element(s): ['C', 'H', 'O'] AFLOW prototype label: A2BC2_mP20_11_4e_2e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2174', '0.91419243', '0.99874546', '90.0979', '0.097038926', '0.79652128', '0.30541244', '0.89531951', '0.41068245', '0.68483054', '0.19379718', '0.58089939', '0.77801289', '0.7614316', '0.26739185', '0.21538768', '0.90580805', '0.87706109', '0.38326238', '0.087910201', '0.59923792', '0.61577829', '0.1218019', '0.39309693'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.90296107 0.25 0.20347872] [0.69458756 0.25 0.10468049] [0.58931755 0.25 0.31516946] [0.80620282 0.25 0.41910061] [0.22198711 0.25 0.2385684 ] [0.73260815 0.25 0.78461232] [0.09419195 0.25 0.12293891] [0.61673762 0.25 0.9120898 ] [0.40076208 0.25 0.38422171] [0.8781981 0.25 0.60690307]] spacegroup = 11 cell = [[6.2174, 0, 0], [0, 5.6839, 0], [-0.010610197633311, 0, 6.2095909352957]] ========================================= Step Time Energy fmax BFGS: 0 16:01:04 -91.675517 36.4013 BFGS: 1 16:01:04 -105.601052 12.3515 BFGS: 2 16:01:04 -110.308809 10.6667 BFGS: 3 16:01:04 -108.818919 9.9369 BFGS: 4 16:01:04 -110.542577 7.3408 BFGS: 5 16:01:04 -110.127079 11.5487 BFGS: 6 16:01:04 -111.805700 9.0551 BFGS: 7 16:01:04 -108.814056 14.6522 BFGS: 8 16:01:04 -110.364918 13.6165 BFGS: 9 16:01:04 -109.951952 14.4137 BFGS: 10 16:01:04 -111.886500 9.2548 BFGS: 11 16:01:04 -110.143731 10.8423 BFGS: 12 16:01:04 -112.069375 7.2625 BFGS: 13 16:01:05 -109.405687 12.5378 BFGS: 14 16:01:05 -111.525279 10.8294 BFGS: 15 16:01:05 -109.551660 11.8840 BFGS: 16 16:01:05 -111.596120 9.7393 BFGS: 17 16:01:05 -109.372880 12.5308 BFGS: 18 16:01:05 -111.654498 10.2821 BFGS: 19 16:01:05 -109.552045 11.0666 BFGS: 20 16:01:05 -111.590795 9.7572 BFGS: 21 16:01:05 -109.423860 12.1223 BFGS: 22 16:01:05 -111.673260 10.0680 BFGS: 23 16:01:05 -109.698428 10.5358 BFGS: 24 16:01:05 -111.662735 9.9520 BFGS: 25 16:01:05 -108.747252 13.5070 BFGS: 26 16:01:05 -111.361329 10.0001 BFGS: 27 16:01:05 -109.577144 11.2106 BFGS: 28 16:01:05 -111.804846 10.4887 BFGS: 29 16:01:05 -108.624373 12.9339 BFGS: 30 16:01:05 -111.181552 9.9860 BFGS: 31 16:01:05 -109.424836 11.5110 BFGS: 32 16:01:05 -111.817410 10.6708 BFGS: 33 16:01:05 -108.375014 12.1212 BFGS: 34 16:01:05 -111.056482 9.8504 BFGS: 35 16:01:05 -109.184505 11.6139 BFGS: 36 16:01:05 -111.735394 10.4103 BFGS: 37 16:01:05 -109.157963 13.1310 BFGS: 38 16:01:05 -111.541414 10.1570 BFGS: 39 16:01:05 -109.792878 12.0100 BFGS: 40 16:01:05 -112.066573 10.8923 BFGS: 41 16:01:05 -109.020736 12.1035 BFGS: 42 16:01:05 -111.276075 9.9448 BFGS: 43 16:01:06 -110.194899 11.2657 BFGS: 44 16:01:06 -112.377654 9.7016 BFGS: 45 16:01:06 -108.988207 12.0750 BFGS: 46 16:01:06 -111.229769 9.9206 BFGS: 47 16:01:06 -110.556286 11.2160 BFGS: 48 16:01:06 -112.516997 5.2620 BFGS: 49 16:01:06 -111.255588 11.8179 BFGS: 50 16:01:06 -112.373011 6.7192 BFGS: 51 16:01:06 -110.620179 11.0611 BFGS: 52 16:01:06 -112.201061 11.6323 BFGS: 53 16:01:06 -109.478157 13.7702 BFGS: 54 16:01:06 -111.632929 10.3811 BFGS: 55 16:01:06 -110.058596 12.9235 BFGS: 56 16:01:06 -112.303949 11.1479 BFGS: 57 16:01:06 -109.176127 12.5639 BFGS: 58 16:01:06 -111.417039 10.5990 BFGS: 59 16:01:06 -110.173144 12.4544 BFGS: 60 16:01:06 -112.399862 9.7818 BFGS: 61 16:01:06 -109.098963 12.2479 BFGS: 62 16:01:06 -111.376505 10.4070 BFGS: 63 16:01:06 -110.300375 12.1295 BFGS: 64 16:01:06 -112.454366 8.4669 BFGS: 65 16:01:06 -109.156245 11.9958 BFGS: 66 16:01:06 -111.443128 10.1865 BFGS: 67 16:01:06 -110.331578 11.9665 BFGS: 68 16:01:06 -112.441528 8.9181 BFGS: 69 16:01:06 -109.307030 11.8012 BFGS: 70 16:01:07 -111.441508 10.1016 BFGS: 71 16:01:07 -110.398771 11.8145 BFGS: 72 16:01:07 -112.473520 8.2021 BFGS: 73 16:01:07 -109.262800 11.8060 BFGS: 74 16:01:07 -111.488852 10.0226 BFGS: 75 16:01:07 -110.445691 11.7152 BFGS: 76 16:01:07 -112.479465 8.1686 BFGS: 77 16:01:07 -109.660764 11.4698 BFGS: 78 16:01:07 -111.637348 9.9118 BFGS: 79 16:01:07 -110.405670 11.8104 BFGS: 80 16:01:07 -112.413313 10.0124 BFGS: 81 16:01:07 -109.669449 11.5254 BFGS: 82 16:01:07 -111.525909 9.9351 BFGS: 83 16:01:07 -110.726932 11.4636 BFGS: 84 16:01:08 -112.558871 5.3554 BFGS: 85 16:01:08 -111.527824 10.1210 BFGS: 86 16:01:08 -112.430325 7.2863 BFGS: 87 16:01:08 -109.921623 12.9609 BFGS: 88 16:01:08 -111.907741 11.2360 BFGS: 89 16:01:08 -110.133002 11.1525 BFGS: 90 16:01:08 -111.853663 9.5077 BFGS: 91 16:01:08 -110.394491 11.7601 BFGS: 92 16:01:08 -112.299031 11.3512 BFGS: 93 16:01:08 -109.848883 11.9361 BFGS: 94 16:01:08 -111.566449 9.9314 BFGS: 95 16:01:09 -110.744828 11.5711 BFGS: 96 16:01:09 -112.555522 6.4054 BFGS: 97 16:01:09 -110.617640 11.0320 BFGS: 98 16:01:09 -112.097366 9.2064 BFGS: 99 16:01:09 -110.411248 11.7611 BFGS: 100 16:01:09 -112.174514 11.6006 BFGS: 101 16:01:09 -110.250479 11.5901 BFGS: 102 16:01:09 -111.781416 9.7363 BFGS: 103 16:01:09 -110.749885 11.3961 BFGS: 104 16:01:09 -112.474289 9.1842 BFGS: 105 16:01:09 -110.210495 11.5196 BFGS: 106 16:01:09 -111.768533 9.7962 BFGS: 107 16:01:09 -110.924041 11.3080 BFGS: 108 16:01:09 -112.538675 7.5302 BFGS: 109 16:01:09 -110.373795 11.3195 BFGS: 110 16:01:09 -111.926374 9.5963 BFGS: 111 16:01:09 -110.897471 11.3000 BFGS: 112 16:01:09 -112.462743 9.5477 BFGS: 113 16:01:09 -110.545683 10.9512 BFGS: 114 16:01:09 -111.867209 9.6086 BFGS: 115 16:01:09 -111.070340 11.1759 BFGS: 116 16:01:10 -112.551670 7.2529 BFGS: 117 16:01:10 -110.636268 10.7655 BFGS: 118 16:01:10 -112.020799 9.3699 BFGS: 119 16:01:10 -110.994563 11.1332 BFGS: 120 16:01:10 -112.458165 9.6700 BFGS: 121 16:01:10 -110.766716 10.4565 BFGS: 122 16:01:10 -111.947753 9.4120 BFGS: 123 16:01:10 -111.175555 11.0217 BFGS: 124 16:01:10 -112.558253 7.2065 BFGS: 125 16:01:10 -110.820020 10.2635 BFGS: 126 16:01:10 -112.078866 9.1727 BFGS: 127 16:01:10 -111.132789 10.9144 BFGS: 128 16:01:10 -112.487589 9.2270 BFGS: 129 16:01:10 -110.921104 10.0324 BFGS: 130 16:01:10 -112.024759 9.2192 BFGS: 131 16:01:10 -111.367426 11.0510 BFGS: 132 16:01:10 -112.595545 5.7050 BFGS: 133 16:01:10 -111.400204 9.7056 BFGS: 134 16:01:10 -112.383219 7.7296 BFGS: 135 16:01:10 -111.039743 11.8348 BFGS: 136 16:01:10 -112.397868 10.4347 BFGS: 137 16:01:10 -111.269784 10.3822 BFGS: 138 16:01:10 -112.264875 8.8357 BFGS: 139 16:01:11 -111.269421 12.1674 BFGS: 140 16:01:11 -112.536494 7.2488 BFGS: 141 16:01:11 -111.231653 10.1866 BFGS: 142 16:01:11 -112.302562 8.3536 BFGS: 143 16:01:11 -111.125846 12.3219 BFGS: 144 16:01:11 -112.498784 8.6431 BFGS: 145 16:01:11 -111.197414 10.1685 BFGS: 146 16:01:11 -112.265353 8.6564 BFGS: 147 16:01:11 -111.067246 12.1491 BFGS: 148 16:01:11 -112.490029 8.8782 BFGS: 149 16:01:11 -111.048060 9.6857 BFGS: 150 16:01:11 -112.175328 8.7488 BFGS: 151 16:01:11 -111.017857 11.7178 BFGS: 152 16:01:11 -112.482584 9.1301 BFGS: 153 16:01:11 -110.842122 9.3538 BFGS: 154 16:01:11 -112.056784 8.9326 BFGS: 155 16:01:11 -111.011191 10.6525 BFGS: 156 16:01:11 -112.472728 9.5429 BFGS: 157 16:01:11 -110.618180 9.3041 BFGS: 158 16:01:12 -111.894591 8.6357 BFGS: 159 16:01:12 -111.399030 10.8405 BFGS: 160 16:01:12 -112.636233 2.3220 BFGS: 161 16:01:12 -112.607154 3.8594 BFGS: 162 16:01:12 -112.664653 0.9703 BFGS: 163 16:01:12 -112.660556 2.1853 BFGS: 164 16:01:12 -112.670393 0.3165 BFGS: 165 16:01:12 -112.673358 0.3190 BFGS: 166 16:01:12 -112.678917 0.8006 BFGS: 167 16:01:12 -112.682619 0.6163 BFGS: 168 16:01:12 -112.686300 0.2296 BFGS: 169 16:01:12 -112.691677 0.4948 BFGS: 170 16:01:12 -112.699543 0.7719 BFGS: 171 16:01:12 -112.707690 0.9695 BFGS: 172 16:01:12 -112.716885 1.0900 BFGS: 173 16:01:12 -112.725189 1.1308 BFGS: 174 16:01:13 -112.733263 1.1222 BFGS: 175 16:01:13 -112.740968 1.1027 BFGS: 176 16:01:13 -112.748203 1.0404 BFGS: 177 16:01:13 -112.754899 0.9372 BFGS: 178 16:01:13 -112.761004 0.7959 BFGS: 179 16:01:13 -112.766596 0.7280 BFGS: 180 16:01:13 -112.771730 0.7283 BFGS: 181 16:01:13 -112.776654 0.8993 BFGS: 182 16:01:13 -112.781824 1.0431 BFGS: 183 16:01:13 -112.787441 1.1478 BFGS: 184 16:01:13 -112.794017 1.2056 BFGS: 185 16:01:13 -112.800301 1.2214 BFGS: 186 16:01:13 -112.807040 1.1982 BFGS: 187 16:01:14 -112.813844 1.1435 BFGS: 188 16:01:14 -112.820758 1.0600 BFGS: 189 16:01:14 -112.828986 0.9800 BFGS: 190 16:01:14 -112.835636 0.9889 BFGS: 191 16:01:14 -112.842221 0.9826 BFGS: 192 16:01:14 -112.849188 0.9724 BFGS: 193 16:01:15 -112.855098 0.9532 BFGS: 194 16:01:15 -112.861037 0.9299 BFGS: 195 16:01:15 -112.866025 0.9001 BFGS: 196 16:01:15 -112.870449 0.8659 BFGS: 197 16:01:15 -112.875007 0.8226 BFGS: 198 16:01:15 -112.878532 0.7744 BFGS: 199 16:01:16 -112.881630 0.7106 BFGS: 200 16:01:16 -112.884318 0.6410 BFGS: 201 16:01:16 -112.886648 0.6222 BFGS: 202 16:01:16 -112.888711 0.6968 BFGS: 203 16:01:16 -112.890760 0.7668 BFGS: 204 16:01:16 -112.893261 0.7874 BFGS: 205 16:01:16 -112.897337 0.8274 BFGS: 206 16:01:16 -112.903209 0.7396 BFGS: 207 16:01:16 -112.910128 0.6997 BFGS: 208 16:01:16 -112.916637 0.5987 BFGS: 209 16:01:17 -112.924118 0.4577 BFGS: 210 16:01:17 -112.933611 0.5957 BFGS: 211 16:01:17 -112.940985 0.6852 BFGS: 212 16:01:17 -112.946245 0.7059 BFGS: 213 16:01:17 -112.950596 0.6960 BFGS: 214 16:01:17 -112.954347 0.6749 BFGS: 215 16:01:17 -112.957602 0.6472 BFGS: 216 16:01:17 -112.962845 0.6143 BFGS: 217 16:01:17 -112.965112 0.5894 BFGS: 218 16:01:17 -112.966917 0.5623 BFGS: 219 16:01:17 -112.968373 0.5442 BFGS: 220 16:01:17 -112.969530 0.5491 BFGS: 221 16:01:18 -112.970954 0.5865 BFGS: 222 16:01:18 -112.973313 0.6794 BFGS: 223 16:01:18 -112.975412 0.7648 BFGS: 224 16:01:18 -112.977263 0.7894 BFGS: 225 16:01:18 -112.978911 0.7444 BFGS: 226 16:01:18 -112.980609 0.6503 BFGS: 227 16:01:18 -112.981989 0.5349 BFGS: 228 16:01:18 -112.982757 0.4546 BFGS: 229 16:01:18 -112.983187 0.4293 BFGS: 230 16:01:18 -112.983597 0.4321 BFGS: 231 16:01:18 -112.984188 0.4579 BFGS: 232 16:01:18 -112.984982 0.5059 BFGS: 233 16:01:18 -112.985981 0.5693 BFGS: 234 16:01:18 -112.987164 0.6298 BFGS: 235 16:01:18 -112.988623 0.6654 BFGS: 236 16:01:18 -112.990481 0.6497 BFGS: 237 16:01:18 -112.992628 0.5504 BFGS: 238 16:01:18 -112.994416 0.3601 BFGS: 239 16:01:18 -112.995370 0.1883 BFGS: 240 16:01:18 -112.995694 0.1383 BFGS: 241 16:01:18 -112.995778 0.1262 BFGS: 242 16:01:19 -112.995812 0.1239 BFGS: 243 16:01:19 -112.995839 0.1091 BFGS: 244 16:01:19 -112.995869 0.1012 BFGS: 245 16:01:19 -112.995920 0.1245 BFGS: 246 16:01:19 -112.996025 0.1581 BFGS: 247 16:01:19 -112.996266 0.1943 BFGS: 248 16:01:19 -112.996814 0.2483 BFGS: 249 16:01:19 -112.997962 0.3019 BFGS: 250 16:01:19 -112.999467 0.4005 BFGS: 251 16:01:19 -113.001056 0.4449 BFGS: 252 16:01:19 -113.002614 0.4157 BFGS: 253 16:01:19 -113.003892 0.3043 BFGS: 254 16:01:20 -113.004428 0.0943 BFGS: 255 16:01:20 -113.004472 0.0245 BFGS: 256 16:01:21 -113.004480 0.0246 BFGS: 257 16:01:21 -113.004480 0.0245 BFGS: 258 16:01:21 -113.004480 0.0223 BFGS: 259 16:01:21 -113.004481 0.0233 BFGS: 260 16:01:21 -113.004482 0.0247 BFGS: 261 16:01:22 -113.004486 0.0325 BFGS: 262 16:01:22 -113.004489 0.0425 BFGS: 263 16:01:22 -113.004504 0.0384 BFGS: 264 16:01:22 -113.004631 0.0520 BFGS: 265 16:01:23 -113.004690 0.0589 BFGS: 266 16:01:23 -113.004749 0.0346 BFGS: 267 16:01:23 -113.004763 0.0187 BFGS: 268 16:01:23 -113.004763 0.0107 BFGS: 269 16:01:23 -113.004758 0.0194 BFGS: 270 16:01:23 -113.004762 0.0127 BFGS: 271 16:01:23 -113.004763 0.0113 BFGS: 272 16:01:24 -113.004763 0.0101 BFGS: 273 16:01:24 -113.004763 0.0099 BFGS: 274 16:01:24 -113.004763 0.0096 BFGS: 275 16:01:24 -113.004763 0.0096 BFGS: 276 16:01:25 -113.004764 0.0102 BFGS: 277 16:01:25 -113.004764 0.0111 BFGS: 278 16:01:25 -113.004765 0.0123 BFGS: 279 16:01:25 -113.004765 0.0134 BFGS: 280 16:01:25 -113.004766 0.0133 BFGS: 281 16:01:26 -113.004766 0.0109 BFGS: 282 16:01:26 -113.004765 0.0081 BFGS: 283 16:01:26 -113.004765 0.0077 BFGS: 284 16:01:26 -113.004765 0.0077 BFGS: 285 16:01:26 -113.004765 0.0078 BFGS: 286 16:01:27 -113.004765 0.0080 BFGS: 287 16:01:27 -113.004764 0.0083 BFGS: 288 16:01:27 -113.004764 0.0088 BFGS: 289 16:01:27 -113.004764 0.0092 BFGS: 290 16:01:27 -113.004764 0.0093 BFGS: 291 16:01:28 -113.004765 0.0079 BFGS: 292 16:01:28 -113.004766 0.0047 BFGS: 293 16:01:28 -113.004767 0.0016 BFGS: 294 16:01:28 -113.004767 0.0004 BFGS: 295 16:01:28 -113.004768 0.0000 BFGS: 296 16:01:28 -113.004768 0.0000 BFGS: 297 16:01:29 -113.004768 0.0000 BFGS: 298 16:01:29 -113.004768 0.0000 BFGS: 299 16:01:29 -113.004768 0.0000 BFGS: 300 16:01:29 -113.004768 0.0000 BFGS: 301 16:01:29 -113.004768 0.0000 BFGS: 302 16:01:29 -113.004768 0.0000 BFGS: 303 16:01:30 -113.004768 0.0000 BFGS: 304 16:01:30 -113.004768 0.0000 Minimization converged after 304 steps. Maximum force component: 6.6384372030124016e-09 eV/Angstrom Maximum stress component: 3.745158884638159e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.90615223 0.25 0.18738206] [0.09384777 0.75 0.81261794] [0.68736518 0.25 0.09383762] [0.31263482 0.75 0.90616238] [0.59382151 0.25 0.31262473] [0.40617849 0.75 0.68737527] [0.81260785 0.25 0.40616835] [0.18739215 0.75 0.59383165] [0.24996658 0.25 0.25004881] [0.75003342 0.75 0.74995119] [0.75003408 0.25 0.75002296] [0.24996592 0.75 0.24997704] [0.12494295 0.25 0.11442741] [0.87505705 0.75 0.88557259] [0.61441261 0.25 0.87504661] [0.38558739 0.75 0.12495339] [0.37504302 0.25 0.38561496] [0.62495698 0.75 0.61438504] [0.88560016 0.25 0.62494653] [0.11439984 0.75 0.37505347]] cellpar = Cell([[6.0855185627817105, -3.587368869478947e-18, 0.00808056025933935], [-2.2859818359296624e-18, 4.830071844159111, 3.0551282899596483e-18], [-0.008080545638043052, 2.0789149371950988e-18, 6.085518563676944]]) forces = [[-6.63843720e-09 5.07526458e-27 3.40069072e-09] [ 6.63843720e-09 -5.07532411e-27 -3.40069072e-09] [ 1.65387411e-09 7.75818994e-28 5.13891636e-09] [-1.65387411e-09 -7.75818994e-28 -5.13891636e-09] [ 4.75995257e-09 -3.36823848e-27 -1.64322919e-09] [-4.75995257e-09 3.36817894e-27 1.64322919e-09] [-3.80831856e-09 8.37889609e-29 -6.34585985e-09] [ 3.80831856e-09 -8.38187286e-29 6.34585985e-09] [ 4.24363197e-10 1.02020930e-28 1.03381046e-09] [-4.24363197e-10 -1.02035814e-28 -1.03381046e-09] [-1.08827134e-10 1.44942061e-28 2.36889961e-10] [ 1.08827134e-10 -1.44882526e-28 -2.36889961e-10] [-3.49403881e-10 -1.30861195e-28 -9.88724660e-10] [ 3.49403881e-10 1.30623054e-28 9.88724660e-10] [ 1.48504930e-09 8.42959400e-28 5.04438673e-09] [-1.48504930e-09 -8.42959400e-28 -5.04438673e-09] [ 3.45505912e-09 -2.57192504e-27 -1.56566003e-09] [-3.45505912e-09 2.57192504e-27 1.56566003e-09] [-7.55818444e-10 -9.94000601e-28 -4.22392311e-09] [ 7.55818444e-10 9.94000601e-28 4.22392311e-09]] stress = [ 2.66340820e-10 -5.47443358e-12 3.74515888e-10 -6.41187485e-26 4.27171195e-11 -3.77838113e-27] energy per atom = -5.5641113312387365 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2BC2_mP20_11_4e_2e_4e, while relaxed is A2BC2_tI20_87_h_c_h. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.