element(s): ['O'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8714', '0.72872376', '0.90691435', '149.5346', '0.035798797', '0.8320927', '0.27785058', '0.13359954', '0.37903066', '0.26389389', '0.84925787'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.7962939 0. 0.76049511] [0.85574896 0. 0.57789838] [0.97022721 0.76389389 0.09119655]] spacegroup = 12 cell = [[9.5678, 0, 0], [0, 6.4648, 0], [-2.4667174184809, 0, 3.7823205228224]] ========================================= Step Time Energy fmax BFGS: 0 15:12:25 -24.509073 4.6013 BFGS: 1 15:12:25 -24.204466 6.8108 BFGS: 2 15:12:25 -25.966149 1.6374 BFGS: 3 15:12:25 -26.549471 1.7689 BFGS: 4 15:12:25 -27.368567 2.1224 BFGS: 5 15:12:25 -28.341847 2.2829 BFGS: 6 15:12:25 -29.250428 2.3609 BFGS: 7 15:12:25 -30.078415 2.3823 BFGS: 8 15:12:25 -30.811173 2.3433 BFGS: 9 15:12:25 -31.437964 2.2392 BFGS: 10 15:12:25 -31.988255 2.0723 BFGS: 11 15:12:25 -32.451869 2.0017 BFGS: 12 15:12:25 -32.825199 1.9417 BFGS: 13 15:12:25 -33.128131 1.8896 BFGS: 14 15:12:25 -33.377755 1.8431 BFGS: 15 15:12:25 -33.589824 1.8007 BFGS: 16 15:12:25 -33.775926 1.7611 BFGS: 17 15:12:25 -33.944479 1.7236 BFGS: 18 15:12:25 -34.101232 1.6875 BFGS: 19 15:12:25 -34.250074 1.6524 BFGS: 20 15:12:25 -34.393581 1.6182 BFGS: 21 15:12:25 -34.533450 1.5847 BFGS: 22 15:12:25 -34.670785 1.5518 BFGS: 23 15:12:25 -34.806302 1.5195 BFGS: 24 15:12:25 -34.940453 1.4876 BFGS: 25 15:12:25 -35.073517 1.4562 BFGS: 26 15:12:25 -35.205655 1.4252 BFGS: 27 15:12:25 -35.336949 1.3947 BFGS: 28 15:12:25 -35.467425 1.3646 BFGS: 29 15:12:25 -35.597075 1.3349 BFGS: 30 15:12:25 -35.725865 1.3057 BFGS: 31 15:12:25 -35.853745 1.2770 BFGS: 32 15:12:25 -35.980654 1.2487 BFGS: 33 15:12:25 -36.106528 1.2208 BFGS: 34 15:12:25 -36.231296 1.1934 BFGS: 35 15:12:25 -36.354891 1.1664 BFGS: 36 15:12:25 -36.477244 1.1399 BFGS: 37 15:12:25 -36.598291 1.1139 BFGS: 38 15:12:25 -36.717969 1.0883 BFGS: 39 15:12:25 -36.836221 1.0631 BFGS: 40 15:12:26 -36.952993 1.0384 BFGS: 41 15:12:26 -37.068236 1.0142 BFGS: 42 15:12:26 -37.181907 0.9904 BFGS: 43 15:12:26 -37.293965 0.9670 BFGS: 44 15:12:26 -37.404377 0.9441 BFGS: 45 15:12:26 -37.513111 0.9217 BFGS: 46 15:12:26 -37.620143 0.8997 BFGS: 47 15:12:26 -37.725450 0.8781 BFGS: 48 15:12:26 -37.829015 0.8612 BFGS: 49 15:12:26 -37.930824 0.8444 BFGS: 50 15:12:26 -38.030868 0.8279 BFGS: 51 15:12:26 -38.129138 0.8116 BFGS: 52 15:12:26 -38.225632 0.7955 BFGS: 53 15:12:26 -38.320349 0.7796 BFGS: 54 15:12:26 -38.413290 0.7639 BFGS: 55 15:12:26 -38.504459 0.7484 BFGS: 56 15:12:26 -38.593864 0.7332 BFGS: 57 15:12:26 -38.681512 0.7181 BFGS: 58 15:12:26 -38.767414 0.7033 BFGS: 59 15:12:26 -38.851582 0.6887 BFGS: 60 15:12:26 -38.934030 0.6743 BFGS: 61 15:12:26 -39.014773 0.6601 BFGS: 62 15:12:26 -39.093827 0.6462 BFGS: 63 15:12:26 -39.171209 0.6324 BFGS: 64 15:12:26 -39.246939 0.6189 BFGS: 65 15:12:26 -39.321034 0.6056 BFGS: 66 15:12:26 -39.393516 0.5925 BFGS: 67 15:12:26 -39.464405 0.5796 BFGS: 68 15:12:26 -39.533722 0.5669 BFGS: 69 15:12:27 -39.601489 0.5544 BFGS: 70 15:12:27 -39.667728 0.5422 BFGS: 71 15:12:27 -39.732463 0.5301 BFGS: 72 15:12:27 -39.795715 0.5183 BFGS: 73 15:12:27 -39.857508 0.5066 BFGS: 74 15:12:27 -39.917865 0.4952 BFGS: 75 15:12:27 -39.976810 0.4839 BFGS: 76 15:12:27 -40.034366 0.4729 BFGS: 77 15:12:27 -40.090557 0.4620 BFGS: 78 15:12:27 -40.145406 0.4514 BFGS: 79 15:12:27 -40.198937 0.4409 BFGS: 80 15:12:27 -40.251173 0.4307 BFGS: 81 15:12:27 -40.302138 0.4206 BFGS: 82 15:12:27 -40.351855 0.4107 BFGS: 83 15:12:27 -40.400346 0.4010 BFGS: 84 15:12:27 -40.447636 0.3914 BFGS: 85 15:12:27 -40.493746 0.3821 BFGS: 86 15:12:27 -40.538699 0.3729 BFGS: 87 15:12:27 -40.582518 0.3639 BFGS: 88 15:12:27 -40.625225 0.3551 BFGS: 89 15:12:27 -40.666842 0.3464 BFGS: 90 15:12:27 -40.707389 0.3379 BFGS: 91 15:12:27 -40.746890 0.3296 BFGS: 92 15:12:27 -40.785365 0.3215 BFGS: 93 15:12:27 -40.822834 0.3135 BFGS: 94 15:12:27 -40.859318 0.3056 BFGS: 95 15:12:27 -40.894839 0.2979 BFGS: 96 15:12:27 -40.929414 0.2904 BFGS: 97 15:12:27 -40.963066 0.2830 BFGS: 98 15:12:27 -40.995812 0.2758 BFGS: 99 15:12:27 -41.027672 0.2687 BFGS: 100 15:12:27 -41.058665 0.2617 BFGS: 101 15:12:27 -41.088809 0.2549 BFGS: 102 15:12:27 -41.118123 0.2482 BFGS: 103 15:12:27 -41.146624 0.2417 BFGS: 104 15:12:27 -41.174331 0.2353 BFGS: 105 15:12:27 -41.201260 0.2290 BFGS: 106 15:12:27 -41.227428 0.2229 BFGS: 107 15:12:28 -41.252853 0.2169 BFGS: 108 15:12:28 -41.277551 0.2110 BFGS: 109 15:12:28 -41.301538 0.2053 BFGS: 110 15:12:28 -41.324830 0.1996 BFGS: 111 15:12:28 -41.347442 0.1941 BFGS: 112 15:12:28 -41.369390 0.1887 BFGS: 113 15:12:28 -41.390689 0.1834 BFGS: 114 15:12:28 -41.411353 0.1783 BFGS: 115 15:12:28 -41.431398 0.1732 BFGS: 116 15:12:28 -41.450836 0.1683 BFGS: 117 15:12:28 -41.469683 0.1634 BFGS: 118 15:12:28 -41.487952 0.1587 BFGS: 119 15:12:28 -41.505656 0.1541 BFGS: 120 15:12:28 -41.522808 0.1495 BFGS: 121 15:12:28 -41.539421 0.1451 BFGS: 122 15:12:28 -41.555508 0.1408 BFGS: 123 15:12:28 -41.571082 0.1366 BFGS: 124 15:12:28 -41.586154 0.1324 BFGS: 125 15:12:28 -41.600736 0.1284 BFGS: 126 15:12:28 -41.614839 0.1244 BFGS: 127 15:12:28 -41.628477 0.1206 BFGS: 128 15:12:28 -41.641658 0.1168 BFGS: 129 15:12:28 -41.654395 0.1131 BFGS: 130 15:12:28 -41.666698 0.1095 BFGS: 131 15:12:28 -41.678578 0.1060 BFGS: 132 15:12:28 -41.690045 0.1025 BFGS: 133 15:12:28 -41.701109 0.0992 BFGS: 134 15:12:28 -41.711779 0.0959 BFGS: 135 15:12:28 -41.722066 0.0927 BFGS: 136 15:12:28 -41.731980 0.0896 BFGS: 137 15:12:28 -41.741528 0.0865 BFGS: 138 15:12:28 -41.750721 0.0835 BFGS: 139 15:12:28 -41.759567 0.0806 BFGS: 140 15:12:28 -41.768075 0.0778 BFGS: 141 15:12:28 -41.776253 0.0750 BFGS: 142 15:12:28 -41.784110 0.0723 BFGS: 143 15:12:28 -41.791653 0.0697 BFGS: 144 15:12:28 -41.798892 0.0671 BFGS: 145 15:12:28 -41.805833 0.0646 BFGS: 146 15:12:28 -41.812484 0.0622 BFGS: 147 15:12:28 -41.818853 0.0598 BFGS: 148 15:12:28 -41.824947 0.0575 BFGS: 149 15:12:28 -41.830773 0.0552 BFGS: 150 15:12:29 -41.836338 0.0530 BFGS: 151 15:12:29 -41.841649 0.0509 BFGS: 152 15:12:29 -41.846713 0.0488 BFGS: 153 15:12:29 -41.851536 0.0468 BFGS: 154 15:12:29 -41.856124 0.0448 BFGS: 155 15:12:29 -41.860485 0.0429 BFGS: 156 15:12:29 -41.864623 0.0410 BFGS: 157 15:12:29 -41.868545 0.0392 BFGS: 158 15:12:29 -41.872257 0.0374 BFGS: 159 15:12:29 -41.875764 0.0357 BFGS: 160 15:12:29 -41.879072 0.0341 BFGS: 161 15:12:29 -41.882187 0.0325 BFGS: 162 15:12:29 -41.885114 0.0309 BFGS: 163 15:12:29 -41.887857 0.0294 BFGS: 164 15:12:29 -41.890424 0.0279 BFGS: 165 15:12:29 -41.892817 0.0265 BFGS: 166 15:12:29 -41.895042 0.0251 BFGS: 167 15:12:29 -41.897105 0.0238 BFGS: 168 15:12:29 -41.899008 0.0226 BFGS: 169 15:12:29 -41.900758 0.0213 BFGS: 170 15:12:29 -41.902359 0.0202 BFGS: 171 15:12:29 -41.903815 0.0190 BFGS: 172 15:12:29 -41.905130 0.0180 BFGS: 173 15:12:29 -41.906308 0.0170 BFGS: 174 15:12:29 -41.907355 0.0160 BFGS: 175 15:12:29 -41.908272 0.0151 BFGS: 176 15:12:29 -41.909066 0.0146 BFGS: 177 15:12:29 -41.909739 0.0144 BFGS: 178 15:12:29 -41.910296 0.0143 BFGS: 179 15:12:29 -41.910740 0.0142 BFGS: 180 15:12:29 -41.911076 0.0142 BFGS: 181 15:12:29 -41.911308 0.0142 BFGS: 182 15:12:29 -41.911442 0.0143 BFGS: 183 15:12:29 -41.911487 0.0145 BFGS: 184 15:12:29 -41.911507 0.0146 BFGS: 185 15:12:29 -41.911625 0.0150 BFGS: 186 15:12:29 -41.911844 0.0156 BFGS: 187 15:12:29 -41.912344 0.0172 BFGS: 188 15:12:29 -41.913059 0.0244 BFGS: 189 15:12:29 -41.913484 0.0203 BFGS: 190 15:12:29 -41.913737 0.0145 BFGS: 191 15:12:29 -41.913891 0.0106 BFGS: 192 15:12:29 -41.913964 0.0166 BFGS: 193 15:12:29 -41.913988 0.0175 BFGS: 194 15:12:29 -41.914101 0.0144 BFGS: 195 15:12:29 -41.914315 0.0120 BFGS: 196 15:12:29 -41.914799 0.0144 BFGS: 197 15:12:29 -41.915763 0.0370 BFGS: 198 15:12:29 -41.916926 0.0507 BFGS: 199 15:12:29 -41.917986 0.0750 BFGS: 200 15:12:29 -41.918764 0.0735 BFGS: 201 15:12:29 -41.919399 0.0750 BFGS: 202 15:12:29 -41.919939 0.0666 BFGS: 203 15:12:29 -41.920392 0.0614 BFGS: 204 15:12:29 -41.920765 0.0506 BFGS: 205 15:12:29 -41.921056 0.0421 BFGS: 206 15:12:29 -41.921265 0.0316 BFGS: 207 15:12:29 -41.921390 0.0167 BFGS: 208 15:12:29 -41.921423 0.0152 BFGS: 209 15:12:29 -41.921440 0.0111 BFGS: 210 15:12:29 -41.921456 0.0071 BFGS: 211 15:12:29 -41.921473 0.0103 BFGS: 212 15:12:30 -41.921520 0.0127 BFGS: 213 15:12:30 -41.921604 0.0179 BFGS: 214 15:12:30 -41.921825 0.0142 BFGS: 215 15:12:30 -41.922185 0.0268 BFGS: 216 15:12:30 -41.922755 0.0709 BFGS: 217 15:12:30 -41.923270 0.0596 BFGS: 218 15:12:30 -41.923727 0.0639 BFGS: 219 15:12:30 -41.924079 0.0396 BFGS: 220 15:12:30 -41.924365 0.0580 BFGS: 221 15:12:30 -41.924578 0.0412 BFGS: 222 15:12:30 -41.924728 0.0403 BFGS: 223 15:12:30 -41.924832 0.0236 BFGS: 224 15:12:30 -41.924894 0.0351 BFGS: 225 15:12:30 -41.924987 0.0153 BFGS: 226 15:12:30 -41.925116 0.0357 BFGS: 227 15:12:30 -41.925312 0.0128 BFGS: 228 15:12:30 -41.925349 0.0066 BFGS: 229 15:12:30 -41.925351 0.0182 BFGS: 230 15:12:30 -41.925368 0.0066 BFGS: 231 15:12:30 -41.925378 0.0107 BFGS: 232 15:12:30 -41.925407 0.0139 BFGS: 233 15:12:30 -41.925421 0.0108 BFGS: 234 15:12:30 -41.925443 0.0138 BFGS: 235 15:12:30 -41.925496 0.0221 BFGS: 236 15:12:30 -41.925579 0.0296 BFGS: 237 15:12:30 -41.925683 0.0479 BFGS: 238 15:12:30 -41.925836 0.0393 BFGS: 239 15:12:30 -41.926403 0.0619 BFGS: 240 15:12:30 -41.926601 0.1112 BFGS: 241 15:12:30 -41.926796 0.0478 BFGS: 242 15:12:30 -41.926877 0.0602 BFGS: 243 15:12:30 -41.850156 2.1635 BFGS: 244 15:12:30 -41.926995 0.0674 BFGS: 245 15:12:30 -41.927059 0.0167 BFGS: 246 15:12:30 -41.927166 0.0158 BFGS: 247 15:12:30 -41.927025 0.1150 BFGS: 248 15:12:30 -41.927279 0.0151 BFGS: 249 15:12:30 -41.927333 0.0031 BFGS: 250 15:12:30 -41.926321 0.2142 BFGS: 251 15:12:30 -41.927359 0.0041 BFGS: 252 15:12:30 -41.927379 0.0038 BFGS: 253 15:12:30 -41.926647 0.1768 BFGS: 254 15:12:30 -41.927401 0.0047 BFGS: 255 15:12:30 -41.927417 0.0043 BFGS: 256 15:12:30 -41.926890 0.1458 BFGS: 257 15:12:30 -41.927434 0.0046 BFGS: 258 15:12:30 -41.927446 0.0040 BFGS: 259 15:12:30 -41.927284 0.0857 BFGS: 260 15:12:30 -41.927462 0.0036 BFGS: 261 15:12:30 -41.927472 0.0026 BFGS: 262 15:12:30 -41.927468 0.0323 BFGS: 263 15:12:30 -41.927485 0.0064 BFGS: 264 15:12:30 -41.927489 0.0082 BFGS: 265 15:12:30 -41.927494 0.0121 BFGS: 266 15:12:30 -41.927496 0.0090 BFGS: 267 15:12:30 -41.927502 0.0032 BFGS: 268 15:12:30 -41.927503 0.0033 BFGS: 269 15:12:30 -41.927503 0.0039 BFGS: 270 15:12:30 -41.927504 0.0042 BFGS: 271 15:12:30 -41.927507 0.0055 BFGS: 272 15:12:30 -41.927512 0.0064 BFGS: 273 15:12:30 -41.927524 0.0135 BFGS: 274 15:12:30 -41.927530 0.0153 BFGS: 275 15:12:30 -41.927562 0.0221 BFGS: 276 15:12:30 -41.927587 0.0191 BFGS: 277 15:12:30 -41.927623 0.0140 BFGS: 278 15:12:30 -41.927633 0.0265 BFGS: 279 15:12:30 -41.927689 0.0035 BFGS: 280 15:12:30 -41.927598 0.0734 BFGS: 281 15:12:30 -41.927699 0.0038 BFGS: 282 15:12:30 -41.927703 0.0039 BFGS: 283 15:12:30 -41.927709 0.0112 BFGS: 284 15:12:30 -41.927712 0.0077 BFGS: 285 15:12:30 -41.927716 0.0044 BFGS: 286 15:12:30 -41.927722 0.0094 BFGS: 287 15:12:30 -41.927730 0.0056 BFGS: 288 15:12:30 -41.927737 0.0041 BFGS: 289 15:12:30 -41.927753 0.0121 BFGS: 290 15:12:30 -41.927772 0.0123 BFGS: 291 15:12:30 -41.927784 0.0243 BFGS: 292 15:12:30 -41.927650 0.1171 BFGS: 293 15:12:30 -41.927841 0.0056 BFGS: 294 15:12:30 -41.927822 0.0536 BFGS: 295 15:12:30 -41.927849 0.0311 BFGS: 296 15:12:30 -41.927865 0.0219 BFGS: 297 15:12:30 -41.927883 0.0125 BFGS: 298 15:12:30 -41.927963 0.0234 BFGS: 299 15:12:30 -41.928041 0.0834 BFGS: 300 15:12:30 -41.928149 0.0467 BFGS: 301 15:12:30 -41.928230 0.0292 BFGS: 302 15:12:30 -41.928301 0.0138 BFGS: 303 15:12:30 -41.928352 0.0637 BFGS: 304 15:12:30 -41.928388 0.0319 BFGS: 305 15:12:30 -41.928418 0.0201 BFGS: 306 15:12:31 -41.928588 0.0344 BFGS: 307 15:12:31 -41.928657 0.0710 BFGS: 308 15:12:31 -41.928738 0.0389 BFGS: 309 15:12:31 -41.928807 0.0363 BFGS: 310 15:12:31 -41.928850 0.0131 BFGS: 311 15:12:31 -41.928886 0.0110 BFGS: 312 15:12:31 -41.928886 0.0398 BFGS: 313 15:12:31 -41.928909 0.0089 BFGS: 314 15:12:31 -41.928913 0.0064 BFGS: 315 15:12:31 -41.928916 0.0040 BFGS: 316 15:12:31 -41.928918 0.0038 BFGS: 317 15:12:31 -41.928924 0.0076 BFGS: 318 15:12:31 -41.928934 0.0139 BFGS: 319 15:12:31 -41.928960 0.0189 BFGS: 320 15:12:31 -41.929010 0.0260 BFGS: 321 15:12:31 -41.929062 0.0263 BFGS: 322 15:12:31 -41.929115 0.0467 BFGS: 323 15:12:31 -41.929169 0.0325 BFGS: 324 15:12:31 -41.929229 0.0320 BFGS: 325 15:12:31 -41.929304 0.0340 BFGS: 326 15:12:31 -41.929393 0.0355 BFGS: 327 15:12:31 -41.929494 0.0366 BFGS: 328 15:12:31 -41.929608 0.0377 BFGS: 329 15:12:31 -41.929736 0.0386 BFGS: 330 15:12:31 -41.929877 0.0397 BFGS: 331 15:12:31 -41.930033 0.0405 BFGS: 332 15:12:31 -41.930208 0.0428 BFGS: 333 15:12:31 -41.930397 0.0471 BFGS: 334 15:12:31 -41.930616 0.0480 BFGS: 335 15:12:31 -41.930848 0.0483 BFGS: 336 15:12:31 -41.931135 0.0541 BFGS: 337 15:12:31 -41.931487 0.0580 BFGS: 338 15:12:31 -41.932012 0.0701 BFGS: 339 15:12:31 -41.932796 0.0764 BFGS: 340 15:12:31 -41.933243 0.0982 BFGS: 341 15:12:31 -41.933910 0.0628 BFGS: 342 15:12:31 -41.934110 0.0647 BFGS: 343 15:12:31 -41.934304 0.0488 BFGS: 344 15:12:31 -41.934421 0.0605 BFGS: 345 15:12:31 -41.934510 0.0555 BFGS: 346 15:12:31 -41.934552 0.0305 BFGS: 347 15:12:31 -41.934583 0.0128 BFGS: 348 15:12:31 -41.934604 0.0051 BFGS: 349 15:12:31 -41.934608 0.0050 BFGS: 350 15:12:31 -41.934609 0.0048 BFGS: 351 15:12:31 -41.934612 0.0047 BFGS: 352 15:12:31 -41.934614 0.0048 BFGS: 353 15:12:31 -41.934617 0.0049 BFGS: 354 15:12:31 -41.934620 0.0049 BFGS: 355 15:12:31 -41.934624 0.0051 BFGS: 356 15:12:31 -41.934626 0.0051 BFGS: 357 15:12:31 -41.934628 0.0046 BFGS: 358 15:12:31 -41.934629 0.0047 BFGS: 359 15:12:31 -41.934630 0.0052 BFGS: 360 15:12:31 -41.934631 0.0068 BFGS: 361 15:12:31 -41.934636 0.0089 BFGS: 362 15:12:31 -41.934647 0.0120 BFGS: 363 15:12:31 -41.934675 0.0151 BFGS: 364 15:12:31 -41.934743 0.0191 BFGS: 365 15:12:31 -41.934848 0.0259 BFGS: 366 15:12:31 -41.934961 0.0135 BFGS: 367 15:12:31 -41.935072 0.0436 BFGS: 368 15:12:31 -41.935179 0.0316 BFGS: 369 15:12:31 -41.935288 0.0324 BFGS: 370 15:12:31 -41.935398 0.0395 BFGS: 371 15:12:31 -41.935499 0.0449 BFGS: 372 15:12:31 -41.935596 0.0537 BFGS: 373 15:12:31 -41.935693 0.0585 BFGS: 374 15:12:31 -41.935811 0.0693 BFGS: 375 15:12:31 -41.935966 0.0722 BFGS: 376 15:12:31 -41.936184 0.0721 BFGS: 377 15:12:31 -41.936426 0.0544 BFGS: 378 15:12:31 -41.936628 0.0233 BFGS: 379 15:12:31 -41.936755 0.0153 BFGS: 380 15:12:32 -41.936849 0.0220 BFGS: 381 15:12:32 -41.936935 0.0284 BFGS: 382 15:12:32 -41.937019 0.0326 BFGS: 383 15:12:32 -41.937106 0.0365 BFGS: 384 15:12:32 -41.937191 0.0392 BFGS: 385 15:12:32 -41.937281 0.0448 BFGS: 386 15:12:32 -41.937358 0.0458 BFGS: 387 15:12:32 -41.937440 0.0467 BFGS: 388 15:12:32 -41.937532 0.0507 BFGS: 389 15:12:32 -41.937627 0.0308 BFGS: 390 15:12:32 -41.937623 0.1067 BFGS: 391 15:12:32 -41.937740 0.0318 BFGS: 392 15:12:32 -41.937793 0.0226 BFGS: 393 15:12:32 -41.937846 0.0141 BFGS: 394 15:12:32 -41.937911 0.0135 BFGS: 395 15:12:32 -41.937991 0.0357 BFGS: 396 15:12:32 -41.938038 0.0325 BFGS: 397 15:12:32 -41.938107 0.0286 BFGS: 398 15:12:32 -41.938158 0.0178 BFGS: 399 15:12:32 -41.938190 0.0263 BFGS: 400 15:12:32 -41.938216 0.0142 BFGS: 401 15:12:32 -41.938231 0.0258 BFGS: 402 15:12:32 -41.938243 0.0054 BFGS: 403 15:12:32 -41.938249 0.0054 BFGS: 404 15:12:32 -41.938251 0.0061 BFGS: 405 15:12:32 -41.938252 0.0054 BFGS: 406 15:12:32 -41.938253 0.0053 BFGS: 407 15:12:32 -41.938255 0.0056 BFGS: 408 15:12:32 -41.938260 0.0063 BFGS: 409 15:12:32 -41.938262 0.0066 BFGS: 410 15:12:32 -41.938264 0.0054 BFGS: 411 15:12:32 -41.938264 0.0054 BFGS: 412 15:12:32 -41.938264 0.0054 BFGS: 413 15:12:32 -41.938265 0.0054 BFGS: 414 15:12:32 -41.938266 0.0054 BFGS: 415 15:12:32 -41.938268 0.0055 BFGS: 416 15:12:32 -41.938275 0.0100 BFGS: 417 15:12:32 -41.938293 0.0162 BFGS: 418 15:12:32 -41.938336 0.0209 BFGS: 419 15:12:32 -41.938398 0.0217 BFGS: 420 15:12:32 -41.938475 0.0141 BFGS: 421 15:12:32 -41.938569 0.0170 BFGS: 422 15:12:32 -41.938670 0.0136 BFGS: 423 15:12:32 -41.938791 0.0162 BFGS: 424 15:12:32 -41.938931 0.0176 BFGS: 425 15:12:32 -41.939077 0.0158 BFGS: 426 15:12:32 -41.939210 0.0232 BFGS: 427 15:12:32 -41.939352 0.0212 BFGS: 428 15:12:32 -41.939491 0.0183 BFGS: 429 15:12:32 -41.939625 0.0187 BFGS: 430 15:12:32 -41.939760 0.0154 BFGS: 431 15:12:32 -41.939890 0.0171 BFGS: 432 15:12:32 -41.940022 0.0138 BFGS: 433 15:12:32 -41.940148 0.0153 BFGS: 434 15:12:32 -41.940276 0.0132 BFGS: 435 15:12:32 -41.940400 0.0139 BFGS: 436 15:12:32 -41.940523 0.0125 BFGS: 437 15:12:32 -41.940644 0.0127 BFGS: 438 15:12:32 -41.940764 0.0116 BFGS: 439 15:12:32 -41.940882 0.0118 BFGS: 440 15:12:32 -41.940998 0.0108 BFGS: 441 15:12:32 -41.941112 0.0109 BFGS: 442 15:12:32 -41.941224 0.0101 BFGS: 443 15:12:32 -41.941334 0.0101 BFGS: 444 15:12:32 -41.941442 0.0095 BFGS: 445 15:12:32 -41.941548 0.0093 BFGS: 446 15:12:32 -41.941652 0.0090 BFGS: 447 15:12:32 -41.941754 0.0084 BFGS: 448 15:12:32 -41.941853 0.0085 BFGS: 449 15:12:32 -41.941950 0.0074 BFGS: 450 15:12:32 -41.942044 0.0083 BFGS: 451 15:12:32 -41.942138 0.0060 BFGS: 452 15:12:32 -41.942226 0.0084 BFGS: 453 15:12:32 -41.942315 0.0055 BFGS: 454 15:12:32 -41.942398 0.0072 BFGS: 455 15:12:32 -41.942481 0.0057 BFGS: 456 15:12:32 -41.942560 0.0062 BFGS: 457 15:12:32 -41.942637 0.0056 BFGS: 458 15:12:32 -41.942710 0.0056 BFGS: 459 15:12:32 -41.942781 0.0056 BFGS: 460 15:12:32 -41.942849 0.0050 BFGS: 461 15:12:32 -41.942914 0.0056 BFGS: 462 15:12:32 -41.942976 0.0045 BFGS: 463 15:12:32 -41.943035 0.0055 BFGS: 464 15:12:32 -41.943091 0.0046 BFGS: 465 15:12:32 -41.943144 0.0056 BFGS: 466 15:12:32 -41.943193 0.0047 BFGS: 467 15:12:32 -41.943240 0.0057 BFGS: 468 15:12:32 -41.943282 0.0049 BFGS: 469 15:12:32 -41.943322 0.0059 BFGS: 470 15:12:32 -41.943358 0.0051 BFGS: 471 15:12:32 -41.943391 0.0063 BFGS: 472 15:12:32 -41.943420 0.0053 BFGS: 473 15:12:32 -41.943445 0.0068 BFGS: 474 15:12:32 -41.943467 0.0057 BFGS: 475 15:12:32 -41.943485 0.0073 BFGS: 476 15:12:32 -41.943500 0.0063 BFGS: 477 15:12:32 -41.943511 0.0080 BFGS: 478 15:12:32 -41.943518 0.0071 BFGS: 479 15:12:33 -41.943522 0.0098 BFGS: 480 15:12:33 -41.943524 0.0083 BFGS: 481 15:12:33 -41.943529 0.0084 BFGS: 482 15:12:33 -41.943544 0.0054 BFGS: 483 15:12:33 -41.943575 0.0081 BFGS: 484 15:12:33 -41.943609 0.0305 BFGS: 485 15:12:33 -41.943645 0.0254 BFGS: 486 15:12:33 -41.943674 0.0183 BFGS: 487 15:12:33 -41.943693 0.0199 BFGS: 488 15:12:33 -41.943709 0.0048 BFGS: 489 15:12:33 -41.943716 0.0171 BFGS: 490 15:12:33 -41.943722 0.0098 BFGS: 491 15:12:33 -41.943734 0.0035 BFGS: 492 15:12:33 -41.943747 0.0081 BFGS: 493 15:12:33 -41.943750 0.0162 BFGS: 494 15:12:33 -41.943754 0.0081 BFGS: 495 15:12:33 -41.943756 0.0028 BFGS: 496 15:12:33 -41.943758 0.0017 BFGS: 497 15:12:33 -41.943758 0.0002 BFGS: 498 15:12:33 -41.943758 0.0011 BFGS: 499 15:12:33 -41.943758 0.0016 BFGS: 500 15:12:33 -41.943758 0.0018 BFGS: 501 15:12:33 -41.943758 0.0012 BFGS: 502 15:12:33 -41.943759 0.0005 BFGS: 503 15:12:33 -41.943759 0.0002 BFGS: 504 15:12:33 -41.943759 0.0003 BFGS: 505 15:12:33 -41.943759 0.0001 BFGS: 506 15:12:33 -41.943759 0.0000 BFGS: 507 15:12:33 -41.943759 0.0000 BFGS: 508 15:12:33 -41.943759 0.0000 BFGS: 509 15:12:33 -41.943759 0.0000 BFGS: 510 15:12:33 -41.943759 0.0000 Minimization converged after 510 steps. Maximum force component: 2.1854933001670006e-09 eV/Angstrom Maximum stress component: 6.923220333296731e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[7.27573109e-01 0.00000000e+00 5.89707563e-01] [2.72426891e-01 1.00000000e+00 4.10292437e-01] [2.27573109e-01 5.00000000e-01 5.89707563e-01] [7.72426891e-01 5.00000000e-01 4.10292437e-01] [7.72426891e-01 4.14887310e-18 4.10292437e-01] [2.27573109e-01 1.00000000e+00 5.89707563e-01] [2.72426891e-01 5.00000000e-01 4.10292437e-01] [7.27573109e-01 5.00000000e-01 5.89707563e-01] [9.77573109e-01 7.50000000e-01 8.97075633e-02] [2.24268908e-02 7.50000000e-01 9.10292437e-01] [4.77573109e-01 2.50000000e-01 8.97075633e-02] [5.22426891e-01 2.50000000e-01 9.10292437e-01] [2.24268908e-02 2.50000000e-01 9.10292437e-01] [9.77573109e-01 2.50000000e-01 8.97075633e-02] [5.22426891e-01 7.50000000e-01 9.10292437e-01] [4.77573109e-01 7.50000000e-01 8.97075633e-02]] cellpar = Cell([[13.858883203021644, -6.425115669544873e-16, 1.9403261160206682], [2.144685279079639e-16, 9.053886180356713, 1.1564982012330135e-15], [-1.8510201879199262, 1.0201405823223214e-15, 5.003887260436857]]) forces = [[-2.08950165e-09 4.86278226e-25 1.90098025e-09] [ 2.08950165e-09 -4.86278228e-25 -1.90098025e-09] [-2.08950165e-09 4.86278224e-25 1.90098025e-09] [ 2.08950165e-09 -4.86278228e-25 -1.90098025e-09] [ 2.18549330e-09 -4.72822485e-25 -1.78667658e-09] [-2.18549330e-09 4.72822485e-25 1.78667658e-09] [ 2.18549330e-09 -4.72822485e-25 -1.78667658e-09] [-2.18549330e-09 4.72822485e-25 1.78667658e-09] [ 9.67518819e-10 8.58034823e-11 -8.35719017e-10] [-9.67518819e-10 8.58034823e-11 8.35719017e-10] [ 9.67518819e-10 8.58034823e-11 -8.35719017e-10] [-9.67518819e-10 8.58034823e-11 8.35719017e-10] [-9.67518819e-10 -8.58034823e-11 8.35719017e-10] [ 9.67518819e-10 -8.58034823e-11 -8.35719017e-10] [-9.67518819e-10 -8.58034823e-11 8.35719017e-10] [ 9.67518819e-10 -8.58034823e-11 -8.35719017e-10]] stress = [-5.18982280e-12 8.72568039e-13 -4.68104003e-12 7.87597401e-28 6.92322033e-12 -1.60893628e-27] energy per atom = -2.512832616964163 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC16_12_2ij, while relaxed is A_hR2_166_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.