element(s): ['C', 'H', 'O', 'P'] AFLOW prototype label: A4B12C3D2_mC84_15_2f_6f_ef_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3128', '1.0750289', '1.5509455', '110.1774', '0.52697122', '0.2901235', '0.9616213', '0.045194603', '0.69019916', '0.66725447', '0.18312975', '0.22686969', '0.87619178', '0.078959874', '0.19526501', '0.011141347', '0.9711559', '0.3941435', '0.91111836', '0.023033215', '0.58778049', '0.70995715', '0.1101416', '0.64359187', '0.56992904', '0.21643736', '0.73253834', '0.75412697', '0.24672233', '0.95185716', '0.73782623', '0.10200724', '0.36715425', '0.11313986', '0.14109676'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'P'] representative atom coordinates = [[0.2901235 0.9616213 0.0451946 ] [0.69019916 0.66725447 0.18312975] [0.22686969 0.87619178 0.07895987] [0.19526501 0.01114135 0.9711559 ] [0.3941435 0.91111836 0.02303321] [0.58778049 0.70995715 0.1101416 ] [0.14359187 0.06992904 0.21643736] [0.73253834 0.75412697 0.24672233] [0. 0.52697122 0.25 ] [0.45185716 0.23782623 0.10200724] [0.36715425 0.11313986 0.14109676]] spacegroup = 15 cell = [[8.3128, 0, 0], [0, 8.9365, 0], [-4.4470530814434, 0, 12.101464051131]] ========================================= Step Time Energy fmax BFGS: 0 13:52:03 -266.979371 19.1318 BFGS: 1 13:52:03 -284.822584 13.6993 BFGS: 2 13:52:04 -297.625522 10.3031 BFGS: 3 13:52:04 -307.670356 7.4868 BFGS: 4 13:52:04 -315.063848 5.5134 BFGS: 5 13:52:04 -320.476722 4.0850 BFGS: 6 13:52:04 -324.379699 3.0558 BFGS: 7 13:52:04 -327.068826 5.1832 BFGS: 8 13:52:05 -329.149458 1.8768 BFGS: 9 13:52:05 -330.687686 1.4417 BFGS: 10 13:52:05 -331.899380 1.4091 BFGS: 11 13:52:05 -332.842970 1.3130 BFGS: 12 13:52:05 -333.531289 1.0897 BFGS: 13 13:52:05 -333.965291 0.7070 BFGS: 14 13:52:06 -334.144785 0.5371 BFGS: 15 13:52:06 -334.358579 0.8301 BFGS: 16 13:52:06 -334.645919 1.0785 BFGS: 17 13:52:06 -334.970416 1.2050 BFGS: 18 13:52:06 -335.304442 1.2207 BFGS: 19 13:52:06 -335.636177 1.1395 BFGS: 20 13:52:06 -335.952942 0.9714 BFGS: 21 13:52:06 -336.261708 0.7231 BFGS: 22 13:52:07 -336.496831 0.5764 BFGS: 23 13:52:08 -336.659732 0.3829 BFGS: 24 13:52:08 -336.699173 0.3114 BFGS: 25 13:52:08 -336.740216 0.4110 BFGS: 26 13:52:08 -336.772035 0.4568 BFGS: 27 13:52:08 -336.807685 0.4804 BFGS: 28 13:52:08 -336.864864 0.4980 BFGS: 29 13:52:08 -336.949638 0.5058 BFGS: 30 13:52:09 -337.038883 0.4901 BFGS: 31 13:52:09 -337.116568 0.4087 BFGS: 32 13:52:09 -337.168463 0.3684 BFGS: 33 13:52:09 -337.153348 0.3541 BFGS: 34 13:52:10 -337.193405 0.2123 BFGS: 35 13:52:10 -337.231943 0.2065 BFGS: 36 13:52:10 -337.253142 0.6472 BFGS: 37 13:52:11 -337.319794 0.3370 BFGS: 38 13:52:11 -337.394425 0.1867 BFGS: 39 13:52:11 -337.451996 0.1808 BFGS: 40 13:52:12 -337.490078 0.1094 BFGS: 41 13:52:12 -337.497358 0.0824 BFGS: 42 13:52:12 -337.501269 0.1194 BFGS: 43 13:52:12 -337.509335 0.1319 BFGS: 44 13:52:12 -337.528452 0.1673 BFGS: 45 13:52:12 -337.543535 0.1470 BFGS: 46 13:52:13 -337.556166 0.1274 BFGS: 47 13:52:13 -337.566826 0.1261 BFGS: 48 13:52:13 -337.573945 0.1071 BFGS: 49 13:52:13 -337.586307 0.1112 BFGS: 50 13:52:14 -337.596759 0.1180 BFGS: 51 13:52:14 -337.609259 0.0780 BFGS: 52 13:52:15 -337.617573 0.1247 BFGS: 53 13:52:15 -337.630615 0.1198 BFGS: 54 13:52:15 -337.646312 0.1344 BFGS: 55 13:52:15 -337.667815 0.1767 BFGS: 56 13:52:15 -337.691676 0.2301 BFGS: 57 13:52:15 -337.717828 0.2333 BFGS: 58 13:52:15 -337.732883 0.1711 BFGS: 59 13:52:15 -337.735509 0.1391 BFGS: 60 13:52:16 -337.738474 0.1053 BFGS: 61 13:52:16 -337.742677 0.0890 BFGS: 62 13:52:16 -337.748594 0.1014 BFGS: 63 13:52:16 -337.754705 0.0953 BFGS: 64 13:52:16 -337.760805 0.1089 BFGS: 65 13:52:16 -337.768451 0.1188 BFGS: 66 13:52:16 -337.776398 0.1056 BFGS: 67 13:52:16 -337.786858 0.0991 BFGS: 68 13:52:17 -337.798157 0.0902 BFGS: 69 13:52:17 -337.812211 0.0894 BFGS: 70 13:52:17 -337.825305 0.0736 BFGS: 71 13:52:17 -337.842841 0.1147 BFGS: 72 13:52:17 -337.851672 0.0908 BFGS: 73 13:52:17 -337.865424 0.1237 BFGS: 74 13:52:17 -337.870768 0.0868 BFGS: 75 13:52:18 -337.879297 0.1239 BFGS: 76 13:52:18 -337.880585 0.1626 BFGS: 77 13:52:18 -337.888589 0.0927 BFGS: 78 13:52:18 -337.888947 0.0766 BFGS: 79 13:52:18 -337.888944 0.0992 BFGS: 80 13:52:19 -337.891011 0.0873 BFGS: 81 13:52:19 -337.894286 0.0924 BFGS: 82 13:52:19 -337.899445 0.1513 BFGS: 83 13:52:19 -337.902635 0.0964 BFGS: 84 13:52:19 -337.906184 0.0964 BFGS: 85 13:52:19 -337.918254 0.0810 BFGS: 86 13:52:19 -337.926159 0.1260 BFGS: 87 13:52:20 -337.929735 0.1023 BFGS: 88 13:52:20 -337.944743 0.1499 BFGS: 89 13:52:20 -337.959147 0.1497 BFGS: 90 13:52:21 -337.971405 0.1122 BFGS: 91 13:52:21 -337.981740 0.0919 BFGS: 92 13:52:21 -337.990522 0.0786 BFGS: 93 13:52:21 -337.998069 0.0896 BFGS: 94 13:52:21 -338.003791 0.0712 BFGS: 95 13:52:21 -338.009602 0.1157 BFGS: 96 13:52:21 -338.012607 0.0675 BFGS: 97 13:52:21 -338.015991 0.0473 BFGS: 98 13:52:22 -338.017346 0.0677 BFGS: 99 13:52:22 -338.018081 0.0569 BFGS: 100 13:52:22 -338.018025 0.0332 BFGS: 101 13:52:22 -338.018306 0.0346 BFGS: 102 13:52:22 -338.019525 0.0401 BFGS: 103 13:52:22 -338.023980 0.1139 BFGS: 104 13:52:22 -338.022619 0.2154 BFGS: 105 13:52:23 -338.028722 0.2259 BFGS: 106 13:52:23 -338.032556 0.0965 BFGS: 107 13:52:23 -338.035565 0.0339 BFGS: 108 13:52:23 -338.035955 0.0508 BFGS: 109 13:52:24 -338.037690 0.0288 BFGS: 110 13:52:24 -338.038286 0.0237 BFGS: 111 13:52:24 -338.040099 0.0343 BFGS: 112 13:52:24 -338.041416 0.0583 BFGS: 113 13:52:25 -338.045051 0.0768 BFGS: 114 13:52:25 -338.048719 0.0940 BFGS: 115 13:52:25 -338.053479 0.0791 BFGS: 116 13:52:26 -338.058450 0.0729 BFGS: 117 13:52:26 -338.063106 0.0673 BFGS: 118 13:52:26 -338.065956 0.0838 BFGS: 119 13:52:26 -338.066349 0.0530 BFGS: 120 13:52:26 -338.067088 0.0457 BFGS: 121 13:52:26 -338.067964 0.0295 BFGS: 122 13:52:26 -338.069815 0.0341 BFGS: 123 13:52:27 -338.070383 0.0407 BFGS: 124 13:52:27 -338.071763 0.0405 BFGS: 125 13:52:27 -338.072425 0.0401 BFGS: 126 13:52:27 -338.073758 0.0408 BFGS: 127 13:52:27 -338.074746 0.0479 BFGS: 128 13:52:27 -338.075874 0.0561 BFGS: 129 13:52:27 -338.077450 0.0603 BFGS: 130 13:52:28 -338.080359 0.0624 BFGS: 131 13:52:28 -338.085737 0.0732 BFGS: 132 13:52:28 -338.091559 0.0916 BFGS: 133 13:52:28 -338.099321 0.0753 BFGS: 134 13:52:28 -338.098945 0.0643 BFGS: 135 13:52:28 -338.096211 0.1820 BFGS: 136 13:52:29 -338.100378 0.0363 BFGS: 137 13:52:29 -338.099946 0.0336 BFGS: 138 13:52:29 -338.100487 0.0276 BFGS: 139 13:52:29 -338.102021 0.0256 BFGS: 140 13:52:30 -338.102603 0.0203 BFGS: 141 13:52:30 -338.102730 0.0198 BFGS: 142 13:52:31 -338.103287 0.0214 BFGS: 143 13:52:31 -338.103221 0.0292 BFGS: 144 13:52:32 -338.103572 0.0299 BFGS: 145 13:52:32 -338.104142 0.0415 BFGS: 146 13:52:33 -338.105785 0.0433 BFGS: 147 13:52:33 -338.108930 0.0651 BFGS: 148 13:52:34 -338.111906 0.0629 BFGS: 149 13:52:35 -338.116756 0.0725 BFGS: 150 13:52:35 -338.120995 0.0722 BFGS: 151 13:52:36 -338.127146 0.0586 BFGS: 152 13:52:36 -338.129977 0.0399 BFGS: 153 13:52:37 -338.130169 0.0440 BFGS: 154 13:52:37 -338.129000 0.0194 BFGS: 155 13:52:38 -338.128729 0.0190 BFGS: 156 13:52:38 -338.128444 0.0188 BFGS: 157 13:52:38 -338.128603 0.0191 BFGS: 158 13:52:39 -338.128988 0.0192 BFGS: 159 13:52:40 -338.129403 0.0190 BFGS: 160 13:52:40 -338.130056 0.0228 BFGS: 161 13:52:41 -338.130728 0.0352 BFGS: 162 13:52:41 -338.131874 0.0440 BFGS: 163 13:52:41 -338.133263 0.0402 BFGS: 164 13:52:42 -338.135282 0.0690 BFGS: 165 13:52:42 -338.137254 0.0891 BFGS: 166 13:52:43 -338.139741 0.0878 BFGS: 167 13:52:43 -338.143530 0.0630 BFGS: 168 13:52:44 -338.145686 0.0666 BFGS: 169 13:52:45 -338.148313 0.0649 BFGS: 170 13:52:45 -338.151084 0.0711 BFGS: 171 13:52:46 -338.153597 0.0659 BFGS: 172 13:52:46 -338.156260 0.0700 BFGS: 173 13:52:46 -338.158710 0.0645 BFGS: 174 13:52:47 -338.161231 0.0673 BFGS: 175 13:52:47 -338.163728 0.0614 BFGS: 176 13:52:47 -338.165989 0.0637 BFGS: 177 13:52:48 -338.168630 0.0604 BFGS: 178 13:52:48 -338.170830 0.0574 BFGS: 179 13:52:49 -338.173399 0.0578 BFGS: 180 13:52:49 -338.175821 0.0504 BFGS: 181 13:52:50 -338.178418 0.0553 BFGS: 182 13:52:51 -338.181462 0.0574 BFGS: 183 13:52:51 -338.184346 0.0766 BFGS: 184 13:52:51 -338.187687 0.0971 BFGS: 185 13:52:52 -338.190898 0.1056 BFGS: 186 13:52:52 -338.194096 0.0972 BFGS: 187 13:52:53 -338.196618 0.0699 BFGS: 188 13:52:53 -338.198768 0.0499 BFGS: 189 13:52:54 -338.199543 0.0480 BFGS: 190 13:52:54 -338.200674 0.1029 BFGS: 191 13:52:54 -338.200268 0.0993 BFGS: 192 13:52:55 -338.202046 0.1064 BFGS: 193 13:52:55 -338.205055 0.1252 BFGS: 194 13:52:56 -338.206892 0.1005 BFGS: 195 13:52:57 -338.209580 0.0820 BFGS: 196 13:52:57 -338.210955 0.0575 BFGS: 197 13:52:57 -338.212768 0.0539 BFGS: 198 13:52:58 -338.214279 0.0564 BFGS: 199 13:52:58 -338.216306 0.0432 BFGS: 200 13:52:59 -338.217599 0.0475 BFGS: 201 13:52:59 -338.219200 0.0399 BFGS: 202 13:53:00 -338.220594 0.0330 BFGS: 203 13:53:00 -338.222069 0.0281 BFGS: 204 13:53:01 -338.223296 0.0407 BFGS: 205 13:53:02 -338.224703 0.0268 BFGS: 206 13:53:02 -338.225590 0.0299 BFGS: 207 13:53:02 -338.226488 0.0303 BFGS: 208 13:53:03 -338.227199 0.0271 BFGS: 209 13:53:03 -338.227898 0.0260 BFGS: 210 13:53:04 -338.228372 0.0220 BFGS: 211 13:53:04 -338.228975 0.0218 BFGS: 212 13:53:05 -338.229096 0.0226 BFGS: 213 13:53:05 -338.229644 0.0347 BFGS: 214 13:53:06 -338.230251 0.0327 BFGS: 215 13:53:06 -338.231429 0.0405 BFGS: 216 13:53:06 -338.233079 0.0571 BFGS: 217 13:53:07 -338.235954 0.0708 BFGS: 218 13:53:07 -338.238245 0.1171 BFGS: 219 13:53:08 -338.241282 0.2062 BFGS: 220 13:53:08 -338.243456 0.1505 BFGS: 221 13:53:09 -338.247316 0.0982 BFGS: 222 13:53:09 -338.249835 0.0625 BFGS: 223 13:53:10 -338.252291 0.0712 BFGS: 224 13:53:10 -338.254245 0.0349 BFGS: 225 13:53:10 -338.255635 0.0427 BFGS: 226 13:53:11 -338.257140 0.0439 BFGS: 227 13:53:11 -338.258554 0.0327 BFGS: 228 13:53:12 -338.259893 0.0563 BFGS: 229 13:53:12 -338.260870 0.0417 BFGS: 230 13:53:12 -338.262093 0.0584 BFGS: 231 13:53:13 -338.263268 0.0464 BFGS: 232 13:53:13 -338.264571 0.0364 BFGS: 233 13:53:14 -338.265850 0.0419 BFGS: 234 13:53:14 -338.266783 0.0258 BFGS: 235 13:53:14 -338.267536 0.0221 BFGS: 236 13:53:15 -338.267768 0.0220 BFGS: 237 13:53:15 -338.267981 0.0265 BFGS: 238 13:53:15 -338.268324 0.0261 BFGS: 239 13:53:16 -338.269026 0.0251 BFGS: 240 13:53:16 -338.270102 0.0295 BFGS: 241 13:53:16 -338.271563 0.0401 BFGS: 242 13:53:17 -338.273201 0.0461 BFGS: 243 13:53:17 -338.275083 0.0671 BFGS: 244 13:53:17 -338.276545 0.0686 BFGS: 245 13:53:18 -338.278563 0.0811 BFGS: 246 13:53:18 -338.280396 0.0863 BFGS: 247 13:53:19 -338.282994 0.0971 BFGS: 248 13:53:19 -338.285557 0.1086 BFGS: 249 13:53:19 -338.288925 0.1186 BFGS: 250 13:53:20 -338.291710 0.1249 BFGS: 251 13:53:20 -338.295167 0.1092 BFGS: 252 13:53:21 -338.295751 0.2209 BFGS: 253 13:53:21 -338.299624 0.0424 BFGS: 254 13:53:22 -338.301195 0.0334 BFGS: 255 13:53:22 -338.301446 0.0219 BFGS: 256 13:53:22 -338.301834 0.0327 BFGS: 257 13:53:23 -338.302256 0.0474 BFGS: 258 13:53:23 -338.302756 0.0519 BFGS: 259 13:53:24 -338.303230 0.0323 BFGS: 260 13:53:24 -338.303363 0.0184 BFGS: 261 13:53:25 -338.303692 0.0187 BFGS: 262 13:53:25 -338.303912 0.0198 BFGS: 263 13:53:26 -338.304275 0.0208 BFGS: 264 13:53:26 -338.304490 0.0214 BFGS: 265 13:53:27 -338.304786 0.0212 BFGS: 266 13:53:27 -338.305102 0.0215 BFGS: 267 13:53:28 -338.305594 0.0275 BFGS: 268 13:53:28 -338.306099 0.0259 BFGS: 269 13:53:29 -338.306714 0.0219 BFGS: 270 13:53:29 -338.307670 0.0243 BFGS: 271 13:53:30 -338.308947 0.0301 BFGS: 272 13:53:30 -338.310114 0.0284 BFGS: 273 13:53:30 -338.311250 0.0358 BFGS: 274 13:53:31 -338.312292 0.0392 BFGS: 275 13:53:31 -338.313321 0.0397 BFGS: 276 13:53:31 -338.314275 0.0379 BFGS: 277 13:53:32 -338.315201 0.0342 BFGS: 278 13:53:32 -338.316052 0.0294 BFGS: 279 13:53:32 -338.316868 0.0244 BFGS: 280 13:53:33 -338.317619 0.0221 BFGS: 281 13:53:33 -338.318366 0.0273 BFGS: 282 13:53:33 -338.319089 0.0283 BFGS: 283 13:53:34 -338.319867 0.0330 BFGS: 284 13:53:34 -338.320679 0.0368 BFGS: 285 13:53:34 -338.321604 0.0405 BFGS: 286 13:53:34 -338.322604 0.0433 BFGS: 287 13:53:35 -338.323749 0.0459 BFGS: 288 13:53:35 -338.324982 0.0476 BFGS: 289 13:53:35 -338.326382 0.0491 BFGS: 290 13:53:36 -338.328305 0.0492 BFGS: 291 13:53:36 -338.329928 0.0535 BFGS: 292 13:53:36 -338.331937 0.0554 BFGS: 293 13:53:37 -338.334041 0.0518 BFGS: 294 13:53:37 -338.336748 0.0499 BFGS: 295 13:53:37 -338.338619 0.0291 BFGS: 296 13:53:37 -338.339482 0.0189 BFGS: 297 13:53:38 -338.339704 0.0156 BFGS: 298 13:53:38 -338.339976 0.0139 BFGS: 299 13:53:39 -338.340248 0.0127 BFGS: 300 13:53:39 -338.340658 0.0139 BFGS: 301 13:53:39 -338.341159 0.0223 BFGS: 302 13:53:40 -338.342054 0.0331 BFGS: 303 13:53:40 -338.343214 0.0409 BFGS: 304 13:53:40 -338.344411 0.0466 BFGS: 305 13:53:41 -338.345657 0.0503 BFGS: 306 13:53:41 -338.346909 0.0511 BFGS: 307 13:53:41 -338.348139 0.0504 BFGS: 308 13:53:41 -338.349316 0.0484 BFGS: 309 13:53:42 -338.350421 0.0456 BFGS: 310 13:53:42 -338.351440 0.0421 BFGS: 311 13:53:42 -338.352356 0.0385 BFGS: 312 13:53:43 -338.353194 0.0335 BFGS: 313 13:53:43 -338.353936 0.0292 BFGS: 314 13:53:44 -338.354590 0.0243 BFGS: 315 13:53:44 -338.355167 0.0199 BFGS: 316 13:53:44 -338.355673 0.0194 BFGS: 317 13:53:45 -338.356115 0.0194 BFGS: 318 13:53:45 -338.356500 0.0196 BFGS: 319 13:53:46 -338.356846 0.0199 BFGS: 320 13:53:46 -338.357167 0.0205 BFGS: 321 13:53:46 -338.357434 0.0217 BFGS: 322 13:53:47 -338.357700 0.0223 BFGS: 323 13:53:47 -338.357966 0.0232 BFGS: 324 13:53:47 -338.358206 0.0239 BFGS: 325 13:53:48 -338.358477 0.0248 BFGS: 326 13:53:48 -338.358751 0.0255 BFGS: 327 13:53:49 -338.359149 0.0263 BFGS: 328 13:53:49 -338.359641 0.0267 BFGS: 329 13:53:49 -338.360430 0.0269 BFGS: 330 13:53:49 -338.361451 0.0270 BFGS: 331 13:53:50 -338.362904 0.0290 BFGS: 332 13:53:50 -338.364755 0.0341 BFGS: 333 13:53:50 -338.367441 0.0409 BFGS: 334 13:53:51 -338.370507 0.0435 BFGS: 335 13:53:51 -338.372765 0.0492 BFGS: 336 13:53:51 -338.373823 0.0455 BFGS: 337 13:53:52 -338.374323 0.0297 BFGS: 338 13:53:52 -338.374691 0.0196 BFGS: 339 13:53:52 -338.374986 0.0168 BFGS: 340 13:53:53 -338.375356 0.0170 BFGS: 341 13:53:53 -338.375989 0.0174 BFGS: 342 13:53:53 -338.376372 0.0180 BFGS: 343 13:53:54 -338.376544 0.0184 BFGS: 344 13:53:54 -338.376565 0.0191 BFGS: 345 13:53:54 -338.376508 0.0192 BFGS: 346 13:53:55 -338.376310 0.0204 BFGS: 347 13:53:55 -338.376383 0.0199 BFGS: 348 13:53:55 -338.376460 0.0195 BFGS: 349 13:53:56 -338.376636 0.0194 BFGS: 350 13:53:56 -338.376852 0.0197 BFGS: 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-338.539575 0.0075 BFGS: 694 13:55:53 -338.539672 0.0091 BFGS: 695 13:55:54 -338.539817 0.0117 BFGS: 696 13:55:54 -338.540015 0.0137 BFGS: 697 13:55:54 -338.540255 0.0153 BFGS: 698 13:55:54 -338.540594 0.0165 BFGS: 699 13:55:55 -338.541049 0.0170 BFGS: 700 13:55:55 -338.541711 0.0188 BFGS: 701 13:55:55 -338.541942 0.0196 BFGS: 702 13:55:56 -338.542074 0.0193 BFGS: 703 13:55:56 -338.542161 0.0186 BFGS: 704 13:55:57 -338.542238 0.0171 BFGS: 705 13:55:57 -338.542292 0.0154 BFGS: 706 13:55:57 -338.542341 0.0124 BFGS: 707 13:55:58 -338.542367 0.0092 BFGS: 708 13:55:58 -338.542427 0.0067 BFGS: 709 13:55:59 -338.542528 0.0063 BFGS: 710 13:55:59 -338.542603 0.0076 BFGS: 711 13:55:59 -338.542652 0.0032 BFGS: 712 13:55:59 -338.542636 0.0030 BFGS: 713 13:56:00 -338.542637 0.0031 BFGS: 714 13:56:00 -338.542623 0.0031 BFGS: 715 13:56:00 -338.542611 0.0031 BFGS: 716 13:56:01 -338.542605 0.0031 BFGS: 717 13:56:01 -338.542601 0.0030 BFGS: 718 13:56:01 -338.542606 0.0030 BFGS: 719 13:56:02 -338.542612 0.0030 BFGS: 720 13:56:02 -338.542628 0.0030 BFGS: 721 13:56:02 -338.542646 0.0031 BFGS: 722 13:56:02 -338.542669 0.0031 BFGS: 723 13:56:03 -338.542702 0.0033 BFGS: 724 13:56:03 -338.542744 0.0047 BFGS: 725 13:56:04 -338.542811 0.0067 BFGS: 726 13:56:04 -338.542904 0.0101 BFGS: 727 13:56:04 -338.543028 0.0140 BFGS: 728 13:56:04 -338.543154 0.0167 BFGS: 729 13:56:05 -338.543298 0.0186 BFGS: 730 13:56:05 -338.543455 0.0198 BFGS: 731 13:56:05 -338.543625 0.0206 BFGS: 732 13:56:06 -338.543802 0.0208 BFGS: 733 13:56:06 -338.543985 0.0208 BFGS: 734 13:56:06 -338.544171 0.0204 BFGS: 735 13:56:07 -338.544356 0.0196 BFGS: 736 13:56:07 -338.544537 0.0186 BFGS: 737 13:56:07 -338.544711 0.0173 BFGS: 738 13:56:08 -338.544872 0.0155 BFGS: 739 13:56:08 -338.545018 0.0134 BFGS: 740 13:56:08 -338.545141 0.0107 BFGS: 741 13:56:08 -338.545241 0.0075 BFGS: 742 13:56:09 -338.545306 0.0034 BFGS: 743 13:56:09 -338.545329 0.0019 BFGS: 744 13:56:10 -338.545339 0.0011 BFGS: 745 13:56:10 -338.545355 0.0011 BFGS: 746 13:56:10 -338.545347 0.0009 BFGS: 747 13:56:11 -338.545344 0.0009 BFGS: 748 13:56:11 -338.545340 0.0009 BFGS: 749 13:56:11 -338.545339 0.0010 BFGS: 750 13:56:11 -338.545340 0.0010 BFGS: 751 13:56:12 -338.545341 0.0010 BFGS: 752 13:56:12 -338.545343 0.0010 BFGS: 753 13:56:12 -338.545344 0.0010 BFGS: 754 13:56:13 -338.545346 0.0010 BFGS: 755 13:56:13 -338.545346 0.0010 BFGS: 756 13:56:13 -338.545345 0.0010 BFGS: 757 13:56:14 -338.545343 0.0010 BFGS: 758 13:56:14 -338.545338 0.0011 BFGS: 759 13:56:14 -338.545330 0.0015 BFGS: 760 13:56:15 -338.545319 0.0021 BFGS: 761 13:56:15 -338.545308 0.0030 BFGS: 762 13:56:15 -338.545305 0.0037 BFGS: 763 13:56:15 -338.545327 0.0036 BFGS: 764 13:56:16 -338.545375 0.0024 BFGS: 765 13:56:16 -338.545423 0.0008 BFGS: 766 13:56:16 -338.545435 0.0007 BFGS: 767 13:56:17 -338.545432 0.0007 BFGS: 768 13:56:17 -338.545428 0.0007 BFGS: 769 13:56:17 -338.545424 0.0007 BFGS: 770 13:56:18 -338.545422 0.0007 BFGS: 771 13:56:18 -338.545421 0.0007 BFGS: 772 13:56:18 -338.545421 0.0007 BFGS: 773 13:56:19 -338.545419 0.0007 BFGS: 774 13:56:19 -338.545419 0.0007 BFGS: 775 13:56:20 -338.545418 0.0007 BFGS: 776 13:56:20 -338.545418 0.0007 BFGS: 777 13:56:20 -338.545417 0.0007 BFGS: 778 13:56:20 -338.545416 0.0007 BFGS: 779 13:56:21 -338.545415 0.0007 BFGS: 780 13:56:21 -338.545413 0.0010 BFGS: 781 13:56:21 -338.545411 0.0016 BFGS: 782 13:56:22 -338.545410 0.0026 BFGS: 783 13:56:22 -338.545410 0.0040 BFGS: 784 13:56:22 -338.545417 0.0060 BFGS: 785 13:56:23 -338.545438 0.0080 BFGS: 786 13:56:23 -338.545463 0.0081 BFGS: 787 13:56:23 -338.545489 0.0070 BFGS: 788 13:56:23 -338.545513 0.0050 BFGS: 789 13:56:24 -338.545530 0.0022 BFGS: 790 13:56:24 -338.545533 0.0003 BFGS: 791 13:56:24 -338.545533 0.0001 BFGS: 792 13:56:25 -338.545532 0.0000 BFGS: 793 13:56:25 -338.545531 0.0000 BFGS: 794 13:56:25 -338.545531 0.0000 BFGS: 795 13:56:26 -338.545531 0.0000 BFGS: 796 13:56:26 -338.545531 0.0000 BFGS: 797 13:56:26 -338.545531 0.0000 BFGS: 798 13:56:27 -338.545531 0.0000 BFGS: 799 13:56:27 -338.545531 0.0000 Minimization converged after 799 steps. Maximum force component: 4.528066197084057e-09 eV/Angstrom Maximum stress component: 6.222562877892886e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', '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', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[2.42853792e-01 9.34850142e-01 9.52858220e-01] [7.57146208e-01 9.34850142e-01 5.47141780e-01] [7.42853792e-01 4.34850142e-01 9.52858220e-01] [2.57146208e-01 4.34850142e-01 5.47141780e-01] [7.57146208e-01 6.51498576e-02 4.71417801e-02] [2.42853792e-01 6.51498576e-02 4.52858220e-01] [2.57146208e-01 5.65149858e-01 4.71417801e-02] [7.42853792e-01 5.65149858e-01 4.52858220e-01] [6.16288592e-01 7.56434549e-01 1.81423545e-01] [3.83711408e-01 7.56434549e-01 3.18576455e-01] [1.16288592e-01 2.56434549e-01 1.81423545e-01] [8.83711408e-01 2.56434549e-01 3.18576455e-01] [3.83711408e-01 2.43565451e-01 8.18576455e-01] [6.16288592e-01 2.43565451e-01 6.81423545e-01] [8.83711408e-01 7.43565451e-01 8.18576455e-01] [1.16288592e-01 7.43565451e-01 6.81423545e-01] [2.28324596e-01 9.78757408e-01 3.57322294e-02] [7.71675404e-01 9.78757408e-01 4.64267771e-01] [7.28324596e-01 4.78757408e-01 3.57322294e-02] [2.71675404e-01 4.78757408e-01 4.64267771e-01] [7.71675404e-01 2.12425919e-02 9.64267771e-01] [2.28324596e-01 2.12425919e-02 5.35732229e-01] [2.71675404e-01 5.21242592e-01 9.64267771e-01] [7.28324596e-01 5.21242592e-01 5.35732229e-01] [1.81917214e-01 9.88519375e-01 8.61708560e-01] [8.18082786e-01 9.88519375e-01 6.38291440e-01] [6.81917214e-01 4.88519375e-01 8.61708560e-01] [3.18082786e-01 4.88519375e-01 6.38291440e-01] [8.18082786e-01 1.14806251e-02 1.38291440e-01] [1.81917214e-01 1.14806251e-02 3.61708560e-01] [3.18082786e-01 5.11480625e-01 1.38291440e-01] [6.81917214e-01 5.11480625e-01 3.61708560e-01] [3.33684688e-01 8.58554425e-01 9.64176133e-01] [6.66315312e-01 8.58554425e-01 5.35823867e-01] [8.33684688e-01 3.58554425e-01 9.64176133e-01] [1.66315312e-01 3.58554425e-01 5.35823867e-01] [6.66315312e-01 1.41445575e-01 3.58238672e-02] [3.33684688e-01 1.41445575e-01 4.64176133e-01] [1.66315312e-01 6.41445575e-01 3.58238672e-02] [8.33684688e-01 6.41445575e-01 4.64176133e-01] [5.35323408e-01 6.69840124e-01 1.28072529e-01] [4.64676592e-01 6.69840124e-01 3.71927471e-01] [3.53234079e-02 1.69840124e-01 1.28072529e-01] [9.64676592e-01 1.69840124e-01 3.71927471e-01] [4.64676592e-01 3.30159876e-01 8.71927471e-01] [5.35323408e-01 3.30159876e-01 6.28072529e-01] [9.64676592e-01 8.30159876e-01 8.71927471e-01] [3.53234079e-02 8.30159876e-01 6.28072529e-01] [2.28164751e-01 2.27243135e-01 2.07141678e-01] [7.71835249e-01 2.27243135e-01 2.92858322e-01] [7.28164751e-01 7.27243135e-01 2.07141678e-01] [2.71835249e-01 7.27243135e-01 2.92858322e-01] [7.71835249e-01 7.72756865e-01 7.92858322e-01] [2.28164751e-01 7.72756865e-01 7.07141678e-01] [2.71835249e-01 2.72756865e-01 7.92858322e-01] [7.28164751e-01 2.72756865e-01 7.07141678e-01] [5.85742262e-01 8.80684825e-01 1.85994327e-01] [4.14257738e-01 8.80684825e-01 3.14005673e-01] [8.57422621e-02 3.80684825e-01 1.85994327e-01] [9.14257738e-01 3.80684825e-01 3.14005673e-01] [4.14257738e-01 1.19315175e-01 8.14005673e-01] [5.85742262e-01 1.19315175e-01 6.85994327e-01] [9.14257738e-01 6.19315175e-01 8.14005673e-01] [8.57422621e-02 6.19315175e-01 6.85994327e-01] [2.42632858e-16 6.25924820e-01 2.50000000e-01] [5.00000000e-01 1.25924820e-01 2.50000000e-01] [1.58730989e-15 3.74075180e-01 7.50000000e-01] [5.00000000e-01 8.74075180e-01 7.50000000e-01] [5.67585587e-01 3.65997536e-01 1.41670547e-01] [4.32414413e-01 3.65997536e-01 3.58329453e-01] [6.75855867e-02 8.65997536e-01 1.41670547e-01] [9.32414413e-01 8.65997536e-01 3.58329453e-01] [4.32414413e-01 6.34002464e-01 8.58329453e-01] [5.67585587e-01 6.34002464e-01 6.41670547e-01] [9.32414413e-01 1.34002464e-01 8.58329453e-01] [6.75855867e-02 1.34002464e-01 6.41670547e-01] [4.52781291e-01 2.29324978e-01 1.16526847e-01] [5.47218709e-01 2.29324978e-01 3.83473153e-01] [9.52781291e-01 7.29324978e-01 1.16526847e-01] [4.72187090e-02 7.29324978e-01 3.83473153e-01] [5.47218709e-01 7.70675022e-01 8.83473153e-01] [4.52781291e-01 7.70675022e-01 6.16526847e-01] [4.72187090e-02 2.70675022e-01 8.83473153e-01] [9.52781291e-01 2.70675022e-01 6.16526847e-01]] cellpar = Cell([[10.072421347270863, -2.573278869035442e-18, 0.4180987374555773], [-2.2522242528095046e-18, 8.237492653350305, -1.1109203313356605e-17], [-4.9003587179376265, -1.4742541468846666e-17, 10.329689532096886]]) forces = [[ 4.14830663e-11 -1.37089929e-09 -1.61577365e-09] [-4.14830663e-11 -1.37089929e-09 1.61577365e-09] [ 4.14830663e-11 -1.37089929e-09 -1.61577365e-09] [-4.14830663e-11 -1.37089929e-09 1.61577365e-09] [-4.14830663e-11 1.37089929e-09 1.61577365e-09] [ 4.14830663e-11 1.37089929e-09 -1.61577365e-09] [-4.14830663e-11 1.37089929e-09 1.61577365e-09] [ 4.14830663e-11 1.37089929e-09 -1.61577365e-09] [ 2.07613567e-09 -4.52806620e-09 3.39641633e-10] [-2.07613567e-09 -4.52806620e-09 -3.39641633e-10] [ 2.07613567e-09 -4.52806620e-09 3.39641633e-10] [-2.07613567e-09 -4.52806620e-09 -3.39641633e-10] [-2.07613567e-09 4.52806620e-09 -3.39641633e-10] [ 2.07613567e-09 4.52806620e-09 3.39641633e-10] [-2.07613567e-09 4.52806620e-09 -3.39641633e-10] [ 2.07613567e-09 4.52806620e-09 3.39641633e-10] [-2.01931967e-09 1.33955860e-09 4.29520353e-09] [ 2.01931967e-09 1.33955860e-09 -4.29520353e-09] [-2.01931967e-09 1.33955860e-09 4.29520353e-09] [ 2.01931967e-09 1.33955860e-09 -4.29520353e-09] [ 2.01931967e-09 -1.33955860e-09 -4.29520353e-09] [-2.01931967e-09 -1.33955860e-09 4.29520353e-09] [ 2.01931967e-09 -1.33955860e-09 -4.29520353e-09] [-2.01931967e-09 -1.33955860e-09 4.29520353e-09] [ 1.90547795e-10 8.02983591e-10 -2.95237830e-09] [-1.90547795e-10 8.02983591e-10 2.95237830e-09] [ 1.90547795e-10 8.02983591e-10 -2.95237830e-09] [-1.90547795e-10 8.02983591e-10 2.95237830e-09] [-1.90547795e-10 -8.02983591e-10 2.95237830e-09] [ 1.90547795e-10 -8.02983591e-10 -2.95237830e-09] [-1.90547795e-10 -8.02983591e-10 2.95237830e-09] [ 1.90547795e-10 -8.02983591e-10 -2.95237830e-09] [ 1.65808603e-09 -1.04978702e-09 6.64497349e-10] [-1.65808603e-09 -1.04978702e-09 -6.64497349e-10] [ 1.65808603e-09 -1.04978702e-09 6.64497349e-10] [-1.65808603e-09 -1.04978702e-09 -6.64497349e-10] [-1.65808603e-09 1.04978702e-09 -6.64497349e-10] [ 1.65808603e-09 1.04978702e-09 6.64497349e-10] [-1.65808603e-09 1.04978702e-09 -6.64497349e-10] [ 1.65808603e-09 1.04978702e-09 6.64497349e-10] [-2.89694839e-10 8.61037818e-10 4.55261943e-11] [ 2.89694839e-10 8.61037818e-10 -4.55261943e-11] [-2.89694839e-10 8.61037818e-10 4.55261943e-11] [ 2.89694839e-10 8.61037818e-10 -4.55261943e-11] [ 2.89694839e-10 -8.61037818e-10 -4.55261943e-11] [-2.89694839e-10 -8.61037818e-10 4.55261943e-11] [ 2.89694839e-10 -8.61037818e-10 -4.55261943e-11] [-2.89694839e-10 -8.61037818e-10 4.55261943e-11] [-4.08979698e-11 -8.53384718e-11 -1.75768418e-10] [ 4.08979698e-11 -8.53384718e-11 1.75768418e-10] [-4.08979698e-11 -8.53384718e-11 -1.75768418e-10] [ 4.08979698e-11 -8.53384718e-11 1.75768418e-10] [ 4.08979698e-11 8.53384718e-11 1.75768418e-10] [-4.08979698e-11 8.53384718e-11 -1.75768418e-10] [ 4.08979698e-11 8.53384718e-11 1.75768418e-10] [-4.08979698e-11 8.53384718e-11 -1.75768418e-10] [-1.91038074e-09 3.59208379e-09 -5.27754303e-10] [ 1.91038074e-09 3.59208379e-09 5.27754303e-10] [-1.91038074e-09 3.59208379e-09 -5.27754303e-10] [ 1.91038074e-09 3.59208379e-09 5.27754303e-10] [ 1.91038074e-09 -3.59208379e-09 5.27754303e-10] [-1.91038074e-09 -3.59208379e-09 -5.27754303e-10] [ 1.91038074e-09 -3.59208379e-09 5.27754303e-10] [-1.91038074e-09 -3.59208379e-09 -5.27754303e-10] [-3.26780150e-30 1.19519585e-11 -1.61185864e-29] [-3.26780150e-30 1.19519585e-11 -1.61185864e-29] [ 3.26780150e-30 -1.19519585e-11 1.61185864e-29] [ 3.26780150e-30 -1.19519585e-11 1.61185864e-29] [ 1.45822229e-09 1.40891590e-09 5.48559614e-10] [-1.45822229e-09 1.40891590e-09 -5.48559614e-10] [ 1.45822229e-09 1.40891590e-09 5.48559614e-10] [-1.45822229e-09 1.40891590e-09 -5.48559614e-10] [-1.45822229e-09 -1.40891590e-09 -5.48559614e-10] [ 1.45822229e-09 -1.40891590e-09 5.48559614e-10] [-1.45822229e-09 -1.40891590e-09 -5.48559614e-10] [ 1.45822229e-09 -1.40891590e-09 5.48559614e-10] [-1.55857234e-09 -1.55181473e-09 2.28348342e-09] [ 1.55857234e-09 -1.55181473e-09 -2.28348342e-09] [-1.55857234e-09 -1.55181473e-09 2.28348342e-09] [ 1.55857234e-09 -1.55181473e-09 -2.28348342e-09] [ 1.55857234e-09 1.55181473e-09 -2.28348342e-09] [-1.55857234e-09 1.55181473e-09 2.28348342e-09] [ 1.55857234e-09 1.55181473e-09 -2.28348342e-09] [-1.55857234e-09 1.55181473e-09 2.28348342e-09]] stress = [-4.61759981e-11 -6.22256288e-11 -2.86959937e-11 7.33298873e-27 9.85481910e-12 -2.51901604e-27] energy per atom = -3.9943901826487926 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0