element(s): ['Cl', 'O'] AFLOW prototype label: A2B_tI24_141_h_e Parameter names: ['a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9676', '1.2305964', '0.094491096', '0.43054064', '0.19196707'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'O'] representative atom coordinates = [[0. 0.18054064 0.31696707] [0. 0. 0.2194911 ]] spacegroup = 141 cell = [[7.9676, 0, 0], [0, 7.9676, 0], [0, 0, 9.8049]] ========================================= Step Time Energy fmax BFGS: 0 16:09:35 62.687360 8.0407 BFGS: 1 16:09:35 53.812977 6.8188 BFGS: 2 16:09:35 46.768481 5.7692 BFGS: 3 16:09:35 41.119041 4.8533 BFGS: 4 16:09:35 36.564407 4.0471 BFGS: 5 16:09:35 32.886276 3.3357 BFGS: 6 16:09:35 30.106029 2.8018 BFGS: 7 16:09:35 28.028720 2.6742 BFGS: 8 16:09:35 26.421345 2.5560 BFGS: 9 16:09:35 25.134347 2.4555 BFGS: 10 16:09:35 24.068792 2.4028 BFGS: 11 16:09:36 23.158017 2.3570 BFGS: 12 16:09:36 22.360074 2.3157 BFGS: 13 16:09:36 21.652400 2.2775 BFGS: 14 16:09:36 21.010288 2.2413 BFGS: 15 16:09:36 20.417197 2.2063 BFGS: 16 16:09:36 19.862058 2.1717 BFGS: 17 16:09:36 19.337486 2.1374 BFGS: 18 16:09:36 18.838590 2.1032 BFGS: 19 16:09:36 18.362186 2.0688 BFGS: 20 16:09:36 17.906252 2.0344 BFGS: 21 16:09:36 17.469556 1.9998 BFGS: 22 16:09:36 17.051392 1.9651 BFGS: 23 16:09:36 16.651376 1.9305 BFGS: 24 16:09:36 16.269308 1.8959 BFGS: 25 16:09:36 15.905054 1.8614 BFGS: 26 16:09:36 15.558465 1.8272 BFGS: 27 16:09:36 15.229316 1.7934 BFGS: 28 16:09:36 14.917263 1.7600 BFGS: 29 16:09:36 14.621818 1.7272 BFGS: 30 16:09:36 14.342339 1.6949 BFGS: 31 16:09:36 14.078037 1.6634 BFGS: 32 16:09:36 13.827986 1.6326 BFGS: 33 16:09:36 13.591156 1.6025 BFGS: 34 16:09:36 13.357670 1.5733 BFGS: 35 16:09:36 13.134252 1.5446 BFGS: 36 16:09:36 12.920355 1.5167 BFGS: 37 16:09:36 12.714794 1.4895 BFGS: 38 16:09:36 12.516355 1.4629 BFGS: 39 16:09:36 12.323754 1.4370 BFGS: 40 16:09:36 12.135579 1.4117 BFGS: 41 16:09:36 11.950203 1.3869 BFGS: 42 16:09:36 11.765690 1.3625 BFGS: 43 16:09:36 11.581666 1.3387 BFGS: 44 16:09:36 11.396053 1.3153 BFGS: 45 16:09:36 11.203279 1.2922 BFGS: 46 16:09:36 10.991169 1.2689 BFGS: 47 16:09:36 10.726420 1.2448 BFGS: 48 16:09:36 10.285490 1.5032 BFGS: 49 16:09:36 9.383746 2.4765 BFGS: 50 16:09:36 8.168871 3.2430 BFGS: 51 16:09:36 6.750508 3.5280 BFGS: 52 16:09:36 5.354870 3.1372 BFGS: 53 16:09:36 4.179846 2.7587 BFGS: 54 16:09:36 2.207978 8.9445 BFGS: 55 16:09:36 -4.754711 22.8952 BFGS: 56 16:09:36 -11.162224 8.4792 BFGS: 57 16:09:36 -12.416033 1.0377 BFGS: 58 16:09:36 -12.562428 1.0214 BFGS: 59 16:09:36 -12.679203 1.1577 BFGS: 60 16:09:36 -12.795433 1.5271 BFGS: 61 16:09:36 -12.912928 1.7708 BFGS: 62 16:09:36 -13.031485 1.9405 BFGS: 63 16:09:36 -13.150705 2.0607 BFGS: 64 16:09:36 -13.270211 2.1457 BFGS: 65 16:09:36 -13.389674 2.2044 BFGS: 66 16:09:36 -13.508815 2.2429 BFGS: 67 16:09:36 -13.627397 2.2658 BFGS: 68 16:09:36 -13.745220 2.2766 BFGS: 69 16:09:36 -13.862120 2.2778 BFGS: 70 16:09:36 -13.977965 2.2717 BFGS: 71 16:09:36 -14.092649 2.2597 BFGS: 72 16:09:36 -14.206088 2.2433 BFGS: 73 16:09:36 -14.318218 2.2234 BFGS: 74 16:09:36 -14.428992 2.2009 BFGS: 75 16:09:37 -14.538377 2.1765 BFGS: 76 16:09:37 -14.646348 2.1506 BFGS: 77 16:09:37 -14.752891 2.1236 BFGS: 78 16:09:37 -14.857999 2.0960 BFGS: 79 16:09:37 -14.961670 2.0678 BFGS: 80 16:09:37 -15.063905 2.0394 BFGS: 81 16:09:37 -15.164710 2.0109 BFGS: 82 16:09:37 -15.264093 1.9824 BFGS: 83 16:09:37 -15.362064 1.9539 BFGS: 84 16:09:37 -15.458636 1.9257 BFGS: 85 16:09:37 -15.553821 1.8976 BFGS: 86 16:09:37 -15.647632 1.8698 BFGS: 87 16:09:37 -15.740085 1.8423 BFGS: 88 16:09:37 -15.831195 1.8151 BFGS: 89 16:09:37 -15.920975 1.7882 BFGS: 90 16:09:37 -16.009444 1.7617 BFGS: 91 16:09:37 -16.096615 1.7355 BFGS: 92 16:09:37 -16.182505 1.7097 BFGS: 93 16:09:37 -16.267129 1.6842 BFGS: 94 16:09:37 -16.350504 1.6591 BFGS: 95 16:09:37 -16.432646 1.6344 BFGS: 96 16:09:37 -16.513570 1.6100 BFGS: 97 16:09:37 -16.593292 1.5859 BFGS: 98 16:09:37 -16.671828 1.5623 BFGS: 99 16:09:37 -16.749193 1.5389 BFGS: 100 16:09:37 -16.825403 1.5159 BFGS: 101 16:09:37 -16.900472 1.4933 BFGS: 102 16:09:37 -16.974417 1.4710 BFGS: 103 16:09:37 -17.047252 1.4490 BFGS: 104 16:09:37 -17.118992 1.4273 BFGS: 105 16:09:37 -17.189652 1.4060 BFGS: 106 16:09:37 -17.259247 1.3850 BFGS: 107 16:09:37 -17.327791 1.3643 BFGS: 108 16:09:37 -17.395297 1.3439 BFGS: 109 16:09:37 -17.461782 1.3238 BFGS: 110 16:09:37 -17.527258 1.3040 BFGS: 111 16:09:37 -17.591739 1.2845 BFGS: 112 16:09:37 -17.655239 1.2653 BFGS: 113 16:09:37 -17.717772 1.2464 BFGS: 114 16:09:37 -17.779352 1.2278 BFGS: 115 16:09:37 -17.839990 1.2094 BFGS: 116 16:09:37 -17.899701 1.1913 BFGS: 117 16:09:37 -17.958497 1.1736 BFGS: 118 16:09:37 -18.016391 1.1560 BFGS: 119 16:09:37 -18.073396 1.1388 BFGS: 120 16:09:37 -18.129524 1.1217 BFGS: 121 16:09:37 -18.184787 1.1050 BFGS: 122 16:09:37 -18.239199 1.0885 BFGS: 123 16:09:37 -18.292770 1.0722 BFGS: 124 16:09:37 -18.345512 1.0562 BFGS: 125 16:09:37 -18.397438 1.0405 BFGS: 126 16:09:37 -18.448558 1.0249 BFGS: 127 16:09:37 -18.498884 1.0096 BFGS: 128 16:09:37 -18.548428 0.9946 BFGS: 129 16:09:37 -18.597201 0.9797 BFGS: 130 16:09:37 -18.645213 0.9651 BFGS: 131 16:09:37 -18.692475 0.9507 BFGS: 132 16:09:37 -18.738999 0.9365 BFGS: 133 16:09:37 -18.784794 0.9225 BFGS: 134 16:09:37 -18.829871 0.9088 BFGS: 135 16:09:37 -18.874240 0.8952 BFGS: 136 16:09:37 -18.917911 0.8819 BFGS: 137 16:09:37 -18.960895 0.8687 BFGS: 138 16:09:37 -19.003201 0.8558 BFGS: 139 16:09:37 -19.044839 0.8430 BFGS: 140 16:09:37 -19.085819 0.8304 BFGS: 141 16:09:37 -19.126150 0.8180 BFGS: 142 16:09:37 -19.165841 0.8059 BFGS: 143 16:09:37 -19.204902 0.7938 BFGS: 144 16:09:37 -19.243341 0.7820 BFGS: 145 16:09:37 -19.281168 0.7703 BFGS: 146 16:09:38 -19.318392 0.7589 BFGS: 147 16:09:38 -19.355021 0.7476 BFGS: 148 16:09:38 -19.391064 0.7364 BFGS: 149 16:09:38 -19.426529 0.7254 BFGS: 150 16:09:38 -19.461425 0.7146 BFGS: 151 16:09:38 -19.495760 0.7040 BFGS: 152 16:09:38 -19.529543 0.6935 BFGS: 153 16:09:38 -19.562780 0.6832 BFGS: 154 16:09:38 -19.595481 0.6730 BFGS: 155 16:09:38 -19.627653 0.6630 BFGS: 156 16:09:38 -19.659303 0.6531 BFGS: 157 16:09:38 -19.690440 0.6434 BFGS: 158 16:09:38 -19.721071 0.6338 BFGS: 159 16:09:38 -19.751202 0.6243 BFGS: 160 16:09:38 -19.780843 0.6150 BFGS: 161 16:09:38 -19.809999 0.6059 BFGS: 162 16:09:38 -19.838678 0.5969 BFGS: 163 16:09:38 -19.866887 0.5880 BFGS: 164 16:09:38 -19.894632 0.5792 BFGS: 165 16:09:38 -19.921921 0.5706 BFGS: 166 16:09:38 -19.948761 0.5621 BFGS: 167 16:09:38 -19.975157 0.5537 BFGS: 168 16:09:38 -20.001117 0.5455 BFGS: 169 16:09:38 -20.026646 0.5373 BFGS: 170 16:09:38 -20.051752 0.5293 BFGS: 171 16:09:38 -20.076440 0.5215 BFGS: 172 16:09:38 -20.100717 0.5137 BFGS: 173 16:09:38 -20.124589 0.5060 BFGS: 174 16:09:38 -20.148061 0.4985 BFGS: 175 16:09:38 -20.171140 0.4911 BFGS: 176 16:09:38 -20.193831 0.4838 BFGS: 177 16:09:38 -20.216141 0.4766 BFGS: 178 16:09:38 -20.238075 0.4695 BFGS: 179 16:09:38 -20.259638 0.4625 BFGS: 180 16:09:38 -20.280836 0.4556 BFGS: 181 16:09:38 -20.301674 0.4488 BFGS: 182 16:09:38 -20.322158 0.4421 BFGS: 183 16:09:38 -20.342293 0.4355 BFGS: 184 16:09:38 -20.362085 0.4290 BFGS: 185 16:09:38 -20.381538 0.4226 BFGS: 186 16:09:38 -20.400658 0.4163 BFGS: 187 16:09:38 -20.419448 0.4101 BFGS: 188 16:09:38 -20.437916 0.4040 BFGS: 189 16:09:38 -20.456064 0.3979 BFGS: 190 16:09:38 -20.473899 0.3920 BFGS: 191 16:09:38 -20.491425 0.3862 BFGS: 192 16:09:38 -20.508645 0.3804 BFGS: 193 16:09:38 -20.525566 0.3747 BFGS: 194 16:09:38 -20.542192 0.3691 BFGS: 195 16:09:38 -20.558526 0.3636 BFGS: 196 16:09:38 -20.574574 0.3582 BFGS: 197 16:09:38 -20.590339 0.3528 BFGS: 198 16:09:38 -20.605827 0.3475 BFGS: 199 16:09:38 -20.621041 0.3423 BFGS: 200 16:09:38 -20.635985 0.3372 BFGS: 201 16:09:38 -20.650663 0.3322 BFGS: 202 16:09:38 -20.665081 0.3272 BFGS: 203 16:09:38 -20.679240 0.3223 BFGS: 204 16:09:38 -20.693147 0.3174 BFGS: 205 16:09:38 -20.706803 0.3127 BFGS: 206 16:09:38 -20.720214 0.3080 BFGS: 207 16:09:38 -20.733382 0.3034 BFGS: 208 16:09:38 -20.746313 0.2988 BFGS: 209 16:09:38 -20.759008 0.2943 BFGS: 210 16:09:38 -20.771473 0.2899 BFGS: 211 16:09:38 -20.783709 0.2855 BFGS: 212 16:09:38 -20.795722 0.2813 BFGS: 213 16:09:38 -20.807515 0.2770 BFGS: 214 16:09:38 -20.819090 0.2728 BFGS: 215 16:09:38 -20.830451 0.2687 BFGS: 216 16:09:38 -20.841603 0.2647 BFGS: 217 16:09:38 -20.852546 0.2607 BFGS: 218 16:09:39 -20.863286 0.2568 BFGS: 219 16:09:39 -20.873825 0.2529 BFGS: 220 16:09:39 -20.884167 0.2491 BFGS: 221 16:09:39 -20.894314 0.2453 BFGS: 222 16:09:39 -20.904269 0.2416 BFGS: 223 16:09:39 -20.914036 0.2379 BFGS: 224 16:09:39 -20.923618 0.2343 BFGS: 225 16:09:39 -20.933017 0.2307 BFGS: 226 16:09:39 -20.942236 0.2272 BFGS: 227 16:09:39 -20.951278 0.2238 BFGS: 228 16:09:39 -20.960146 0.2204 BFGS: 229 16:09:39 -20.968843 0.2170 BFGS: 230 16:09:39 -20.977371 0.2137 BFGS: 231 16:09:39 -20.985733 0.2105 BFGS: 232 16:09:39 -20.993932 0.2072 BFGS: 233 16:09:39 -21.001971 0.2041 BFGS: 234 16:09:39 -21.009851 0.2009 BFGS: 235 16:09:39 -21.017575 0.1979 BFGS: 236 16:09:39 -21.025147 0.1948 BFGS: 237 16:09:39 -21.032568 0.1918 BFGS: 238 16:09:39 -21.039840 0.1889 BFGS: 239 16:09:39 -21.046967 0.1860 BFGS: 240 16:09:39 -21.053950 0.1831 BFGS: 241 16:09:39 -21.060792 0.1803 BFGS: 242 16:09:39 -21.067496 0.1775 BFGS: 243 16:09:39 -21.074062 0.1747 BFGS: 244 16:09:39 -21.080494 0.1720 BFGS: 245 16:09:39 -21.086794 0.1693 BFGS: 246 16:09:39 -21.092964 0.1667 BFGS: 247 16:09:39 -21.099006 0.1641 BFGS: 248 16:09:39 -21.104923 0.1615 BFGS: 249 16:09:39 -21.110715 0.1590 BFGS: 250 16:09:39 -21.116386 0.1565 BFGS: 251 16:09:39 -21.121937 0.1540 BFGS: 252 16:09:39 -21.127370 0.1516 BFGS: 253 16:09:39 -21.132687 0.1492 BFGS: 254 16:09:39 -21.137891 0.1469 BFGS: 255 16:09:39 -21.142983 0.1445 BFGS: 256 16:09:39 -21.147964 0.1422 BFGS: 257 16:09:39 -21.152837 0.1399 BFGS: 258 16:09:39 -21.157604 0.1377 BFGS: 259 16:09:39 -21.162266 0.1355 BFGS: 260 16:09:39 -21.166825 0.1333 BFGS: 261 16:09:39 -21.171283 0.1312 BFGS: 262 16:09:39 -21.175641 0.1290 BFGS: 263 16:09:39 -21.179902 0.1269 BFGS: 264 16:09:39 -21.184066 0.1249 BFGS: 265 16:09:40 -21.188136 0.1228 BFGS: 266 16:09:40 -21.192113 0.1208 BFGS: 267 16:09:40 -21.195998 0.1188 BFGS: 268 16:09:40 -21.199794 0.1169 BFGS: 269 16:09:40 -21.203502 0.1149 BFGS: 270 16:09:40 -21.207123 0.1130 BFGS: 271 16:09:40 -21.210658 0.1111 BFGS: 272 16:09:40 -21.214110 0.1092 BFGS: 273 16:09:40 -21.217480 0.1074 BFGS: 274 16:09:40 -21.220768 0.1056 BFGS: 275 16:09:40 -21.223978 0.1038 BFGS: 276 16:09:40 -21.227109 0.1020 BFGS: 277 16:09:40 -21.230163 0.1002 BFGS: 278 16:09:40 -21.233142 0.0985 BFGS: 279 16:09:40 -21.236047 0.0968 BFGS: 280 16:09:40 -21.238879 0.0951 BFGS: 281 16:09:40 -21.241640 0.0934 BFGS: 282 16:09:40 -21.244331 0.0917 BFGS: 283 16:09:40 -21.246952 0.0901 BFGS: 284 16:09:40 -21.249506 0.0885 BFGS: 285 16:09:40 -21.251994 0.0869 BFGS: 286 16:09:40 -21.254416 0.0853 BFGS: 287 16:09:40 -21.256774 0.0837 BFGS: 288 16:09:40 -21.259069 0.0822 BFGS: 289 16:09:40 -21.261302 0.0806 BFGS: 290 16:09:40 -21.263474 0.0791 BFGS: 291 16:09:40 -21.265587 0.0776 BFGS: 292 16:09:40 -21.267641 0.0761 BFGS: 293 16:09:40 -21.269638 0.0746 BFGS: 294 16:09:40 -21.271578 0.0732 BFGS: 295 16:09:40 -21.273464 0.0717 BFGS: 296 16:09:40 -21.275294 0.0703 BFGS: 297 16:09:40 -21.277072 0.0689 BFGS: 298 16:09:40 -21.278797 0.0675 BFGS: 299 16:09:40 -21.280470 0.0661 BFGS: 300 16:09:40 -21.282094 0.0647 BFGS: 301 16:09:40 -21.283668 0.0633 BFGS: 302 16:09:40 -21.285193 0.0620 BFGS: 303 16:09:40 -21.286671 0.0606 BFGS: 304 16:09:40 -21.288102 0.0593 BFGS: 305 16:09:40 -21.289487 0.0579 BFGS: 306 16:09:40 -21.290828 0.0566 BFGS: 307 16:09:40 -21.292125 0.0553 BFGS: 308 16:09:40 -21.293378 0.0540 BFGS: 309 16:09:40 -21.294589 0.0527 BFGS: 310 16:09:40 -21.295759 0.0514 BFGS: 311 16:09:40 -21.296888 0.0501 BFGS: 312 16:09:40 -21.297977 0.0489 BFGS: 313 16:09:40 -21.299027 0.0476 BFGS: 314 16:09:40 -21.300039 0.0463 BFGS: 315 16:09:40 -21.301014 0.0451 BFGS: 316 16:09:40 -21.301951 0.0438 BFGS: 317 16:09:40 -21.302853 0.0426 BFGS: 318 16:09:40 -21.303720 0.0413 BFGS: 319 16:09:40 -21.304552 0.0401 BFGS: 320 16:09:40 -21.305351 0.0388 BFGS: 321 16:09:40 -21.306116 0.0376 BFGS: 322 16:09:40 -21.306849 0.0364 BFGS: 323 16:09:40 -21.307551 0.0351 BFGS: 324 16:09:40 -21.308222 0.0339 BFGS: 325 16:09:40 -21.308863 0.0327 BFGS: 326 16:09:40 -21.309474 0.0314 BFGS: 327 16:09:40 -21.310056 0.0302 BFGS: 328 16:09:40 -21.310610 0.0289 BFGS: 329 16:09:40 -21.311137 0.0277 BFGS: 330 16:09:40 -21.311637 0.0264 BFGS: 331 16:09:40 -21.312111 0.0252 BFGS: 332 16:09:40 -21.312559 0.0239 BFGS: 333 16:09:40 -21.312983 0.0226 BFGS: 334 16:09:40 -21.313382 0.0213 BFGS: 335 16:09:40 -21.313758 0.0200 BFGS: 336 16:09:40 -21.314112 0.0187 BFGS: 337 16:09:40 -21.314443 0.0174 BFGS: 338 16:09:40 -21.314752 0.0160 BFGS: 339 16:09:40 -21.315041 0.0147 BFGS: 340 16:09:40 -21.315310 0.0133 BFGS: 341 16:09:40 -21.315560 0.0128 BFGS: 342 16:09:40 -21.315791 0.0128 BFGS: 343 16:09:41 -21.316005 0.0127 BFGS: 344 16:09:41 -21.316202 0.0127 BFGS: 345 16:09:41 -21.316383 0.0127 BFGS: 346 16:09:41 -21.316549 0.0127 BFGS: 347 16:09:41 -21.316701 0.0127 BFGS: 348 16:09:41 -21.316841 0.0126 BFGS: 349 16:09:41 -21.316969 0.0126 BFGS: 350 16:09:41 -21.317088 0.0126 BFGS: 351 16:09:41 -21.317199 0.0126 BFGS: 352 16:09:41 -21.317304 0.0125 BFGS: 353 16:09:41 -21.317406 0.0125 BFGS: 354 16:09:41 -21.317507 0.0125 BFGS: 355 16:09:41 -21.317611 0.0127 BFGS: 356 16:09:41 -21.317721 0.0145 BFGS: 357 16:09:41 -21.317839 0.0168 BFGS: 358 16:09:41 -21.317971 0.0191 BFGS: 359 16:09:41 -21.318118 0.0214 BFGS: 360 16:09:41 -21.318285 0.0237 BFGS: 361 16:09:41 -21.318473 0.0260 BFGS: 362 16:09:41 -21.318686 0.0282 BFGS: 363 16:09:41 -21.318926 0.0305 BFGS: 364 16:09:41 -21.319194 0.0327 BFGS: 365 16:09:41 -21.319492 0.0349 BFGS: 366 16:09:41 -21.319823 0.0369 BFGS: 367 16:09:41 -21.320186 0.0390 BFGS: 368 16:09:41 -21.320583 0.0409 BFGS: 369 16:09:41 -21.321016 0.0428 BFGS: 370 16:09:41 -21.321483 0.0445 BFGS: 371 16:09:41 -21.321986 0.0462 BFGS: 372 16:09:41 -21.322524 0.0477 BFGS: 373 16:09:41 -21.323097 0.0492 BFGS: 374 16:09:41 -21.323705 0.0505 BFGS: 375 16:09:41 -21.324346 0.0516 BFGS: 376 16:09:41 -21.325019 0.0527 BFGS: 377 16:09:41 -21.325722 0.0535 BFGS: 378 16:09:41 -21.326452 0.0542 BFGS: 379 16:09:41 -21.327208 0.0548 BFGS: 380 16:09:41 -21.327986 0.0551 BFGS: 381 16:09:41 -21.328782 0.0553 BFGS: 382 16:09:41 -21.329594 0.0553 BFGS: 383 16:09:41 -21.330417 0.0551 BFGS: 384 16:09:41 -21.331247 0.0547 BFGS: 385 16:09:41 -21.332081 0.0542 BFGS: 386 16:09:41 -21.332913 0.0535 BFGS: 387 16:09:41 -21.333741 0.0526 BFGS: 388 16:09:41 -21.334560 0.0516 BFGS: 389 16:09:41 -21.335367 0.0504 BFGS: 390 16:09:42 -21.336159 0.0491 BFGS: 391 16:09:42 -21.336934 0.0477 BFGS: 392 16:09:42 -21.337688 0.0461 BFGS: 393 16:09:42 -21.338421 0.0445 BFGS: 394 16:09:42 -21.339131 0.0428 BFGS: 395 16:09:42 -21.339817 0.0410 BFGS: 396 16:09:42 -21.340477 0.0391 BFGS: 397 16:09:42 -21.341111 0.0372 BFGS: 398 16:09:42 -21.341720 0.0352 BFGS: 399 16:09:42 -21.342302 0.0333 BFGS: 400 16:09:42 -21.342857 0.0313 BFGS: 401 16:09:42 -21.343387 0.0293 BFGS: 402 16:09:42 -21.343890 0.0273 BFGS: 403 16:09:42 -21.344368 0.0253 BFGS: 404 16:09:42 -21.344819 0.0234 BFGS: 405 16:09:42 -21.345245 0.0215 BFGS: 406 16:09:42 -21.345645 0.0196 BFGS: 407 16:09:42 -21.346019 0.0178 BFGS: 408 16:09:42 -21.346368 0.0160 BFGS: 409 16:09:42 -21.346690 0.0143 BFGS: 410 16:09:42 -21.346987 0.0144 BFGS: 411 16:09:42 -21.347256 0.0147 BFGS: 412 16:09:42 -21.347497 0.0150 BFGS: 413 16:09:42 -21.347711 0.0154 BFGS: 414 16:09:42 -21.347896 0.0157 BFGS: 415 16:09:42 -21.348053 0.0161 BFGS: 416 16:09:42 -21.348182 0.0166 BFGS: 417 16:09:42 -21.348295 0.0171 BFGS: 418 16:09:42 -21.348410 0.0176 BFGS: 419 16:09:42 -21.348696 0.0184 BFGS: 420 16:09:42 -21.349250 0.0194 BFGS: 421 16:09:42 -21.349661 0.0199 BFGS: 422 16:09:42 -21.350046 0.0202 BFGS: 423 16:09:42 -21.350424 0.0205 BFGS: 424 16:09:42 -21.350803 0.0207 BFGS: 425 16:09:42 -21.351186 0.0209 BFGS: 426 16:09:42 -21.351573 0.0211 BFGS: 427 16:09:42 -21.351965 0.0213 BFGS: 428 16:09:42 -21.352364 0.0215 BFGS: 429 16:09:42 -21.352769 0.0216 BFGS: 430 16:09:42 -21.353181 0.0217 BFGS: 431 16:09:42 -21.353601 0.0219 BFGS: 432 16:09:42 -21.354028 0.0220 BFGS: 433 16:09:42 -21.354462 0.0221 BFGS: 434 16:09:42 -21.354904 0.0222 BFGS: 435 16:09:42 -21.355354 0.0240 BFGS: 436 16:09:42 -21.355812 0.0268 BFGS: 437 16:09:42 -21.356277 0.0296 BFGS: 438 16:09:42 -21.356751 0.0324 BFGS: 439 16:09:42 -21.357232 0.0353 BFGS: 440 16:09:42 -21.357722 0.0381 BFGS: 441 16:09:42 -21.358219 0.0410 BFGS: 442 16:09:42 -21.358726 0.0440 BFGS: 443 16:09:42 -21.359240 0.0469 BFGS: 444 16:09:42 -21.359763 0.0499 BFGS: 445 16:09:42 -21.360295 0.0529 BFGS: 446 16:09:42 -21.360836 0.0559 BFGS: 447 16:09:42 -21.361386 0.0590 BFGS: 448 16:09:42 -21.361946 0.0621 BFGS: 449 16:09:42 -21.362515 0.0652 BFGS: 450 16:09:42 -21.363093 0.0684 BFGS: 451 16:09:42 -21.363682 0.0716 BFGS: 452 16:09:42 -21.364281 0.0748 BFGS: 453 16:09:42 -21.364891 0.0780 BFGS: 454 16:09:42 -21.365513 0.0813 BFGS: 455 16:09:42 -21.366146 0.0846 BFGS: 456 16:09:43 -21.366791 0.0880 BFGS: 457 16:09:43 -21.367448 0.0914 BFGS: 458 16:09:43 -21.368119 0.0948 BFGS: 459 16:09:43 -21.368804 0.0982 BFGS: 460 16:09:43 -21.369503 0.1017 BFGS: 461 16:09:43 -21.370218 0.1052 BFGS: 462 16:09:43 -21.370949 0.1087 BFGS: 463 16:09:43 -21.371697 0.1122 BFGS: 464 16:09:43 -21.372463 0.1158 BFGS: 465 16:09:43 -21.373250 0.1193 BFGS: 466 16:09:43 -21.374057 0.1229 BFGS: 467 16:09:43 -21.374886 0.1264 BFGS: 468 16:09:43 -21.375740 0.1299 BFGS: 469 16:09:43 -21.376621 0.1334 BFGS: 470 16:09:43 -21.377532 0.1368 BFGS: 471 16:09:43 -21.378475 0.1402 BFGS: 472 16:09:43 -21.379455 0.1434 BFGS: 473 16:09:43 -21.380476 0.1465 BFGS: 474 16:09:43 -21.381545 0.1494 BFGS: 475 16:09:43 -21.382672 0.1520 BFGS: 476 16:09:43 -21.383869 0.1542 BFGS: 477 16:09:43 -21.385156 0.1557 BFGS: 478 16:09:43 -21.386568 0.1562 BFGS: 479 16:09:43 -21.388113 0.1547 BFGS: 480 16:09:43 -21.389831 0.1487 BFGS: 481 16:09:43 -21.391512 0.1270 BFGS: 482 16:09:43 -21.391968 0.1174 BFGS: 483 16:09:43 -21.392364 0.1095 BFGS: 484 16:09:43 -21.392726 0.1018 BFGS: 485 16:09:43 -21.393057 0.0942 BFGS: 486 16:09:43 -21.393360 0.0865 BFGS: 487 16:09:43 -21.393634 0.0788 BFGS: 488 16:09:43 -21.393882 0.0712 BFGS: 489 16:09:43 -21.394103 0.0637 BFGS: 490 16:09:43 -21.394298 0.0562 BFGS: 491 16:09:43 -21.394467 0.0488 BFGS: 492 16:09:43 -21.394612 0.0414 BFGS: 493 16:09:43 -21.394731 0.0341 BFGS: 494 16:09:43 -21.394827 0.0269 BFGS: 495 16:09:43 -21.394899 0.0197 BFGS: 496 16:09:43 -21.394947 0.0124 BFGS: 497 16:09:43 -21.394973 0.0050 BFGS: 498 16:09:43 -21.394978 0.0029 BFGS: 499 16:09:43 -21.394978 0.0029 BFGS: 500 16:09:43 -21.394981 0.0084 BFGS: 501 16:09:43 -21.394985 0.0167 BFGS: 502 16:09:43 -21.394998 0.0334 BFGS: 503 16:09:43 -21.395029 0.0582 BFGS: 504 16:09:43 -21.395110 0.0989 BFGS: 505 16:09:43 -21.395232 0.1321 BFGS: 506 16:09:43 -21.395353 0.1513 BFGS: 507 16:09:43 -21.395478 0.1644 BFGS: 508 16:09:43 -21.395606 0.1742 BFGS: 509 16:09:43 -21.395736 0.1822 BFGS: 510 16:09:44 -21.395866 0.1891 BFGS: 511 16:09:44 -21.395998 0.1949 BFGS: 512 16:09:44 -21.396132 0.1998 BFGS: 513 16:09:44 -21.396268 0.2037 BFGS: 514 16:09:44 -21.396408 0.2066 BFGS: 515 16:09:44 -21.396550 0.2085 BFGS: 516 16:09:44 -21.396696 0.2096 BFGS: 517 16:09:44 -21.396844 0.2099 BFGS: 518 16:09:44 -21.396995 0.2095 BFGS: 519 16:09:44 -21.397148 0.2083 BFGS: 520 16:09:44 -21.397304 0.2065 BFGS: 521 16:09:44 -21.397461 0.2041 BFGS: 522 16:09:44 -21.397621 0.2012 BFGS: 523 16:09:44 -21.397781 0.1978 BFGS: 524 16:09:44 -21.397943 0.1939 BFGS: 525 16:09:44 -21.398106 0.1897 BFGS: 526 16:09:44 -21.398269 0.1851 BFGS: 527 16:09:44 -21.398433 0.1801 BFGS: 528 16:09:44 -21.398597 0.1749 BFGS: 529 16:09:44 -21.398761 0.1695 BFGS: 530 16:09:44 -21.398925 0.1639 BFGS: 531 16:09:44 -21.399089 0.1582 BFGS: 532 16:09:44 -21.399252 0.1523 BFGS: 533 16:09:44 -21.399414 0.1464 BFGS: 534 16:09:45 -21.399575 0.1405 BFGS: 535 16:09:45 -21.399734 0.1347 BFGS: 536 16:09:45 -21.399893 0.1290 BFGS: 537 16:09:45 -21.400050 0.1235 BFGS: 538 16:09:45 -21.400206 0.1183 BFGS: 539 16:09:45 -21.400359 0.1135 BFGS: 540 16:09:45 -21.400512 0.1090 BFGS: 541 16:09:45 -21.400663 0.1049 BFGS: 542 16:09:45 -21.400812 0.1012 BFGS: 543 16:09:45 -21.400960 0.0979 BFGS: 544 16:09:45 -21.401108 0.0950 BFGS: 545 16:09:45 -21.401254 0.0923 BFGS: 546 16:09:45 -21.401400 0.0898 BFGS: 547 16:09:45 -21.401545 0.0876 BFGS: 548 16:09:45 -21.401690 0.0855 BFGS: 549 16:09:45 -21.401834 0.0835 BFGS: 550 16:09:45 -21.401977 0.0817 BFGS: 551 16:09:45 -21.402121 0.0800 BFGS: 552 16:09:45 -21.402264 0.0783 BFGS: 553 16:09:45 -21.402406 0.0768 BFGS: 554 16:09:45 -21.402548 0.0752 BFGS: 555 16:09:46 -21.402690 0.0738 BFGS: 556 16:09:46 -21.402832 0.0724 BFGS: 557 16:09:46 -21.402973 0.0711 BFGS: 558 16:09:46 -21.403114 0.0698 BFGS: 559 16:09:46 -21.403255 0.0685 BFGS: 560 16:09:46 -21.403396 0.0673 BFGS: 561 16:09:46 -21.403536 0.0661 BFGS: 562 16:09:46 -21.403676 0.0650 BFGS: 563 16:09:46 -21.403816 0.0639 BFGS: 564 16:09:46 -21.403956 0.0628 BFGS: 565 16:09:46 -21.404095 0.0618 BFGS: 566 16:09:46 -21.404234 0.0607 BFGS: 567 16:09:46 -21.404373 0.0598 BFGS: 568 16:09:46 -21.404512 0.0588 BFGS: 569 16:09:46 -21.404650 0.0579 BFGS: 570 16:09:46 -21.404788 0.0570 BFGS: 571 16:09:46 -21.404926 0.0561 BFGS: 572 16:09:46 -21.405064 0.0552 BFGS: 573 16:09:46 -21.405201 0.0544 BFGS: 574 16:09:46 -21.405338 0.0536 BFGS: 575 16:09:46 -21.405475 0.0528 BFGS: 576 16:09:46 -21.405612 0.0521 BFGS: 577 16:09:46 -21.405748 0.0513 BFGS: 578 16:09:47 -21.405884 0.0506 BFGS: 579 16:09:47 -21.406020 0.0499 BFGS: 580 16:09:47 -21.406155 0.0493 BFGS: 581 16:09:47 -21.406290 0.0486 BFGS: 582 16:09:47 -21.406424 0.0480 BFGS: 583 16:09:47 -21.406559 0.0474 BFGS: 584 16:09:47 -21.406693 0.0468 BFGS: 585 16:09:47 -21.406826 0.0463 BFGS: 586 16:09:47 -21.406959 0.0457 BFGS: 587 16:09:47 -21.407092 0.0452 BFGS: 588 16:09:47 -21.407224 0.0447 BFGS: 589 16:09:47 -21.407356 0.0443 BFGS: 590 16:09:47 -21.407487 0.0438 BFGS: 591 16:09:47 -21.407617 0.0434 BFGS: 592 16:09:47 -21.407748 0.0430 BFGS: 593 16:09:47 -21.407877 0.0427 BFGS: 594 16:09:47 -21.408006 0.0424 BFGS: 595 16:09:47 -21.408134 0.0421 BFGS: 596 16:09:47 -21.408261 0.0429 BFGS: 597 16:09:47 -21.408390 0.0414 BFGS: 598 16:09:47 -21.408517 0.0406 BFGS: 599 16:09:47 -21.408644 0.0397 BFGS: 600 16:09:47 -21.408770 0.0386 BFGS: 601 16:09:47 -21.408895 0.0375 BFGS: 602 16:09:47 -21.409020 0.0363 BFGS: 603 16:09:47 -21.409144 0.0350 BFGS: 604 16:09:47 -21.409268 0.0337 BFGS: 605 16:09:47 -21.409390 0.0322 BFGS: 606 16:09:47 -21.409512 0.0307 BFGS: 607 16:09:47 -21.409633 0.0291 BFGS: 608 16:09:47 -21.409753 0.0274 BFGS: 609 16:09:47 -21.409872 0.0256 BFGS: 610 16:09:47 -21.409990 0.0238 BFGS: 611 16:09:47 -21.410107 0.0219 BFGS: 612 16:09:47 -21.410223 0.0199 BFGS: 613 16:09:47 -21.410337 0.0179 BFGS: 614 16:09:47 -21.410451 0.0158 BFGS: 615 16:09:47 -21.410563 0.0137 BFGS: 616 16:09:47 -21.410674 0.0115 BFGS: 617 16:09:47 -21.410783 0.0093 BFGS: 618 16:09:47 -21.410891 0.0070 BFGS: 619 16:09:47 -21.410997 0.0047 BFGS: 620 16:09:47 -21.411102 0.0023 BFGS: 621 16:09:47 -21.411206 0.0017 BFGS: 622 16:09:48 -21.411307 0.0025 BFGS: 623 16:09:48 -21.411407 0.0049 BFGS: 624 16:09:48 -21.411505 0.0073 BFGS: 625 16:09:48 -21.411601 0.0097 BFGS: 626 16:09:48 -21.411695 0.0121 BFGS: 627 16:09:48 -21.411787 0.0145 BFGS: 628 16:09:48 -21.411878 0.0169 BFGS: 629 16:09:48 -21.411966 0.0193 BFGS: 630 16:09:48 -21.412051 0.0216 BFGS: 631 16:09:48 -21.412135 0.0238 BFGS: 632 16:09:48 -21.412216 0.0260 BFGS: 633 16:09:48 -21.412295 0.0281 BFGS: 634 16:09:48 -21.412372 0.0301 BFGS: 635 16:09:48 -21.412446 0.0320 BFGS: 636 16:09:48 -21.412517 0.0339 BFGS: 637 16:09:48 -21.412586 0.0355 BFGS: 638 16:09:48 -21.412653 0.0371 BFGS: 639 16:09:48 -21.412717 0.0385 BFGS: 640 16:09:48 -21.412778 0.0398 BFGS: 641 16:09:48 -21.412837 0.0409 BFGS: 642 16:09:48 -21.412893 0.0418 BFGS: 643 16:09:48 -21.412947 0.0426 BFGS: 644 16:09:48 -21.412997 0.0431 BFGS: 645 16:09:48 -21.413046 0.0434 BFGS: 646 16:09:48 -21.413091 0.0435 BFGS: 647 16:09:48 -21.413134 0.0434 BFGS: 648 16:09:48 -21.413174 0.0430 BFGS: 649 16:09:48 -21.413212 0.0424 BFGS: 650 16:09:48 -21.413247 0.0415 BFGS: 651 16:09:48 -21.413280 0.0403 BFGS: 652 16:09:48 -21.413310 0.0388 BFGS: 653 16:09:48 -21.413337 0.0371 BFGS: 654 16:09:48 -21.413362 0.0351 BFGS: 655 16:09:48 -21.413385 0.0328 BFGS: 656 16:09:48 -21.413405 0.0301 BFGS: 657 16:09:48 -21.413422 0.0272 BFGS: 658 16:09:48 -21.413437 0.0239 BFGS: 659 16:09:48 -21.413450 0.0203 BFGS: 660 16:09:48 -21.413460 0.0162 BFGS: 661 16:09:48 -21.413467 0.0117 BFGS: 662 16:09:48 -21.413471 0.0065 BFGS: 663 16:09:48 -21.413472 0.0020 BFGS: 664 16:09:48 -21.413472 0.0008 BFGS: 665 16:09:48 -21.413472 0.0001 BFGS: 666 16:09:48 -21.413472 0.0001 BFGS: 667 16:09:48 -21.413472 0.0000 BFGS: 668 16:09:48 -21.413472 0.0000 BFGS: 669 16:09:48 -21.413472 0.0000 BFGS: 670 16:09:48 -21.413472 0.0000 BFGS: 671 16:09:48 -21.413472 0.0000 BFGS: 672 16:09:48 -21.413472 0.0000 BFGS: 673 16:09:48 -21.413472 0.0000 BFGS: 674 16:09:48 -21.413472 0.0000 BFGS: 675 16:09:48 -21.413472 0.0000 Minimization converged after 675 steps. Maximum force component: 2.7539221892930277e-10 eV/Angstrom Maximum stress component: 4.947876964409294e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 1.96958594e-01 3.30920316e-01] [5.00000000e-01 3.03041406e-01 8.30920316e-01] [8.03041406e-01 5.00000000e-01 5.80920316e-01] [6.96958594e-01 2.30412614e-16 8.09203162e-02] [5.00000000e-01 1.96958594e-01 4.19079684e-01] [2.88314657e-32 3.03041406e-01 9.19079684e-01] [6.96958594e-01 5.00000000e-01 1.69079684e-01] [8.03041406e-01 2.99087799e-16 6.69079684e-01] [1.96958594e-01 2.71219356e-16 6.69079684e-01] [3.03041406e-01 5.00000000e-01 1.69079684e-01] [3.03041406e-01 2.30412614e-16 8.09203162e-02] [1.96958594e-01 5.00000000e-01 5.80920316e-01] [5.00000000e-01 6.96958594e-01 8.30920316e-01] [0.00000000e+00 8.03041406e-01 3.30920316e-01] [1.30033986e-32 6.96958594e-01 9.19079684e-01] [5.00000000e-01 8.03041406e-01 4.19079684e-01] [2.30654783e-32 2.19546600e-16 5.15569829e-02] [5.00000000e-01 5.00000000e-01 5.51556983e-01] [0.00000000e+00 5.00000000e-01 3.01556983e-01] [5.00000000e-01 3.03151929e-16 8.01556983e-01] [5.00000000e-01 2.54216927e-16 6.98443017e-01] [0.00000000e+00 5.00000000e-01 1.98443017e-01] [5.00000000e-01 5.00000000e-01 4.48443017e-01] [2.23883444e-32 2.82085370e-16 9.48443017e-01]] cellpar = Cell([[14.384903030070893, -1.0005132648569326e-35, 3.533542484417556e-36], [3.3820693419010733e-35, 14.384903030070888, 2.453108606451724e-16], [-1.5381815110582673e-35, -1.2800250278892696e-15, 12.142267129373769]]) forces = [[ 5.19455915e-34 -5.83508871e-12 -3.79143673e-12] [-6.92607887e-34 5.83508871e-12 -3.79143673e-12] [ 5.83508871e-12 3.99689444e-28 -3.79143673e-12] [-5.83508871e-12 3.99689704e-28 -3.79143673e-12] [-4.32879930e-35 -5.83508871e-12 3.79143673e-12] [-1.73151972e-34 5.83508871e-12 3.79143673e-12] [-5.83508871e-12 -3.99689141e-28 3.79143673e-12] [ 5.83508871e-12 -3.99689185e-28 3.79143673e-12] [-5.83508871e-12 -3.99690397e-28 3.79143673e-12] [ 5.83508871e-12 -3.99689271e-28 3.79143673e-12] [ 5.83508871e-12 3.99688838e-28 -3.79143673e-12] [-5.83508871e-12 3.99689791e-28 -3.79143673e-12] [-3.46303944e-34 -5.83508871e-12 -3.79143673e-12] [-8.65759859e-35 5.83508871e-12 -3.79143673e-12] [-3.78769938e-35 -5.83508871e-12 3.79143673e-12] [-5.19455915e-34 5.83508871e-12 3.79143673e-12] [-5.54086310e-33 -2.90315561e-26 2.75392219e-10] [-2.21634524e-32 -2.90315622e-26 2.75392219e-10] [-5.54086310e-33 -2.90315303e-26 2.75392219e-10] [-8.31129465e-33 -2.90315719e-26 2.75392219e-10] [-1.10817262e-32 2.90315488e-26 -2.75392219e-10] [-1.10817262e-32 2.90315553e-26 -2.75392219e-10] [-2.77043155e-33 2.90315691e-26 -2.75392219e-10] [-5.54086310e-33 2.90315622e-26 -2.75392219e-10]] stress = [-8.49007938e-14 -8.49007938e-14 -4.94787696e-13 -3.47947084e-29 3.52844817e-35 1.40030612e-51] energy per atom = -0.8560102865026118 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0