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 15:34:55 -266.979371 19.131772 BFGS: 1 15:34:55 -284.822584 13.699324 BFGS: 2 15:34:56 -297.625522 10.303095 BFGS: 3 15:34:56 -307.670356 7.486808 BFGS: 4 15:34:57 -315.063848 5.513381 BFGS: 5 15:34:57 -320.476722 4.084993 BFGS: 6 15:34:57 -324.379699 3.055757 BFGS: 7 15:34:57 -327.068826 5.183241 BFGS: 8 15:34:58 -329.149458 1.876801 BFGS: 9 15:34:58 -330.687686 1.441720 BFGS: 10 15:34:58 -331.899380 1.409111 BFGS: 11 15:34:58 -332.842970 1.312969 BFGS: 12 15:34:58 -333.531289 1.089740 BFGS: 13 15:34:59 -333.965291 0.706958 BFGS: 14 15:34:59 -334.144785 0.537122 BFGS: 15 15:34:59 -334.358579 0.830075 BFGS: 16 15:34:59 -334.645919 1.078515 BFGS: 17 15:34:59 -334.970416 1.204951 BFGS: 18 15:35:00 -335.304442 1.220653 BFGS: 19 15:35:00 -335.636177 1.139541 BFGS: 20 15:35:00 -335.952942 0.971362 BFGS: 21 15:35:00 -336.261708 0.723107 BFGS: 22 15:35:00 -336.496831 0.576409 BFGS: 23 15:35:00 -336.659732 0.382866 BFGS: 24 15:35:00 -336.699173 0.311367 BFGS: 25 15:35:00 -336.740216 0.410994 BFGS: 26 15:35:01 -336.772035 0.456792 BFGS: 27 15:35:01 -336.807685 0.480387 BFGS: 28 15:35:01 -336.864864 0.497969 BFGS: 29 15:35:01 -336.949639 0.505753 BFGS: 30 15:35:01 -337.038883 0.490091 BFGS: 31 15:35:01 -337.116568 0.408712 BFGS: 32 15:35:01 -337.168463 0.368405 BFGS: 33 15:35:01 -337.153348 0.354119 BFGS: 34 15:35:02 -337.193405 0.212311 BFGS: 35 15:35:02 -337.231943 0.206496 BFGS: 36 15:35:02 -337.253143 0.647165 BFGS: 37 15:35:02 -337.319795 0.337012 BFGS: 38 15:35:02 -337.394426 0.186685 BFGS: 39 15:35:02 -337.451996 0.180771 BFGS: 40 15:35:02 -337.490078 0.109385 BFGS: 41 15:35:02 -337.497358 0.082375 BFGS: 42 15:35:02 -337.501269 0.119395 BFGS: 43 15:35:03 -337.509335 0.131873 BFGS: 44 15:35:03 -337.528453 0.167348 BFGS: 45 15:35:03 -337.543535 0.146963 BFGS: 46 15:35:03 -337.556166 0.127422 BFGS: 47 15:35:03 -337.566827 0.126089 BFGS: 48 15:35:03 -337.573946 0.107126 BFGS: 49 15:35:03 -337.586307 0.111236 BFGS: 50 15:35:03 -337.596759 0.117958 BFGS: 51 15:35:03 -337.609259 0.077976 BFGS: 52 15:35:03 -337.617573 0.124706 BFGS: 53 15:35:03 -337.630615 0.119801 BFGS: 54 15:35:03 -337.646313 0.134384 BFGS: 55 15:35:04 -337.667815 0.176672 BFGS: 56 15:35:04 -337.691677 0.230098 BFGS: 57 15:35:04 -337.717828 0.233281 BFGS: 58 15:35:04 -337.732883 0.171140 BFGS: 59 15:35:04 -337.735508 0.139132 BFGS: 60 15:35:04 -337.738474 0.105335 BFGS: 61 15:35:05 -337.742678 0.088978 BFGS: 62 15:35:05 -337.748592 0.101405 BFGS: 63 15:35:05 -337.754708 0.095312 BFGS: 64 15:35:05 -337.760808 0.108841 BFGS: 65 15:35:05 -337.768447 0.118965 BFGS: 66 15:35:05 -337.776386 0.105594 BFGS: 67 15:35:05 -337.786833 0.099172 BFGS: 68 15:35:06 -337.798129 0.090191 BFGS: 69 15:35:06 -337.812174 0.089348 BFGS: 70 15:35:06 -337.825279 0.073720 BFGS: 71 15:35:06 -337.842802 0.114406 BFGS: 72 15:35:06 -337.851642 0.090634 BFGS: 73 15:35:06 -337.865436 0.124101 BFGS: 74 15:35:06 -337.870724 0.086395 BFGS: 75 15:35:06 -337.879271 0.123793 BFGS: 76 15:35:06 -337.880559 0.162963 BFGS: 77 15:35:06 -337.888620 0.090995 BFGS: 78 15:35:06 -337.888957 0.076233 BFGS: 79 15:35:07 -337.888928 0.099377 BFGS: 80 15:35:07 -337.891006 0.087301 BFGS: 81 15:35:07 -337.894310 0.092407 BFGS: 82 15:35:07 -337.899494 0.150514 BFGS: 83 15:35:07 -337.902660 0.096182 BFGS: 84 15:35:07 -337.906213 0.096310 BFGS: 85 15:35:07 -337.918269 0.081462 BFGS: 86 15:35:07 -337.926125 0.126495 BFGS: 87 15:35:07 -337.929692 0.102561 BFGS: 88 15:35:07 -337.944568 0.150166 BFGS: 89 15:35:07 -337.959006 0.150538 BFGS: 90 15:35:08 -337.971275 0.112506 BFGS: 91 15:35:08 -337.981671 0.092178 BFGS: 92 15:35:08 -337.990460 0.078045 BFGS: 93 15:35:08 -337.998067 0.090901 BFGS: 94 15:35:08 -338.003717 0.070026 BFGS: 95 15:35:08 -338.009605 0.117275 BFGS: 96 15:35:08 -338.012665 0.071146 BFGS: 97 15:35:09 -338.015994 0.047901 BFGS: 98 15:35:09 -338.017350 0.065779 BFGS: 99 15:35:09 -338.018085 0.056981 BFGS: 100 15:35:10 -338.018026 0.032660 BFGS: 101 15:35:10 -338.018319 0.034696 BFGS: 102 15:35:10 -338.019561 0.039860 BFGS: 103 15:35:11 -338.024054 0.115136 BFGS: 104 15:35:11 -338.023643 0.204388 BFGS: 105 15:35:11 -338.028998 0.223038 BFGS: 106 15:35:12 -338.033050 0.098718 BFGS: 107 15:35:12 -338.035876 0.035212 BFGS: 108 15:35:12 -338.036290 0.047546 BFGS: 109 15:35:12 -338.037672 0.031168 BFGS: 110 15:35:13 -338.038413 0.023384 BFGS: 111 15:35:13 -338.039873 0.044248 BFGS: 112 15:35:14 -338.041455 0.058747 BFGS: 113 15:35:14 -338.044558 0.077200 BFGS: 114 15:35:14 -338.048181 0.085916 BFGS: 115 15:35:15 -338.052708 0.075151 BFGS: 116 15:35:15 -338.057546 0.072662 BFGS: 117 15:35:15 -338.062207 0.089700 BFGS: 118 15:35:16 -338.065524 0.058840 BFGS: 119 15:35:16 -338.066245 0.063320 BFGS: 120 15:35:16 -338.066878 0.034705 BFGS: 121 15:35:16 -338.068184 0.029520 BFGS: 122 15:35:17 -338.069369 0.033304 BFGS: 123 15:35:17 -338.070685 0.035409 BFGS: 124 15:35:17 -338.071624 0.040483 BFGS: 125 15:35:17 -338.072837 0.038954 BFGS: 126 15:35:18 -338.073625 0.038588 BFGS: 127 15:35:18 -338.074708 0.046499 BFGS: 128 15:35:18 -338.075674 0.053613 BFGS: 129 15:35:18 -338.077042 0.060419 BFGS: 130 15:35:18 -338.079615 0.063883 BFGS: 131 15:35:18 -338.084826 0.074559 BFGS: 132 15:35:18 -338.090199 0.093016 BFGS: 133 15:35:18 -338.097539 0.085673 BFGS: 134 15:35:18 -338.099662 0.059348 BFGS: 135 15:35:18 -338.099831 0.044345 BFGS: 136 15:35:19 -338.099717 0.127900 BFGS: 137 15:35:19 -338.100069 0.024995 BFGS: 138 15:35:19 -338.100521 0.023739 BFGS: 139 15:35:19 -338.101283 0.019580 BFGS: 140 15:35:19 -338.102222 0.019739 BFGS: 141 15:35:19 -338.102376 0.019184 BFGS: 142 15:35:19 -338.103120 0.024496 BFGS: 143 15:35:19 -338.103641 0.029616 BFGS: 144 15:35:19 -338.104625 0.025922 BFGS: 145 15:35:19 -338.105212 0.029489 BFGS: 146 15:35:19 -338.106628 0.036417 BFGS: 147 15:35:19 -338.108608 0.050363 BFGS: 148 15:35:19 -338.111979 0.070837 BFGS: 149 15:35:20 -338.116653 0.082280 BFGS: 150 15:35:20 -338.121123 0.061660 BFGS: 151 15:35:20 -338.123619 0.089767 BFGS: 152 15:35:20 -338.123359 0.050207 BFGS: 153 15:35:20 -338.123893 0.025046 BFGS: 154 15:35:20 -338.123927 0.017840 BFGS: 155 15:35:21 -338.123742 0.019016 BFGS: 156 15:35:21 -338.123576 0.023253 BFGS: 157 15:35:21 -338.124013 0.048800 BFGS: 158 15:35:22 -338.124451 0.073557 BFGS: 159 15:35:22 -338.123467 0.104236 BFGS: 160 15:35:22 -338.125480 0.079243 BFGS: 161 15:35:23 -338.128023 0.042116 BFGS: 162 15:35:23 -338.130775 0.042191 BFGS: 163 15:35:23 -338.131786 0.019748 BFGS: 164 15:35:24 -338.132151 0.017849 BFGS: 165 15:35:24 -338.132390 0.027250 BFGS: 166 15:35:24 -338.132467 0.029549 BFGS: 167 15:35:24 -338.132855 0.040624 BFGS: 168 15:35:25 -338.133528 0.052902 BFGS: 169 15:35:25 -338.135555 0.075744 BFGS: 170 15:35:25 -338.138391 0.099466 BFGS: 171 15:35:25 -338.141353 0.112036 BFGS: 172 15:35:25 -338.144528 0.119462 BFGS: 173 15:35:26 -338.147900 0.122246 BFGS: 174 15:35:26 -338.151366 0.122481 BFGS: 175 15:35:26 -338.154868 0.119666 BFGS: 176 15:35:26 -338.158321 0.115787 BFGS: 177 15:35:26 -338.161674 0.109161 BFGS: 178 15:35:27 -338.164920 0.103603 BFGS: 179 15:35:27 -338.167880 0.095755 BFGS: 180 15:35:27 -338.170897 0.087577 BFGS: 181 15:35:27 -338.173443 0.081304 BFGS: 182 15:35:27 -338.176158 0.069847 BFGS: 183 15:35:27 -338.178262 0.066421 BFGS: 184 15:35:28 -338.180918 0.055629 BFGS: 185 15:35:28 -338.182645 0.052698 BFGS: 186 15:35:28 -338.184847 0.054704 BFGS: 187 15:35:28 -338.186744 0.048398 BFGS: 188 15:35:28 -338.188616 0.053925 BFGS: 189 15:35:29 -338.190715 0.048373 BFGS: 190 15:35:29 -338.192391 0.054059 BFGS: 191 15:35:29 -338.194427 0.050977 BFGS: 192 15:35:30 -338.196307 0.058998 BFGS: 193 15:35:30 -338.198317 0.049992 BFGS: 194 15:35:30 -338.200341 0.060926 BFGS: 195 15:35:31 -338.202372 0.057573 BFGS: 196 15:35:31 -338.204510 0.055678 BFGS: 197 15:35:31 -338.206510 0.063362 BFGS: 198 15:35:31 -338.208575 0.049717 BFGS: 199 15:35:31 -338.210576 0.059144 BFGS: 200 15:35:32 -338.212468 0.053051 BFGS: 201 15:35:32 -338.214295 0.053955 BFGS: 202 15:35:32 -338.216155 0.050148 BFGS: 203 15:35:32 -338.217357 0.053819 BFGS: 204 15:35:33 -338.219167 0.041174 BFGS: 205 15:35:33 -338.220598 0.051200 BFGS: 206 15:35:33 -338.221676 0.072638 BFGS: 207 15:35:34 -338.223188 0.048764 BFGS: 208 15:35:34 -338.224936 0.053838 BFGS: 209 15:35:34 -338.226066 0.054391 BFGS: 210 15:35:34 -338.227429 0.021204 BFGS: 211 15:35:35 -338.228353 0.032475 BFGS: 212 15:35:35 -338.229664 0.031783 BFGS: 213 15:35:35 -338.230040 0.033037 BFGS: 214 15:35:36 -338.230452 0.075329 BFGS: 215 15:35:36 -338.231090 0.034970 BFGS: 216 15:35:36 -338.231180 0.051311 BFGS: 217 15:35:37 -338.232236 0.029410 BFGS: 218 15:35:37 -338.233353 0.029458 BFGS: 219 15:35:37 -338.234189 0.038311 BFGS: 220 15:35:38 -338.234683 0.030633 BFGS: 221 15:35:38 -338.236069 0.041194 BFGS: 222 15:35:38 -338.238660 0.064460 BFGS: 223 15:35:38 -338.241655 0.059400 BFGS: 224 15:35:39 -338.244510 0.051322 BFGS: 225 15:35:39 -338.247322 0.055012 BFGS: 226 15:35:39 -338.250442 0.054873 BFGS: 227 15:35:40 -338.253521 0.048512 BFGS: 228 15:35:40 -338.256620 0.041144 BFGS: 229 15:35:41 -338.258602 0.041274 BFGS: 230 15:35:41 -338.260838 0.064288 BFGS: 231 15:35:42 -338.262086 0.071393 BFGS: 232 15:35:42 -338.263632 0.069312 BFGS: 233 15:35:42 -338.265426 0.055899 BFGS: 234 15:35:43 -338.266758 0.028067 BFGS: 235 15:35:43 -338.266857 0.044617 BFGS: 236 15:35:44 -338.267290 0.019091 BFGS: 237 15:35:44 -338.267334 0.018990 BFGS: 238 15:35:44 -338.267466 0.022837 BFGS: 239 15:35:44 -338.267778 0.019293 BFGS: 240 15:35:44 -338.268377 0.019008 BFGS: 241 15:35:44 -338.269164 0.019184 BFGS: 242 15:35:44 -338.270115 0.026096 BFGS: 243 15:35:44 -338.271309 0.031820 BFGS: 244 15:35:44 -338.272722 0.044813 BFGS: 245 15:35:45 -338.274488 0.068593 BFGS: 246 15:35:45 -338.275732 0.060181 BFGS: 247 15:35:45 -338.277265 0.088042 BFGS: 248 15:35:45 -338.278101 0.056712 BFGS: 249 15:35:45 -338.279278 0.031566 BFGS: 250 15:35:46 -338.280783 0.074504 BFGS: 251 15:35:46 -338.282986 0.061199 BFGS: 252 15:35:46 -338.286248 0.061799 BFGS: 253 15:35:47 -338.288585 0.032582 BFGS: 254 15:35:47 -338.288547 0.078197 BFGS: 255 15:35:48 -338.285664 0.076668 BFGS: 256 15:35:48 -338.288998 0.085893 BFGS: 257 15:35:48 -338.292841 0.065763 BFGS: 258 15:35:49 -338.294474 0.049886 BFGS: 259 15:35:49 -338.297595 0.076119 BFGS: 260 15:35:50 -338.299097 0.029130 BFGS: 261 15:35:50 -338.300424 0.041234 BFGS: 262 15:35:51 -338.300891 0.036174 BFGS: 263 15:35:51 -338.301257 0.026351 BFGS: 264 15:35:52 -338.301552 0.038892 BFGS: 265 15:35:52 -338.302100 0.041374 BFGS: 266 15:35:52 -338.302941 0.049433 BFGS: 267 15:35:53 -338.304011 0.043352 BFGS: 268 15:35:53 -338.305020 0.042678 BFGS: 269 15:35:54 -338.305567 0.034079 BFGS: 270 15:35:54 -338.305636 0.031983 BFGS: 271 15:35:55 -338.305701 0.030118 BFGS: 272 15:35:55 -338.306143 0.025303 BFGS: 273 15:35:55 -338.306874 0.023217 BFGS: 274 15:35:56 -338.307966 0.031690 BFGS: 275 15:35:56 -338.308740 0.022909 BFGS: 276 15:35:56 -338.309116 0.019380 BFGS: 277 15:35:57 -338.309159 0.019298 BFGS: 278 15:35:57 -338.309107 0.019061 BFGS: 279 15:35:58 -338.309043 0.028073 BFGS: 280 15:35:58 -338.309254 0.051424 BFGS: 281 15:35:58 -338.310093 0.067931 BFGS: 282 15:35:59 -338.311390 0.074479 BFGS: 283 15:35:59 -338.313456 0.076818 BFGS: 284 15:36:00 -338.315848 0.073197 BFGS: 285 15:36:00 -338.318787 0.065826 BFGS: 286 15:36:00 -338.321255 0.063798 BFGS: 287 15:36:01 -338.323628 0.050633 BFGS: 288 15:36:01 -338.325615 0.046576 BFGS: 289 15:36:01 -338.327501 0.038009 BFGS: 290 15:36:02 -338.329050 0.036160 BFGS: 291 15:36:02 -338.330522 0.032687 BFGS: 292 15:36:02 -338.331736 0.029205 BFGS: 293 15:36:03 -338.332886 0.025204 BFGS: 294 15:36:03 -338.333852 0.021240 BFGS: 295 15:36:03 -338.334743 0.017138 BFGS: 296 15:36:04 -338.335510 0.015283 BFGS: 297 15:36:04 -338.336204 0.014975 BFGS: 298 15:36:04 -338.336809 0.014305 BFGS: 299 15:36:05 -338.337351 0.013648 BFGS: 300 15:36:05 -338.337822 0.013378 BFGS: 301 15:36:05 -338.338240 0.013150 BFGS: 302 15:36:06 -338.338600 0.012928 BFGS: 303 15:36:06 -338.338920 0.012704 BFGS: 304 15:36:07 -338.339219 0.014175 BFGS: 305 15:36:07 -338.339532 0.015227 BFGS: 306 15:36:08 -338.340235 0.017508 BFGS: 307 15:36:08 -338.341032 0.016975 BFGS: 308 15:36:08 -338.342408 0.018817 BFGS: 309 15:36:09 -338.343893 0.034768 BFGS: 310 15:36:09 -338.345751 0.037421 BFGS: 311 15:36:10 -338.347137 0.044310 BFGS: 312 15:36:10 -338.348222 0.048151 BFGS: 313 15:36:10 -338.349364 0.049406 BFGS: 314 15:36:11 -338.350483 0.047901 BFGS: 315 15:36:11 -338.351685 0.044043 BFGS: 316 15:36:12 -338.352809 0.039096 BFGS: 317 15:36:12 -338.354031 0.033878 BFGS: 318 15:36:12 -338.355098 0.029480 BFGS: 319 15:36:13 -338.356230 0.031435 BFGS: 320 15:36:13 -338.357231 0.027694 BFGS: 321 15:36:13 -338.358212 0.025512 BFGS: 322 15:36:14 -338.359088 0.021085 BFGS: 323 15:36:14 -338.359877 0.016591 BFGS: 324 15:36:14 -338.360547 0.016630 BFGS: 325 15:36:15 -338.361097 0.017258 BFGS: 326 15:36:15 -338.361544 0.018147 BFGS: 327 15:36:15 -338.361911 0.019118 BFGS: 328 15:36:16 -338.362198 0.019910 BFGS: 329 15:36:16 -338.362545 0.020274 BFGS: 330 15:36:16 -338.363045 0.022811 BFGS: 331 15:36:16 -338.363694 0.019146 BFGS: 332 15:36:17 -338.365249 0.020708 BFGS: 333 15:36:17 -338.366300 0.022388 BFGS: 334 15:36:17 -338.366803 0.024027 BFGS: 335 15:36:17 -338.367216 0.022905 BFGS: 336 15:36:18 -338.367600 0.021365 BFGS: 337 15:36:18 -338.367944 0.018862 BFGS: 338 15:36:19 -338.368256 0.016308 BFGS: 339 15:36:19 -338.368520 0.016710 BFGS: 340 15:36:19 -338.368749 0.017143 BFGS: 341 15:36:20 -338.368926 0.017593 BFGS: 342 15:36:20 -338.369073 0.018122 BFGS: 343 15:36:20 -338.369150 0.018413 BFGS: 344 15:36:21 -338.369209 0.018623 BFGS: 345 15:36:21 -338.369504 0.019359 BFGS: 346 15:36:21 -338.369764 0.020884 BFGS: 347 15:36:21 -338.370320 0.025927 BFGS: 348 15:36:22 -338.371184 0.037236 BFGS: 349 15:36:22 -338.372513 0.041659 BFGS: 350 15:36:22 -338.373670 0.048528 BFGS: 351 15:36:23 -338.374713 0.045983 BFGS: 352 15:36:23 -338.375712 0.045861 BFGS: 353 15:36:23 -338.376626 0.041737 BFGS: 354 15:36:24 -338.377407 0.037749 BFGS: 355 15:36:24 -338.377996 0.031125 BFGS: 356 15:36:24 -338.378360 0.022702 BFGS: 357 15:36:25 -338.378507 0.016037 BFGS: 358 15:36:25 -338.378469 0.015909 BFGS: 359 15:36:26 -338.378426 0.015965 BFGS: 360 15:36:26 -338.378408 0.016059 BFGS: 361 15:36:26 -338.378423 0.016190 BFGS: 362 15:36:27 -338.378506 0.016306 BFGS: 363 15:36:27 -338.378683 0.016438 BFGS: 364 15:36:28 -338.379121 0.016842 BFGS: 365 15:36:28 -338.380089 0.028833 BFGS: 366 15:36:29 -338.381438 0.038645 BFGS: 367 15:36:29 -338.382591 0.045410 BFGS: 368 15:36:29 -338.383732 0.049703 BFGS: 369 15:36:30 -338.384882 0.053135 BFGS: 370 15:36:30 -338.386045 0.055614 BFGS: 371 15:36:31 -338.387220 0.057665 BFGS: 372 15:36:31 -338.388403 0.059177 BFGS: 373 15:36:31 -338.389590 0.060423 BFGS: 374 15:36:32 -338.390776 0.061308 BFGS: 375 15:36:32 -338.391960 0.062019 BFGS: 376 15:36:32 -338.393136 0.062467 BFGS: 377 15:36:33 -338.394306 0.062810 BFGS: 378 15:36:33 -338.395465 0.062941 BFGS: 379 15:36:34 -338.396615 0.063035 BFGS: 380 15:36:34 -338.397751 0.062915 BFGS: 381 15:36:34 -338.398880 0.062863 BFGS: 382 15:36:35 -338.399987 0.062486 BFGS: 383 15:36:35 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-338.545353 0.001003 BFGS: 709 15:37:35 -338.545352 0.000997 BFGS: 710 15:37:35 -338.545351 0.000991 BFGS: 711 15:37:35 -338.545351 0.000983 BFGS: 712 15:37:35 -338.545350 0.000973 BFGS: 713 15:37:35 -338.545351 0.000961 BFGS: 714 15:37:35 -338.545352 0.001043 BFGS: 715 15:37:36 -338.545357 0.001396 BFGS: 716 15:37:36 -338.545368 0.001898 BFGS: 717 15:37:36 -338.545391 0.002620 BFGS: 718 15:37:36 -338.545436 0.003837 BFGS: 719 15:37:36 -338.545484 0.004623 BFGS: 720 15:37:36 -338.545522 0.004973 BFGS: 721 15:37:36 -338.545553 0.005034 BFGS: 722 15:37:36 -338.545578 0.004918 BFGS: 723 15:37:36 -338.545596 0.004661 BFGS: 724 15:37:36 -338.545609 0.004305 BFGS: 725 15:37:36 -338.545617 0.003866 BFGS: 726 15:37:37 -338.545620 0.003366 BFGS: 727 15:37:37 -338.545617 0.002815 BFGS: 728 15:37:37 -338.545610 0.002281 BFGS: 729 15:37:37 -338.545597 0.001733 BFGS: 730 15:37:37 -338.545578 0.001144 BFGS: 731 15:37:37 -338.545552 0.000525 BFGS: 732 15:37:37 -338.545536 0.000236 BFGS: 733 15:37:37 -338.545533 0.000161 BFGS: 734 15:37:37 -338.545530 0.000012 BFGS: 735 15:37:37 -338.545531 0.000005 BFGS: 736 15:37:37 -338.545531 0.000002 BFGS: 737 15:37:37 -338.545531 0.000001 BFGS: 738 15:37:38 -338.545531 0.000000 BFGS: 739 15:37:38 -338.545531 0.000000 BFGS: 740 15:37:38 -338.545531 0.000000 BFGS: 741 15:37:38 -338.545531 0.000000 BFGS: 742 15:37:38 -338.545531 0.000000 Minimization converged after 742 steps. Maximum force component: 5.432341907837069e-09 eV/Angstrom Maximum stress component: 4.4468587913583215e-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 6.51498577e-02 4.71417801e-02] [2.42853792e-01 6.51498577e-02 4.52858220e-01] [2.57146208e-01 5.65149858e-01 4.71417801e-02] [7.42853792e-01 5.65149858e-01 4.52858220e-01] [6.16288591e-01 7.56434549e-01 1.81423545e-01] [3.83711409e-01 7.56434549e-01 3.18576455e-01] [1.16288591e-01 2.56434549e-01 1.81423545e-01] [8.83711409e-01 2.56434549e-01 3.18576455e-01] [3.83711409e-01 2.43565451e-01 8.18576455e-01] [6.16288591e-01 2.43565451e-01 6.81423545e-01] [8.83711409e-01 7.43565451e-01 8.18576455e-01] [1.16288591e-01 7.43565451e-01 6.81423545e-01] [2.28324596e-01 9.78757408e-01 3.57322296e-02] [7.71675404e-01 9.78757408e-01 4.64267770e-01] [7.28324596e-01 4.78757408e-01 3.57322296e-02] [2.71675404e-01 4.78757408e-01 4.64267770e-01] [7.71675404e-01 2.12425918e-02 9.64267770e-01] [2.28324596e-01 2.12425918e-02 5.35732230e-01] [2.71675404e-01 5.21242592e-01 9.64267770e-01] [7.28324596e-01 5.21242592e-01 5.35732230e-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 1.14806249e-02 1.38291440e-01] [1.81917214e-01 1.14806249e-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 3.58238674e-02] [3.33684688e-01 1.41445575e-01 4.64176133e-01] [1.66315312e-01 6.41445575e-01 3.58238674e-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] [3.53234077e-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] [3.53234077e-02 8.30159876e-01 6.28072529e-01] [2.28164751e-01 2.27243135e-01 2.07141677e-01] [7.71835249e-01 2.27243135e-01 2.92858323e-01] [7.28164751e-01 7.27243135e-01 2.07141677e-01] [2.71835249e-01 7.27243135e-01 2.92858323e-01] [7.71835249e-01 7.72756865e-01 7.92858323e-01] [2.28164751e-01 7.72756865e-01 7.07141677e-01] [2.71835249e-01 2.72756865e-01 7.92858323e-01] [7.28164751e-01 2.72756865e-01 7.07141677e-01] [5.85742262e-01 8.80684825e-01 1.85994326e-01] [4.14257738e-01 8.80684825e-01 3.14005674e-01] [8.57422619e-02 3.80684825e-01 1.85994326e-01] [9.14257738e-01 3.80684825e-01 3.14005674e-01] [4.14257738e-01 1.19315175e-01 8.14005674e-01] [5.85742262e-01 1.19315175e-01 6.85994326e-01] [9.14257738e-01 6.19315175e-01 8.14005674e-01] [8.57422619e-02 6.19315175e-01 6.85994326e-01] [4.18719877e-16 6.25924820e-01 2.50000000e-01] [5.00000000e-01 1.25924820e-01 2.50000000e-01] [9.25931050e-16 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] [6.75855870e-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] [6.75855870e-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] [4.72187088e-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] [4.72187088e-02 2.70675022e-01 8.83473153e-01] [9.52781291e-01 2.70675022e-01 6.16526847e-01]] cellpar = Cell([[10.070518380066027, 2.34166858566213e-18, 0.4616686120216629], [3.389033587996722e-18, 8.23749265534482, 2.261933649141985e-18], [-4.9449996100620774, 2.1062832316004293e-18, 10.308393681521272]]) forces = [[-3.45600592e-09 3.51005395e-09 1.57763800e-09] [ 3.45600592e-09 3.51005395e-09 -1.57763800e-09] [-3.45600592e-09 3.51005395e-09 1.57763800e-09] [ 3.45600592e-09 3.51005395e-09 -1.57763800e-09] [ 3.45600592e-09 -3.51005395e-09 -1.57763800e-09] [-3.45600592e-09 -3.51005395e-09 1.57763800e-09] [ 3.45600592e-09 -3.51005395e-09 -1.57763800e-09] [-3.45600592e-09 -3.51005395e-09 1.57763800e-09] [-5.43234191e-09 2.42162126e-09 -1.75765728e-09] [ 5.43234191e-09 2.42162126e-09 1.75765728e-09] [-5.43234191e-09 2.42162126e-09 -1.75765728e-09] [ 5.43234191e-09 2.42162126e-09 1.75765728e-09] [ 5.43234191e-09 -2.42162126e-09 1.75765728e-09] [-5.43234191e-09 -2.42162126e-09 -1.75765728e-09] [ 5.43234191e-09 -2.42162126e-09 1.75765728e-09] [-5.43234191e-09 -2.42162126e-09 -1.75765728e-09] [-7.40942253e-10 3.35489241e-10 -1.56160674e-09] [ 7.40942253e-10 3.35489241e-10 1.56160674e-09] [-7.40942253e-10 3.35489241e-10 -1.56160674e-09] [ 7.40942253e-10 3.35489241e-10 1.56160674e-09] [ 7.40942253e-10 -3.35489241e-10 1.56160674e-09] [-7.40942253e-10 -3.35489241e-10 -1.56160674e-09] [ 7.40942253e-10 -3.35489241e-10 1.56160674e-09] [-7.40942253e-10 -3.35489241e-10 -1.56160674e-09] [ 1.65568848e-09 -1.92674071e-09 2.21618146e-09] [-1.65568848e-09 -1.92674071e-09 -2.21618146e-09] [ 1.65568848e-09 -1.92674071e-09 2.21618146e-09] [-1.65568848e-09 -1.92674071e-09 -2.21618146e-09] [-1.65568848e-09 1.92674071e-09 -2.21618146e-09] [ 1.65568848e-09 1.92674071e-09 2.21618146e-09] [-1.65568848e-09 1.92674071e-09 -2.21618146e-09] [ 1.65568848e-09 1.92674071e-09 2.21618146e-09] [ 2.39140950e-09 -1.46538468e-09 -2.23958963e-09] [-2.39140950e-09 -1.46538468e-09 2.23958963e-09] [ 2.39140950e-09 -1.46538468e-09 -2.23958963e-09] [-2.39140950e-09 -1.46538468e-09 2.23958963e-09] [-2.39140950e-09 1.46538468e-09 2.23958963e-09] [ 2.39140950e-09 1.46538468e-09 -2.23958963e-09] [-2.39140950e-09 1.46538468e-09 2.23958963e-09] [ 2.39140950e-09 1.46538468e-09 -2.23958963e-09] [-4.66455757e-11 -5.30179156e-10 -2.83244352e-10] [ 4.66455757e-11 -5.30179156e-10 2.83244352e-10] [-4.66455757e-11 -5.30179156e-10 -2.83244352e-10] [ 4.66455757e-11 -5.30179156e-10 2.83244352e-10] [ 4.66455757e-11 5.30179156e-10 2.83244352e-10] [-4.66455757e-11 5.30179156e-10 -2.83244352e-10] [ 4.66455757e-11 5.30179156e-10 2.83244352e-10] [-4.66455757e-11 5.30179156e-10 -2.83244352e-10] [ 3.17676218e-09 4.33115466e-10 1.34031301e-09] [-3.17676218e-09 4.33115466e-10 -1.34031301e-09] [ 3.17676218e-09 4.33115466e-10 1.34031301e-09] [-3.17676218e-09 4.33115466e-10 -1.34031301e-09] [-3.17676218e-09 -4.33115466e-10 -1.34031301e-09] [ 3.17676218e-09 -4.33115466e-10 1.34031301e-09] [-3.17676218e-09 -4.33115466e-10 -1.34031301e-09] [ 3.17676218e-09 -4.33115466e-10 1.34031301e-09] [ 1.89153729e-09 -2.41696827e-09 9.16017191e-10] [-1.89153729e-09 -2.41696827e-09 -9.16017191e-10] [ 1.89153729e-09 -2.41696827e-09 9.16017191e-10] [-1.89153729e-09 -2.41696827e-09 -9.16017191e-10] [-1.89153729e-09 2.41696827e-09 -9.16017191e-10] [ 1.89153729e-09 2.41696827e-09 9.16017191e-10] [-1.89153729e-09 2.41696827e-09 -9.16017191e-10] [ 1.89153729e-09 2.41696827e-09 9.16017191e-10] [-8.36109106e-28 3.95039915e-10 2.19023756e-27] [ 4.22997559e-27 3.95039915e-10 2.94940504e-28] [-8.79674294e-27 -3.95039915e-10 5.59474792e-28] [-8.29742558e-27 -3.95039915e-10 -4.81406971e-28] [-1.36355078e-09 -1.29876848e-09 6.03812526e-11] [ 1.36355078e-09 -1.29876848e-09 -6.03812526e-11] [-1.36355078e-09 -1.29876848e-09 6.03812526e-11] [ 1.36355078e-09 -1.29876848e-09 -6.03812526e-11] [ 1.36355078e-09 1.29876848e-09 -6.03812526e-11] [-1.36355078e-09 1.29876848e-09 6.03812526e-11] [ 1.36355078e-09 1.29876848e-09 -6.03812526e-11] [-1.36355078e-09 1.29876848e-09 6.03812526e-11] [ 7.76466851e-10 1.46252279e-09 -1.14560773e-09] [-7.76466851e-10 1.46252279e-09 1.14560773e-09] [ 7.76466851e-10 1.46252279e-09 -1.14560773e-09] [-7.76466851e-10 1.46252279e-09 1.14560773e-09] [-7.76466851e-10 -1.46252279e-09 1.14560773e-09] [ 7.76466851e-10 -1.46252279e-09 -1.14560773e-09] [-7.76466851e-10 -1.46252279e-09 1.14560773e-09] [ 7.76466851e-10 -1.46252279e-09 -1.14560773e-09]] stress = [-2.86924116e-11 4.44685879e-11 1.61313605e-11 1.33946433e-30 6.12936641e-12 2.31022062e-29] energy per atom = -3.994390182648029 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0