 187 18:52:12 -127.899530 0.0136 BFGS: 188 18:52:12 -127.899992 0.0133 BFGS: 189 18:52:12 -127.900444 0.0131 BFGS: 190 18:52:12 -127.900887 0.0128 BFGS: 191 18:52:12 -127.901319 0.0126 BFGS: 192 18:52:12 -127.901743 0.0123 BFGS: 193 18:52:13 -127.902156 0.0121 BFGS: 194 18:52:13 -127.902558 0.0118 BFGS: 195 18:52:13 -127.902951 0.0115 BFGS: 196 18:52:13 -127.903333 0.0112 BFGS: 197 18:52:13 -127.903704 0.0109 BFGS: 198 18:52:13 -127.904064 0.0106 BFGS: 199 18:52:13 -127.904413 0.0103 BFGS: 200 18:52:13 -127.904750 0.0100 BFGS: 201 18:52:13 -127.905075 0.0097 BFGS: 202 18:52:13 -127.905388 0.0094 BFGS: 203 18:52:13 -127.905688 0.0090 BFGS: 204 18:52:13 -127.905976 0.0087 BFGS: 205 18:52:13 -127.906250 0.0083 BFGS: 206 18:52:13 -127.906511 0.0080 BFGS: 207 18:52:13 -127.906757 0.0076 BFGS: 208 18:52:13 -127.906991 0.0072 BFGS: 209 18:52:13 -127.907209 0.0068 BFGS: 210 18:52:13 -127.907414 0.0064 BFGS: 211 18:52:13 -127.907602 0.0059 BFGS: 212 18:52:13 -127.907778 0.0056 BFGS: 213 18:52:13 -127.907932 0.0050 BFGS: 214 18:52:13 -127.908079 0.0047 BFGS: 215 18:52:13 -127.908198 0.0039 BFGS: 216 18:52:13 -127.908314 0.0039 BFGS: 217 18:52:13 -127.908398 0.0029 BFGS: 218 18:52:13 -127.908477 0.0028 BFGS: 219 18:52:13 -127.908528 0.0019 BFGS: 220 18:52:14 -127.908567 0.0015 BFGS: 221 18:52:14 -127.908582 0.0007 BFGS: 222 18:52:14 -127.908582 0.0009 BFGS: 223 18:52:14 -127.908582 0.0003 BFGS: 224 18:52:14 -127.908582 0.0001 BFGS: 225 18:52:14 -127.908583 0.0002 BFGS: 226 18:52:14 -127.908582 0.0001 BFGS: 227 18:52:14 -127.908582 0.0000 BFGS: 228 18:52:14 -127.908582 0.0000 BFGS: 229 18:52:14 -127.908582 0.0000 BFGS: 230 18:52:14 -127.908582 0.0000 BFGS: 231 18:52:14 -127.908582 0.0000 BFGS: 232 18:52:14 -127.908582 0.0000 BFGS: 233 18:52:14 -127.908582 0.0000 BFGS: 234 18:52:14 -127.908582 0.0000 BFGS: 235 18:52:14 -127.908582 0.0000 BFGS: 236 18:52:14 -127.908582 0.0000 BFGS: 237 18:52:14 -127.908582 0.0000 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