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_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_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 16:12:35 -29.093343 3.7290 BFGS: 1 16:12:35 -28.245343 7.1606 BFGS: 2 16:12:35 -30.093529 1.4948 BFGS: 3 16:12:35 -30.462810 1.4799 BFGS: 4 16:12:35 -31.143407 1.7000 BFGS: 5 16:12:35 -31.922760 1.8753 BFGS: 6 16:12:35 -32.753894 1.9337 BFGS: 7 16:12:35 -33.530980 1.9699 BFGS: 8 16:12:35 -34.238989 1.9782 BFGS: 9 16:12:35 -34.859600 1.9622 BFGS: 10 16:12:35 -35.397176 1.9323 BFGS: 11 16:12:35 -35.876400 1.9399 BFGS: 12 16:12:35 -36.274425 1.8773 BFGS: 13 16:12:35 -36.593849 1.8235 BFGS: 14 16:12:35 -36.854410 1.7764 BFGS: 15 16:12:35 -37.072175 1.7341 BFGS: 16 16:12:35 -37.259891 1.6954 BFGS: 17 16:12:35 -37.426719 1.6591 BFGS: 18 16:12:35 -37.579269 1.6247 BFGS: 19 16:12:35 -37.722125 1.5915 BFGS: 20 16:12:35 -37.858438 1.5593 BFGS: 21 16:12:35 -37.990330 1.5279 BFGS: 22 16:12:35 -38.119221 1.4970 BFGS: 23 16:12:35 -38.246043 1.4667 BFGS: 24 16:12:35 -38.371404 1.4368 BFGS: 25 16:12:35 -38.495689 1.4074 BFGS: 26 16:12:35 -38.619131 1.3783 BFGS: 27 16:12:36 -38.741864 1.3497 BFGS: 28 16:12:36 -38.863949 1.3214 BFGS: 29 16:12:36 -38.985402 1.2935 BFGS: 30 16:12:36 -39.106204 1.2659 BFGS: 31 16:12:36 -39.226316 1.2388 BFGS: 32 16:12:36 -39.345685 1.2120 BFGS: 33 16:12:36 -39.464248 1.1857 BFGS: 34 16:12:36 -39.581938 1.1597 BFGS: 35 16:12:36 -39.698686 1.1341 BFGS: 36 16:12:36 -39.814423 1.1089 BFGS: 37 16:12:36 -39.929081 1.0841 BFGS: 38 16:12:36 -40.042596 1.0597 BFGS: 39 16:12:36 -40.154904 1.0358 BFGS: 40 16:12:36 -40.265949 1.0122 BFGS: 41 16:12:36 -40.375677 0.9890 BFGS: 42 16:12:36 -40.484039 0.9663 BFGS: 43 16:12:36 -40.590990 0.9439 BFGS: 44 16:12:36 -40.696491 0.9220 BFGS: 45 16:12:36 -40.800505 0.9005 BFGS: 46 16:12:36 -40.903002 0.8793 BFGS: 47 16:12:36 -41.003955 0.8611 BFGS: 48 16:12:36 -41.103341 0.8449 BFGS: 49 16:12:36 -41.201141 0.8289 BFGS: 50 16:12:36 -41.297339 0.8131 BFGS: 51 16:12:36 -41.391924 0.7975 BFGS: 52 16:12:36 -41.484886 0.7821 BFGS: 53 16:12:36 -41.576220 0.7668 BFGS: 54 16:12:36 -41.665923 0.7518 BFGS: 55 16:12:36 -41.753994 0.7369 BFGS: 56 16:12:36 -41.840435 0.7223 BFGS: 57 16:12:36 -41.925251 0.7078 BFGS: 58 16:12:36 -42.008446 0.6935 BFGS: 59 16:12:36 -42.090029 0.6795 BFGS: 60 16:12:36 -42.170009 0.6656 BFGS: 61 16:12:36 -42.248398 0.6519 BFGS: 62 16:12:36 -42.325207 0.6384 BFGS: 63 16:12:36 -42.400451 0.6252 BFGS: 64 16:12:36 -42.474144 0.6121 BFGS: 65 16:12:36 -42.546301 0.5992 BFGS: 66 16:12:36 -42.616939 0.5865 BFGS: 67 16:12:36 -42.686075 0.5740 BFGS: 68 16:12:37 -42.753728 0.5618 BFGS: 69 16:12:37 -42.819916 0.5497 BFGS: 70 16:12:37 -42.884658 0.5378 BFGS: 71 16:12:37 -42.947974 0.5261 BFGS: 72 16:12:37 -43.009883 0.5146 BFGS: 73 16:12:37 -43.070407 0.5032 BFGS: 74 16:12:37 -43.129565 0.4921 BFGS: 75 16:12:37 -43.187379 0.4812 BFGS: 76 16:12:37 -43.243869 0.4704 BFGS: 77 16:12:37 -43.299056 0.4598 BFGS: 78 16:12:37 -43.352962 0.4495 BFGS: 79 16:12:37 -43.405608 0.4393 BFGS: 80 16:12:37 -43.457015 0.4292 BFGS: 81 16:12:37 -43.507204 0.4194 BFGS: 82 16:12:37 -43.556197 0.4097 BFGS: 83 16:12:37 -43.604014 0.4002 BFGS: 84 16:12:37 -43.650677 0.3909 BFGS: 85 16:12:37 -43.696206 0.3817 BFGS: 86 16:12:37 -43.740622 0.3727 BFGS: 87 16:12:37 -43.783946 0.3639 BFGS: 88 16:12:37 -43.826198 0.3552 BFGS: 89 16:12:37 -43.867399 0.3468 BFGS: 90 16:12:37 -43.907568 0.3384 BFGS: 91 16:12:38 -43.946726 0.3302 BFGS: 92 16:12:38 -43.984892 0.3222 BFGS: 93 16:12:38 -44.022085 0.3143 BFGS: 94 16:12:38 -44.058325 0.3066 BFGS: 95 16:12:38 -44.093631 0.2990 BFGS: 96 16:12:38 -44.128022 0.2916 BFGS: 97 16:12:38 -44.161515 0.2843 BFGS: 98 16:12:38 -44.194130 0.2772 BFGS: 99 16:12:38 -44.225884 0.2702 BFGS: 100 16:12:38 -44.256794 0.2633 BFGS: 101 16:12:38 -44.286880 0.2566 BFGS: 102 16:12:38 -44.316157 0.2500 BFGS: 103 16:12:38 -44.344642 0.2435 BFGS: 104 16:12:38 -44.372353 0.2372 BFGS: 105 16:12:38 -44.399306 0.2310 BFGS: 106 16:12:38 -44.425516 0.2249 BFGS: 107 16:12:38 -44.451000 0.2190 BFGS: 108 16:12:38 -44.475774 0.2131 BFGS: 109 16:12:38 -44.499852 0.2074 BFGS: 110 16:12:38 -44.523251 0.2018 BFGS: 111 16:12:38 -44.545984 0.1964 BFGS: 112 16:12:38 -44.568066 0.1910 BFGS: 113 16:12:38 -44.589513 0.1858 BFGS: 114 16:12:38 -44.610337 0.1806 BFGS: 115 16:12:38 -44.630552 0.1756 BFGS: 116 16:12:38 -44.650173 0.1707 BFGS: 117 16:12:38 -44.669213 0.1658 BFGS: 118 16:12:38 -44.687684 0.1611 BFGS: 119 16:12:38 -44.705599 0.1565 BFGS: 120 16:12:38 -44.722972 0.1520 BFGS: 121 16:12:38 -44.739814 0.1476 BFGS: 122 16:12:38 -44.756137 0.1433 BFGS: 123 16:12:38 -44.771955 0.1390 BFGS: 124 16:12:38 -44.787277 0.1349 BFGS: 125 16:12:38 -44.802116 0.1309 BFGS: 126 16:12:38 -44.816483 0.1269 BFGS: 127 16:12:39 -44.830388 0.1230 BFGS: 128 16:12:39 -44.843843 0.1193 BFGS: 129 16:12:39 -44.856859 0.1156 BFGS: 130 16:12:39 -44.869445 0.1120 BFGS: 131 16:12:39 -44.881612 0.1084 BFGS: 132 16:12:39 -44.893369 0.1050 BFGS: 133 16:12:39 -44.904727 0.1016 BFGS: 134 16:12:39 -44.915695 0.0983 BFGS: 135 16:12:39 -44.926282 0.0951 BFGS: 136 16:12:39 -44.936498 0.0920 BFGS: 137 16:12:39 -44.946352 0.0889 BFGS: 138 16:12:39 -44.955852 0.0859 BFGS: 139 16:12:39 -44.965006 0.0830 BFGS: 140 16:12:39 -44.973825 0.0801 BFGS: 141 16:12:39 -44.982315 0.0773 BFGS: 142 16:12:39 -44.990484 0.0746 BFGS: 143 16:12:39 -44.998342 0.0720 BFGS: 144 16:12:39 -45.005895 0.0694 BFGS: 145 16:12:39 -45.013150 0.0669 BFGS: 146 16:12:39 -45.020117 0.0644 BFGS: 147 16:12:39 -45.026801 0.0620 BFGS: 148 16:12:39 -45.033210 0.0597 BFGS: 149 16:12:39 -45.039351 0.0574 BFGS: 150 16:12:39 -45.045231 0.0551 BFGS: 151 16:12:39 -45.050856 0.0530 BFGS: 152 16:12:40 -45.056233 0.0509 BFGS: 153 16:12:40 -45.061369 0.0488 BFGS: 154 16:12:40 -45.066269 0.0468 BFGS: 155 16:12:40 -45.070939 0.0449 BFGS: 156 16:12:40 -45.075387 0.0430 BFGS: 157 16:12:40 -45.079617 0.0411 BFGS: 158 16:12:40 -45.083635 0.0393 BFGS: 159 16:12:40 -45.087448 0.0376 BFGS: 160 16:12:40 -45.091059 0.0359 BFGS: 161 16:12:40 -45.094476 0.0343 BFGS: 162 16:12:40 -45.097702 0.0327 BFGS: 163 16:12:40 -45.100744 0.0311 BFGS: 164 16:12:40 -45.103606 0.0296 BFGS: 165 16:12:40 -45.106293 0.0282 BFGS: 166 16:12:40 -45.108810 0.0267 BFGS: 167 16:12:40 -45.111162 0.0254 BFGS: 168 16:12:40 -45.113353 0.0241 BFGS: 169 16:12:40 -45.115388 0.0228 BFGS: 170 16:12:40 -45.117271 0.0216 BFGS: 171 16:12:40 -45.119007 0.0204 BFGS: 172 16:12:40 -45.120599 0.0193 BFGS: 173 16:12:40 -45.122052 0.0182 BFGS: 174 16:12:40 -45.123370 0.0175 BFGS: 175 16:12:40 -45.124557 0.0167 BFGS: 176 16:12:40 -45.125617 0.0160 BFGS: 177 16:12:40 -45.126554 0.0153 BFGS: 178 16:12:40 -45.127370 0.0146 BFGS: 179 16:12:40 -45.128072 0.0139 BFGS: 180 16:12:40 -45.128660 0.0137 BFGS: 181 16:12:40 -45.129141 0.0136 BFGS: 182 16:12:40 -45.129517 0.0136 BFGS: 183 16:12:41 -45.129793 0.0137 BFGS: 184 16:12:41 -45.129974 0.0137 BFGS: 185 16:12:41 -45.130068 0.0139 BFGS: 186 16:12:41 -45.130097 0.0140 BFGS: 187 16:12:41 -45.130150 0.0141 BFGS: 188 16:12:41 -45.130297 0.0143 BFGS: 189 16:12:41 -45.130615 0.0150 BFGS: 190 16:12:41 -45.131212 0.0173 BFGS: 191 16:12:41 -45.131849 0.0200 BFGS: 192 16:12:41 -45.132140 0.0153 BFGS: 193 16:12:41 -45.132328 0.0127 BFGS: 194 16:12:41 -45.132437 0.0111 BFGS: 195 16:12:41 -45.132476 0.0105 BFGS: 196 16:12:41 -45.132492 0.0108 BFGS: 197 16:12:41 -45.132614 0.0125 BFGS: 198 16:12:41 -45.132826 0.0162 BFGS: 199 16:12:41 -45.133365 0.0260 BFGS: 200 16:12:41 -45.134328 0.0715 BFGS: 201 16:12:41 -45.135387 0.0829 BFGS: 202 16:12:41 -45.136122 0.0878 BFGS: 203 16:12:41 -45.136765 0.0790 BFGS: 204 16:12:41 -45.137344 0.0701 BFGS: 205 16:12:41 -45.137871 0.0619 BFGS: 206 16:12:41 -45.138329 0.0433 BFGS: 207 16:12:41 -45.138699 0.0664 BFGS: 208 16:12:41 -45.139010 0.0260 BFGS: 209 16:12:41 -45.139216 0.0505 BFGS: 210 16:12:41 -45.139365 0.0151 BFGS: 211 16:12:41 -45.139429 0.0118 BFGS: 212 16:12:41 -45.139453 0.0138 BFGS: 213 16:12:41 -45.139466 0.0081 BFGS: 214 16:12:41 -45.139494 0.0070 BFGS: 215 16:12:41 -45.139663 0.0070 BFGS: 216 16:12:41 -45.139978 0.0116 BFGS: 217 16:12:41 -45.140460 0.0151 BFGS: 218 16:12:41 -45.141175 0.0226 BFGS: 219 16:12:41 -45.141727 0.1347 BFGS: 220 16:12:41 -45.142141 0.0568 BFGS: 221 16:12:41 -45.142480 0.0443 BFGS: 222 16:12:41 -45.142863 0.0592 BFGS: 223 16:12:41 -45.143149 0.0389 BFGS: 224 16:12:41 -45.143288 0.0813 BFGS: 225 16:12:41 -45.143600 0.0091 BFGS: 226 16:12:41 -45.143699 0.0516 BFGS: 227 16:12:41 -45.143789 0.0172 BFGS: 228 16:12:41 -45.143832 0.0122 BFGS: 229 16:12:41 -45.143876 0.0208 BFGS: 230 16:12:41 -45.143910 0.0102 BFGS: 231 16:12:41 -45.143923 0.0166 BFGS: 232 16:12:41 -45.143937 0.0110 BFGS: 233 16:12:41 -45.143945 0.0102 BFGS: 234 16:12:41 -45.143960 0.0100 BFGS: 235 16:12:41 -45.143975 0.0177 BFGS: 236 16:12:41 -45.144013 0.0207 BFGS: 237 16:12:41 -45.144084 0.0431 BFGS: 238 16:12:41 -45.144008 0.0578 BFGS: 239 16:12:41 -45.144189 0.0438 BFGS: 240 16:12:41 -45.144245 0.0443 BFGS: 241 16:12:41 -45.144441 0.0333 BFGS: 242 16:12:41 -45.144637 0.0319 BFGS: 243 16:12:41 -45.145010 0.0445 BFGS: 244 16:12:41 -45.142443 0.4235 BFGS: 245 16:12:41 -45.145154 0.0143 BFGS: 246 16:12:41 -45.145242 0.0073 BFGS: 247 16:12:41 -45.145000 0.1615 BFGS: 248 16:12:41 -45.145406 0.0030 BFGS: 249 16:12:41 -45.145500 0.0126 BFGS: 250 16:12:41 -45.144814 0.2078 BFGS: 251 16:12:42 -45.145584 0.0123 BFGS: 252 16:12:42 -45.145638 0.0162 BFGS: 253 16:12:42 -45.145396 0.1510 BFGS: 254 16:12:42 -45.145729 0.0153 BFGS: 255 16:12:42 -45.145776 0.0193 BFGS: 256 16:12:42 -45.145750 0.0961 BFGS: 257 16:12:42 -45.145860 0.0207 BFGS: 258 16:12:42 -45.145891 0.0223 BFGS: 259 16:12:42 -45.145939 0.0531 BFGS: 260 16:12:42 -45.145979 0.0194 BFGS: 261 16:12:42 -45.146008 0.0079 BFGS: 262 16:12:42 -45.146045 0.0158 BFGS: 263 16:12:42 -45.146058 0.0084 BFGS: 264 16:12:42 -45.146067 0.0035 BFGS: 265 16:12:42 -45.146070 0.0017 BFGS: 266 16:12:42 -45.146071 0.0049 BFGS: 267 16:12:42 -45.146070 0.0032 BFGS: 268 16:12:42 -45.146072 0.0027 BFGS: 269 16:12:42 -45.146072 0.0030 BFGS: 270 16:12:42 -45.146083 0.0096 BFGS: 271 16:12:42 -45.146100 0.0138 BFGS: 272 16:12:42 -45.146119 0.0173 BFGS: 273 16:12:42 -45.146136 0.0272 BFGS: 274 16:12:42 -45.146151 0.0057 BFGS: 275 16:12:42 -45.146157 0.0086 BFGS: 276 16:12:42 -45.146159 0.0071 BFGS: 277 16:12:42 -45.146161 0.0024 BFGS: 278 16:12:42 -45.146162 0.0037 BFGS: 279 16:12:42 -45.146164 0.0038 BFGS: 280 16:12:42 -45.146164 0.0034 BFGS: 281 16:12:42 -45.146166 0.0037 BFGS: 282 16:12:42 -45.146167 0.0032 BFGS: 283 16:12:42 -45.146168 0.0052 BFGS: 284 16:12:42 -45.146171 0.0069 BFGS: 285 16:12:42 -45.146177 0.0097 BFGS: 286 16:12:42 -45.146189 0.0043 BFGS: 287 16:12:42 -45.146224 0.0208 BFGS: 288 16:12:42 -45.146039 0.1002 BFGS: 289 16:12:42 -45.146203 0.0625 BFGS: 290 16:12:42 -45.145168 0.2428 BFGS: 291 16:12:42 -45.146253 0.0138 BFGS: 292 16:12:42 -45.146275 0.0306 BFGS: 293 16:12:42 -45.146331 0.0351 BFGS: 294 16:12:42 -45.146415 0.0052 BFGS: 295 16:12:42 -45.146483 0.0405 BFGS: 296 16:12:42 -45.146582 0.0516 BFGS: 297 16:12:42 -45.146662 0.0470 BFGS: 298 16:12:42 -45.146757 0.0494 BFGS: 299 16:12:42 -45.146879 0.0489 BFGS: 300 16:12:42 -45.147032 0.0414 BFGS: 301 16:12:42 -45.147188 0.0333 BFGS: 302 16:12:42 -45.147316 0.0284 BFGS: 303 16:12:42 -45.147406 0.0236 BFGS: 304 16:12:42 -45.147474 0.0292 BFGS: 305 16:12:42 -45.147529 0.0241 BFGS: 306 16:12:42 -45.147573 0.0202 BFGS: 307 16:12:42 -45.147605 0.0144 BFGS: 308 16:12:42 -45.147622 0.0130 BFGS: 309 16:12:42 -45.147631 0.0075 BFGS: 310 16:12:42 -45.147646 0.0119 BFGS: 311 16:12:42 -45.147671 0.0106 BFGS: 312 16:12:42 -45.147730 0.0218 BFGS: 313 16:12:43 -45.147829 0.0215 BFGS: 314 16:12:43 -45.147899 0.0136 BFGS: 315 16:12:43 -45.147893 0.0584 BFGS: 316 16:12:43 -45.147969 0.0137 BFGS: 317 16:12:43 -45.147992 0.0114 BFGS: 318 16:12:43 -45.148044 0.0105 BFGS: 319 16:12:43 -45.148082 0.0199 BFGS: 320 16:12:43 -45.148138 0.0117 BFGS: 321 16:12:43 -45.148208 0.0153 BFGS: 322 16:12:43 -45.148317 0.0190 BFGS: 323 16:12:43 -45.148471 0.0191 BFGS: 324 16:12:43 -45.148551 0.0389 BFGS: 325 16:12:43 -45.148702 0.0421 BFGS: 326 16:12:43 -45.148918 0.0146 BFGS: 327 16:12:43 -45.149038 0.0271 BFGS: 328 16:12:43 -45.149177 0.0289 BFGS: 329 16:12:43 -45.149324 0.0263 BFGS: 330 16:12:43 -45.149469 0.0278 BFGS: 331 16:12:43 -45.149623 0.0248 BFGS: 332 16:12:43 -45.149782 0.0227 BFGS: 333 16:12:43 -45.149945 0.0209 BFGS: 334 16:12:43 -45.150116 0.0175 BFGS: 335 16:12:43 -45.150282 0.0204 BFGS: 336 16:12:43 -45.150470 0.0112 BFGS: 337 16:12:43 -45.150625 0.0203 BFGS: 338 16:12:43 -45.150793 0.0207 BFGS: 339 16:12:43 -45.150961 0.0207 BFGS: 340 16:12:43 -45.151127 0.0192 BFGS: 341 16:12:43 -45.151288 0.0174 BFGS: 342 16:12:43 -45.151442 0.0147 BFGS: 343 16:12:43 -45.151586 0.0132 BFGS: 344 16:12:43 -45.151712 0.0142 BFGS: 345 16:12:43 -45.151825 0.0153 BFGS: 346 16:12:43 -45.151911 0.0185 BFGS: 347 16:12:43 -45.151974 0.0404 BFGS: 348 16:12:43 -45.151965 0.0233 BFGS: 349 16:12:43 -45.152009 0.0346 BFGS: 350 16:12:43 -45.152020 0.0349 BFGS: 351 16:12:43 -45.152206 0.0562 BFGS: 352 16:12:43 -45.152450 0.0848 BFGS: 353 16:12:44 -45.152850 0.1170 BFGS: 354 16:12:44 -45.153519 0.1537 BFGS: 355 16:12:44 -45.154214 0.1796 BFGS: 356 16:12:44 -45.154586 0.1776 BFGS: 357 16:12:44 -45.154901 0.1640 BFGS: 358 16:12:44 -45.155262 0.1423 BFGS: 359 16:12:44 -45.155542 0.1138 BFGS: 360 16:12:44 -45.155840 0.0936 BFGS: 361 16:12:44 -45.156016 0.0709 BFGS: 362 16:12:44 -45.156194 0.0960 BFGS: 363 16:12:44 -45.156357 0.0566 BFGS: 364 16:12:44 -45.156540 0.0797 BFGS: 365 16:12:44 -45.156716 0.0626 BFGS: 366 16:12:44 -45.156914 0.0533 BFGS: 367 16:12:44 -45.157147 0.0401 BFGS: 368 16:12:44 -45.157363 0.0525 BFGS: 369 16:12:44 -45.157345 0.0983 BFGS: 370 16:12:44 -45.157179 0.1796 BFGS: 371 16:12:44 -45.157627 0.0441 BFGS: 372 16:12:44 -45.157685 0.0416 BFGS: 373 16:12:44 -45.157834 0.0484 BFGS: 374 16:12:44 -45.157878 0.0302 BFGS: 375 16:12:44 -45.157936 0.0338 BFGS: 376 16:12:44 -45.157985 0.0218 BFGS: 377 16:12:44 -45.158002 0.0546 BFGS: 378 16:12:44 -45.158039 0.0137 BFGS: 379 16:12:44 -45.158061 0.0162 BFGS: 380 16:12:44 -45.158013 0.0824 BFGS: 381 16:12:44 -45.158095 0.0171 BFGS: 382 16:12:45 -45.158114 0.0192 BFGS: 383 16:12:45 -45.157851 0.1476 BFGS: 384 16:12:45 -45.158150 0.0185 BFGS: 385 16:12:45 -45.158178 0.0203 BFGS: 386 16:12:45 -45.157004 0.2651 BFGS: 387 16:12:45 -45.158216 0.0274 BFGS: 388 16:12:45 -45.158249 0.0222 BFGS: 389 16:12:45 -45.158251 0.1039 BFGS: 390 16:12:45 -45.158358 0.0184 BFGS: 391 16:12:45 -45.158415 0.0088 BFGS: 392 16:12:45 -45.158342 0.1060 BFGS: 393 16:12:45 -45.158477 0.0131 BFGS: 394 16:12:45 -45.158505 0.0197 BFGS: 395 16:12:45 -45.158508 0.1012 BFGS: 396 16:12:45 -45.158592 0.0267 BFGS: 397 16:12:45 -45.158626 0.0266 BFGS: 398 16:12:45 -45.158712 0.0719 BFGS: 399 16:12:45 -45.158784 0.0338 BFGS: 400 16:12:45 -45.158853 0.0331 BFGS: 401 16:12:45 -45.158886 0.0888 BFGS: 402 16:12:45 -45.158972 0.0226 BFGS: 403 16:12:45 -45.159004 0.0072 BFGS: 404 16:12:45 -45.159011 0.0258 BFGS: 405 16:12:45 -45.159020 0.0097 BFGS: 406 16:12:45 -45.159023 0.0084 BFGS: 407 16:12:45 -45.159035 0.0069 BFGS: 408 16:12:45 -45.159037 0.0067 BFGS: 409 16:12:45 -45.159040 0.0073 BFGS: 410 16:12:45 -45.159042 0.0080 BFGS: 411 16:12:45 -45.159047 0.0093 BFGS: 412 16:12:45 -45.159057 0.0136 BFGS: 413 16:12:45 -45.159085 0.0199 BFGS: 414 16:12:45 -45.159148 0.0226 BFGS: 415 16:12:45 -45.159263 0.0318 BFGS: 416 16:12:45 -45.159367 0.0175 BFGS: 417 16:12:45 -45.159286 0.1021 BFGS: 418 16:12:45 -45.159479 0.0108 BFGS: 419 16:12:45 -45.159514 0.0238 BFGS: 420 16:12:45 -45.159580 0.0238 BFGS: 421 16:12:45 -45.159609 0.0238 BFGS: 422 16:12:45 -45.159633 0.0210 BFGS: 423 16:12:45 -45.159679 0.0185 BFGS: 424 16:12:45 -45.159710 0.0135 BFGS: 425 16:12:45 -45.159810 0.0190 BFGS: 426 16:12:45 -45.159897 0.0165 BFGS: 427 16:12:45 -45.159997 0.0341 BFGS: 428 16:12:45 -45.160075 0.0192 BFGS: 429 16:12:45 -45.160170 0.0380 BFGS: 430 16:12:45 -45.160151 0.0732 BFGS: 431 16:12:45 -45.160231 0.0229 BFGS: 432 16:12:45 -45.160252 0.0315 BFGS: 433 16:12:46 -45.160284 0.0566 BFGS: 434 16:12:46 -45.160331 0.0216 BFGS: 435 16:12:46 -45.160362 0.0210 BFGS: 436 16:12:46 -45.160423 0.0197 BFGS: 437 16:12:46 -45.160452 0.0074 BFGS: 438 16:12:46 -45.160433 0.0464 BFGS: 439 16:12:46 -45.160463 0.0112 BFGS: 440 16:12:46 -45.160467 0.0023 BFGS: 441 16:12:46 -45.160469 0.0054 BFGS: 442 16:12:46 -45.160469 0.0031 BFGS: 443 16:12:46 -45.160470 0.0026 BFGS: 444 16:12:46 -45.160470 0.0027 BFGS: 445 16:12:46 -45.160471 0.0029 BFGS: 446 16:12:46 -45.160471 0.0029 BFGS: 447 16:12:46 -45.160472 0.0027 BFGS: 448 16:12:46 -45.160472 0.0023 BFGS: 449 16:12:46 -45.160472 0.0023 BFGS: 450 16:12:46 -45.160472 0.0023 BFGS: 451 16:12:46 -45.160472 0.0024 BFGS: 452 16:12:46 -45.160473 0.0025 BFGS: 453 16:12:46 -45.160474 0.0038 BFGS: 454 16:12:46 -45.160477 0.0066 BFGS: 455 16:12:46 -45.160485 0.0113 BFGS: 456 16:12:46 -45.160508 0.0186 BFGS: 457 16:12:46 -45.160569 0.0293 BFGS: 458 16:12:46 -45.160641 0.0328 BFGS: 459 16:12:46 -45.160721 0.0354 BFGS: 460 16:12:46 -45.160806 0.0331 BFGS: 461 16:12:46 -45.160888 0.0414 BFGS: 462 16:12:46 -45.160975 0.0357 BFGS: 463 16:12:46 -45.161053 0.0363 BFGS: 464 16:12:46 -45.161126 0.0297 BFGS: 465 16:12:46 -45.161189 0.0278 BFGS: 466 16:12:46 -45.161246 0.0211 BFGS: 467 16:12:46 -45.161291 0.0307 BFGS: 468 16:12:46 -45.161333 0.0227 BFGS: 469 16:12:46 -45.161368 0.0288 BFGS: 470 16:12:46 -45.161404 0.0214 BFGS: 471 16:12:46 -45.161438 0.0268 BFGS: 472 16:12:46 -45.161482 0.0122 BFGS: 473 16:12:46 -45.161512 0.0389 BFGS: 474 16:12:46 -45.161565 0.0048 BFGS: 475 16:12:46 -45.161579 0.0219 BFGS: 476 16:12:46 -45.161560 0.0397 BFGS: 477 16:12:46 -45.161577 0.0211 BFGS: 478 16:12:46 -45.161587 0.0159 BFGS: 479 16:12:46 -45.161590 0.0024 BFGS: 480 16:12:46 -45.161592 0.0021 BFGS: 481 16:12:46 -45.161593 0.0036 BFGS: 482 16:12:46 -45.161593 0.0013 BFGS: 483 16:12:46 -45.161593 0.0001 BFGS: 484 16:12:46 -45.161593 0.0001 BFGS: 485 16:12:46 -45.161593 0.0000 BFGS: 486 16:12:46 -45.161593 0.0000 BFGS: 487 16:12:46 -45.161593 0.0000 BFGS: 488 16:12:46 -45.161593 0.0000 BFGS: 489 16:12:46 -45.161593 0.0000 BFGS: 490 16:12:46 -45.161593 0.0000 BFGS: 491 16:12:46 -45.161593 0.0000 BFGS: 492 16:12:46 -45.161593 0.0000 BFGS: 493 16:12:46 -45.161593 0.0000 BFGS: 494 16:12:46 -45.161593 0.0000 BFGS: 495 16:12:46 -45.161593 0.0000 BFGS: 496 16:12:46 -45.161593 0.0000 Minimization converged after 496 steps. Maximum force component: 2.057775313678079e-09 eV/Angstrom Maximum stress component: 1.4073430070406168e-11 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 = [[7.27696883e-01 0.00000000e+00 5.89212469e-01] [2.72303117e-01 1.00000000e+00 4.10787531e-01] [2.27696883e-01 5.00000000e-01 5.89212469e-01] [7.72303117e-01 5.00000000e-01 4.10787531e-01] [7.72303117e-01 4.14887310e-18 4.10787531e-01] [2.27696883e-01 1.00000000e+00 5.89212469e-01] [2.72303117e-01 5.00000000e-01 4.10787531e-01] [7.27696883e-01 5.00000000e-01 5.89212469e-01] [9.77696883e-01 7.50000000e-01 8.92124686e-02] [2.23031175e-02 7.50000000e-01 9.10787531e-01] [4.77696883e-01 2.50000000e-01 8.92124686e-02] [5.22303117e-01 2.50000000e-01 9.10787531e-01] [2.23031175e-02 2.50000000e-01 9.10787531e-01] [9.77696883e-01 2.50000000e-01 8.92124686e-02] [5.22303117e-01 7.50000000e-01 9.10787531e-01] [4.77696883e-01 7.50000000e-01 8.92124686e-02]] cellpar = Cell([[13.48130541760216, -1.0838040697126874e-15, 3.837768496031278], [4.442694828159181e-16, 9.083766678088736, 1.4412850509271321e-15], [-2.5075725099420394, 1.266496791566654e-15, 4.711888319859711]]) forces = [[ 1.21470987e-10 -4.97890788e-26 -1.69342258e-10] [-1.21470987e-10 4.97890788e-26 1.69342258e-10] [ 1.21470987e-10 -4.97890788e-26 -1.69342258e-10] [-1.21470987e-10 4.97890788e-26 1.69342258e-10] [-1.07595715e-10 4.73129140e-26 1.66359425e-10] [ 1.07595715e-10 -4.73129140e-26 -1.66359425e-10] [-1.07595715e-10 4.73129140e-26 1.66359425e-10] [ 1.07595715e-10 -4.73129140e-26 -1.66359425e-10] [-2.05777531e-09 1.66629153e-12 1.52538715e-09] [ 2.05777531e-09 1.66629153e-12 -1.52538715e-09] [-2.05777531e-09 1.66629153e-12 1.52538715e-09] [ 2.05777531e-09 1.66629153e-12 -1.52538715e-09] [ 2.05777531e-09 -1.66629153e-12 -1.52538715e-09] [-2.05777531e-09 -1.66629153e-12 1.52538715e-09] [ 2.05777531e-09 -1.66629153e-12 -1.52538715e-09] [-2.05777531e-09 -1.66629153e-12 1.52538715e-09]] stress = [-1.40734301e-11 -1.11614329e-12 -3.54450949e-12 3.78054015e-28 8.85678809e-12 -2.61774070e-27] energy per atom = -2.7139570188648907 =============================================== 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.