element(s): ['Cl', 'O'] AFLOW prototype label: AB2_oP24_61_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6911', '1.9208237', '1.2473863', '0.17104973', '0.60893478', '0.49084799', '0.093089431', '0.70628311', '0.35935761', '0.20684345', '0.48461288', '0.40496888'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'O', 'O'] representative atom coordinates = [[0.17104973 0.60893478 0.49084799] [0.09308943 0.70628311 0.35935761] [0.20684345 0.48461288 0.40496888]] spacegroup = 61 cell = [[5.6911, 0, 0], [0, 10.9316, 0], [0, 0, 7.099]] ========================================= Step Time Energy fmax BFGS: 0 14:14:20 101.680413 13.4718 BFGS: 1 14:14:20 86.739230 11.7350 BFGS: 2 14:14:20 74.688104 10.2348 BFGS: 3 14:14:20 65.057533 8.9485 BFGS: 4 14:14:20 57.183915 7.8051 BFGS: 5 14:14:20 50.642572 6.7627 BFGS: 6 14:14:21 45.151646 5.7961 BFGS: 7 14:14:21 40.951370 4.9814 BFGS: 8 14:14:21 37.721170 4.2994 BFGS: 9 14:14:21 35.175279 3.7530 BFGS: 10 14:14:21 33.122278 3.6552 BFGS: 11 14:14:21 31.429989 3.5857 BFGS: 12 14:14:21 30.005179 3.5183 BFGS: 13 14:14:21 28.781073 3.4523 BFGS: 14 14:14:21 27.709295 3.3873 BFGS: 15 14:14:21 26.754470 3.3231 BFGS: 16 14:14:21 25.890529 3.2595 BFGS: 17 14:14:21 25.098127 3.1965 BFGS: 18 14:14:21 24.362812 3.1341 BFGS: 19 14:14:21 23.673725 3.0723 BFGS: 20 14:14:22 23.022661 3.0111 BFGS: 21 14:14:22 22.403389 2.9507 BFGS: 22 14:14:22 21.811154 2.8911 BFGS: 23 14:14:22 21.242324 2.8324 BFGS: 24 14:14:22 20.694110 2.7747 BFGS: 25 14:14:22 20.164376 2.7180 BFGS: 26 14:14:22 19.651484 2.6625 BFGS: 27 14:14:23 19.154182 2.6082 BFGS: 28 14:14:23 18.671517 2.5552 BFGS: 29 14:14:23 18.202763 2.5036 BFGS: 30 14:14:23 17.747372 2.4533 BFGS: 31 14:14:23 17.304929 2.4045 BFGS: 32 14:14:23 16.875114 2.3571 BFGS: 33 14:14:23 16.457681 2.3112 BFGS: 34 14:14:23 16.052424 2.2668 BFGS: 35 14:14:24 15.659166 2.2239 BFGS: 36 14:14:24 15.277743 2.1825 BFGS: 37 14:14:24 14.907983 2.1425 BFGS: 38 14:14:24 14.549706 2.1041 BFGS: 39 14:14:24 14.202711 2.0670 BFGS: 40 14:14:24 13.866771 2.0314 BFGS: 41 14:14:24 13.541631 1.9971 BFGS: 42 14:14:24 13.227008 1.9641 BFGS: 43 14:14:25 12.922589 1.9323 BFGS: 44 14:14:25 12.628034 1.9018 BFGS: 45 14:14:25 12.342980 1.8724 BFGS: 46 14:14:26 12.067043 1.8441 BFGS: 47 14:14:26 11.799824 1.8168 BFGS: 48 14:14:26 11.540915 1.7905 BFGS: 49 14:14:27 11.289900 1.7650 BFGS: 50 14:14:27 11.046365 1.7404 BFGS: 51 14:14:27 10.809898 1.7166 BFGS: 52 14:14:28 10.580096 1.6935 BFGS: 53 14:14:28 10.356568 1.6711 BFGS: 54 14:14:28 10.138938 1.6493 BFGS: 55 14:14:28 9.926847 1.6280 BFGS: 56 14:14:28 9.719953 1.6073 BFGS: 57 14:14:28 9.517939 1.5871 BFGS: 58 14:14:28 9.320506 1.5673 BFGS: 59 14:14:29 9.127376 1.5479 BFGS: 60 14:14:29 8.938294 1.5289 BFGS: 61 14:14:29 8.753025 1.5103 BFGS: 62 14:14:29 8.571355 1.4920 BFGS: 63 14:14:29 8.393088 1.4740 BFGS: 64 14:14:29 8.218046 1.4562 BFGS: 65 14:14:29 8.046071 1.4388 BFGS: 66 14:14:29 7.877016 1.4216 BFGS: 67 14:14:30 7.710754 1.4046 BFGS: 68 14:14:30 7.547167 1.3878 BFGS: 69 14:14:30 7.386153 1.3713 BFGS: 70 14:14:30 7.227618 1.3550 BFGS: 71 14:14:30 7.071480 1.3388 BFGS: 72 14:14:31 6.917665 1.3229 BFGS: 73 14:14:31 6.766109 1.3071 BFGS: 74 14:14:31 6.616753 1.2915 BFGS: 75 14:14:31 6.469544 1.2760 BFGS: 76 14:14:31 6.324438 1.2608 BFGS: 77 14:14:31 6.181393 1.2457 BFGS: 78 14:14:31 6.040371 1.2307 BFGS: 79 14:14:32 5.901340 1.2160 BFGS: 80 14:14:32 5.764270 1.2013 BFGS: 81 14:14:32 5.629133 1.1869 BFGS: 82 14:14:32 5.495904 1.1725 BFGS: 83 14:14:32 5.364561 1.1584 BFGS: 84 14:14:32 5.235082 1.1444 BFGS: 85 14:14:33 5.107446 1.1305 BFGS: 86 14:14:33 4.981637 1.1168 BFGS: 87 14:14:33 4.857634 1.1032 BFGS: 88 14:14:33 4.735421 1.0898 BFGS: 89 14:14:33 4.614981 1.0765 BFGS: 90 14:14:34 4.496297 1.0634 BFGS: 91 14:14:34 4.379353 1.0504 BFGS: 92 14:14:34 4.264134 1.0376 BFGS: 93 14:14:35 4.150622 1.0249 BFGS: 94 14:14:35 4.038802 1.0123 BFGS: 95 14:14:35 3.928658 0.9999 BFGS: 96 14:14:35 3.820174 0.9877 BFGS: 97 14:14:35 3.713333 0.9756 BFGS: 98 14:14:35 3.608118 0.9636 BFGS: 99 14:14:35 3.504514 0.9518 BFGS: 100 14:14:36 3.402502 0.9401 BFGS: 101 14:14:36 3.302066 0.9285 BFGS: 102 14:14:36 3.203189 0.9171 BFGS: 103 14:14:36 3.105853 0.9058 BFGS: 104 14:14:36 3.010040 0.8947 BFGS: 105 14:14:37 2.915732 0.8837 BFGS: 106 14:14:37 2.822912 0.8728 BFGS: 107 14:14:37 2.731561 0.8621 BFGS: 108 14:14:37 2.641661 0.8515 BFGS: 109 14:14:37 2.553194 0.8410 BFGS: 110 14:14:37 2.466141 0.8307 BFGS: 111 14:14:38 2.380482 0.8205 BFGS: 112 14:14:38 2.296201 0.8104 BFGS: 113 14:14:38 2.213277 0.8004 BFGS: 114 14:14:38 2.131693 0.7906 BFGS: 115 14:14:39 2.051429 0.7809 BFGS: 116 14:14:39 1.972466 0.7713 BFGS: 117 14:14:39 1.894786 0.7619 BFGS: 118 14:14:39 1.818370 0.7525 BFGS: 119 14:14:39 1.743199 0.7433 BFGS: 120 14:14:39 1.669255 0.7342 BFGS: 121 14:14:40 1.596519 0.7252 BFGS: 122 14:14:40 1.524972 0.7163 BFGS: 123 14:14:40 1.454596 0.7076 BFGS: 124 14:14:40 1.385373 0.6989 BFGS: 125 14:14:40 1.317284 0.6904 BFGS: 126 14:14:40 1.250312 0.6819 BFGS: 127 14:14:40 1.184438 0.6736 BFGS: 128 14:14:41 1.119644 0.6654 BFGS: 129 14:14:41 1.055914 0.6573 BFGS: 130 14:14:41 0.993228 0.6493 BFGS: 131 14:14:41 0.931571 0.6414 BFGS: 132 14:14:41 0.870925 0.6336 BFGS: 133 14:14:41 0.811273 0.6259 BFGS: 134 14:14:41 0.752598 0.6182 BFGS: 135 14:14:42 0.694883 0.6107 BFGS: 136 14:14:42 0.638112 0.6033 BFGS: 137 14:14:42 0.582270 0.5960 BFGS: 138 14:14:42 0.527339 0.5888 BFGS: 139 14:14:42 0.473304 0.5816 BFGS: 140 14:14:42 0.420150 0.5746 BFGS: 141 14:14:42 0.367861 0.5676 BFGS: 142 14:14:42 0.316422 0.5607 BFGS: 143 14:14:42 0.265818 0.5539 BFGS: 144 14:14:42 0.216034 0.5472 BFGS: 145 14:14:42 0.167056 0.5406 BFGS: 146 14:14:43 0.118870 0.5340 BFGS: 147 14:14:43 0.071460 0.5275 BFGS: 148 14:14:43 0.024815 0.5211 BFGS: 149 14:14:43 -0.021081 0.5148 BFGS: 150 14:14:43 -0.066240 0.5086 BFGS: 151 14:14:44 -0.110676 0.5024 BFGS: 152 14:14:44 -0.154402 0.4963 BFGS: 153 14:14:44 -0.197429 0.4903 BFGS: 154 14:14:44 -0.239772 0.4844 BFGS: 155 14:14:44 -0.281441 0.4785 BFGS: 156 14:14:45 -0.322450 0.4727 BFGS: 157 14:14:45 -0.362810 0.4669 BFGS: 158 14:14:45 -0.402532 0.4612 BFGS: 159 14:14:45 -0.441629 0.4556 BFGS: 160 14:14:45 -0.480110 0.4501 BFGS: 161 14:14:45 -0.517987 0.4446 BFGS: 162 14:14:45 -0.555272 0.4392 BFGS: 163 14:14:46 -0.591973 0.4338 BFGS: 164 14:14:46 -0.628102 0.4285 BFGS: 165 14:14:46 -0.663669 0.4233 BFGS: 166 14:14:46 -0.698684 0.4181 BFGS: 167 14:14:46 -0.733155 0.4129 BFGS: 168 14:14:46 -0.767094 0.4079 BFGS: 169 14:14:46 -0.800509 0.4028 BFGS: 170 14:14:46 -0.833408 0.3979 BFGS: 171 14:14:47 -0.865802 0.3930 BFGS: 172 14:14:47 -0.897699 0.3881 BFGS: 173 14:14:47 -0.929107 0.3833 BFGS: 174 14:14:47 -0.960034 0.3785 BFGS: 175 14:14:47 -0.990489 0.3738 BFGS: 176 14:14:47 -1.020480 0.3692 BFGS: 177 14:14:47 -1.050014 0.3646 BFGS: 178 14:14:47 -1.079099 0.3600 BFGS: 179 14:14:48 -1.107743 0.3555 BFGS: 180 14:14:48 -1.135953 0.3510 BFGS: 181 14:14:48 -1.163736 0.3466 BFGS: 182 14:14:48 -1.191098 0.3422 BFGS: 183 14:14:48 -1.218047 0.3379 BFGS: 184 14:14:48 -1.244590 0.3336 BFGS: 185 14:14:48 -1.270732 0.3293 BFGS: 186 14:14:48 -1.296480 0.3251 BFGS: 187 14:14:48 -1.321841 0.3210 BFGS: 188 14:14:49 -1.346820 0.3169 BFGS: 189 14:14:49 -1.371423 0.3128 BFGS: 190 14:14:49 -1.395656 0.3088 BFGS: 191 14:14:49 -1.419524 0.3048 BFGS: 192 14:14:49 -1.443034 0.3008 BFGS: 193 14:14:49 -1.466190 0.2969 BFGS: 194 14:14:49 -1.488998 0.2930 BFGS: 195 14:14:50 -1.511463 0.2892 BFGS: 196 14:14:50 -1.533590 0.2854 BFGS: 197 14:14:50 -1.555383 0.2816 BFGS: 198 14:14:50 -1.576848 0.2779 BFGS: 199 14:14:50 -1.597989 0.2742 BFGS: 200 14:14:51 -1.618811 0.2705 BFGS: 201 14:14:51 -1.639318 0.2669 BFGS: 202 14:14:51 -1.659514 0.2633 BFGS: 203 14:14:51 -1.679405 0.2598 BFGS: 204 14:14:52 -1.698993 0.2563 BFGS: 205 14:14:52 -1.718283 0.2528 BFGS: 206 14:14:52 -1.737280 0.2494 BFGS: 207 14:14:52 -1.755986 0.2459 BFGS: 208 14:14:52 -1.774406 0.2426 BFGS: 209 14:14:52 -1.792544 0.2392 BFGS: 210 14:14:52 -1.810403 0.2359 BFGS: 211 14:14:52 -1.827986 0.2326 BFGS: 212 14:14:53 -1.845298 0.2294 BFGS: 213 14:14:53 -1.862342 0.2262 BFGS: 214 14:14:53 -1.879121 0.2230 BFGS: 215 14:14:53 -1.895638 0.2199 BFGS: 216 14:14:53 -1.911897 0.2167 BFGS: 217 14:14:53 -1.927901 0.2137 BFGS: 218 14:14:54 -1.943653 0.2106 BFGS: 219 14:14:54 -1.959156 0.2076 BFGS: 220 14:14:54 -1.974413 0.2046 BFGS: 221 14:14:54 -1.989427 0.2016 BFGS: 222 14:14:54 -2.004202 0.1987 BFGS: 223 14:14:54 -2.018739 0.1958 BFGS: 224 14:14:54 -2.033042 0.1929 BFGS: 225 14:14:54 -2.047114 0.1901 BFGS: 226 14:14:54 -2.060958 0.1873 BFGS: 227 14:14:55 -2.074575 0.1845 BFGS: 228 14:14:55 -2.087969 0.1818 BFGS: 229 14:14:55 -2.101143 0.1790 BFGS: 230 14:14:55 -2.114098 0.1763 BFGS: 231 14:14:55 -2.126838 0.1737 BFGS: 232 14:14:55 -2.139365 0.1710 BFGS: 233 14:14:55 -2.151682 0.1684 BFGS: 234 14:14:55 -2.163791 0.1659 BFGS: 235 14:14:55 -2.175694 0.1633 BFGS: 236 14:14:55 -2.187395 0.1608 BFGS: 237 14:14:56 -2.198894 0.1583 BFGS: 238 14:14:56 -2.210196 0.1558 BFGS: 239 14:14:56 -2.221301 0.1534 BFGS: 240 14:14:56 -2.232213 0.1510 BFGS: 241 14:14:57 -2.242933 0.1486 BFGS: 242 14:14:57 -2.253464 0.1462 BFGS: 243 14:14:58 -2.263809 0.1439 BFGS: 244 14:14:58 -2.273969 0.1416 BFGS: 245 14:14:59 -2.283946 0.1393 BFGS: 246 14:14:59 -2.293743 0.1371 BFGS: 247 14:14:59 -2.303362 0.1349 BFGS: 248 14:14:59 -2.312806 0.1327 BFGS: 249 14:15:00 -2.322075 0.1305 BFGS: 250 14:15:00 -2.331173 0.1284 BFGS: 251 14:15:00 -2.340101 0.1262 BFGS: 252 14:15:01 -2.348862 0.1242 BFGS: 253 14:15:01 -2.357458 0.1221 BFGS: 254 14:15:01 -2.365890 0.1200 BFGS: 255 14:15:02 -2.374161 0.1180 BFGS: 256 14:15:02 -2.382273 0.1160 BFGS: 257 14:15:02 -2.390227 0.1141 BFGS: 258 14:15:02 -2.398027 0.1121 BFGS: 259 14:15:02 -2.405673 0.1102 BFGS: 260 14:15:03 -2.413168 0.1083 BFGS: 261 14:15:03 -2.420513 0.1064 BFGS: 262 14:15:04 -2.427711 0.1046 BFGS: 263 14:15:04 -2.434764 0.1028 BFGS: 264 14:15:04 -2.441674 0.1010 BFGS: 265 14:15:04 -2.448442 0.0992 BFGS: 266 14:15:04 -2.455070 0.0974 BFGS: 267 14:15:04 -2.461561 0.0957 BFGS: 268 14:15:04 -2.467915 0.0940 BFGS: 269 14:15:05 -2.474136 0.0923 BFGS: 270 14:15:05 -2.480225 0.0906 BFGS: 271 14:15:05 -2.486183 0.0890 BFGS: 272 14:15:05 -2.492013 0.0874 BFGS: 273 14:15:06 -2.497717 0.0858 BFGS: 274 14:15:06 -2.503295 0.0842 BFGS: 275 14:15:06 -2.508751 0.0826 BFGS: 276 14:15:06 -2.514086 0.0811 BFGS: 277 14:15:06 -2.519301 0.0796 BFGS: 278 14:15:07 -2.524399 0.0781 BFGS: 279 14:15:07 -2.529381 0.0766 BFGS: 280 14:15:07 -2.534250 0.0752 BFGS: 281 14:15:07 -2.539006 0.0737 BFGS: 282 14:15:07 -2.543651 0.0723 BFGS: 283 14:15:08 -2.548188 0.0709 BFGS: 284 14:15:08 -2.552617 0.0696 BFGS: 285 14:15:08 -2.556942 0.0682 BFGS: 286 14:15:08 -2.561163 0.0669 BFGS: 287 14:15:08 -2.565281 0.0655 BFGS: 288 14:15:09 -2.569300 0.0642 BFGS: 289 14:15:09 -2.573220 0.0630 BFGS: 290 14:15:10 -2.577044 0.0617 BFGS: 291 14:15:10 -2.580772 0.0605 BFGS: 292 14:15:10 -2.584407 0.0592 BFGS: 293 14:15:10 -2.587950 0.0580 BFGS: 294 14:15:11 -2.591402 0.0568 BFGS: 295 14:15:11 -2.594766 0.0557 BFGS: 296 14:15:11 -2.598044 0.0545 BFGS: 297 14:15:11 -2.601235 0.0534 BFGS: 298 14:15:12 -2.604344 0.0523 BFGS: 299 14:15:12 -2.607370 0.0511 BFGS: 300 14:15:12 -2.610315 0.0501 BFGS: 301 14:15:12 -2.613182 0.0492 BFGS: 302 14:15:13 -2.615972 0.0488 BFGS: 303 14:15:13 -2.618686 0.0485 BFGS: 304 14:15:13 -2.621325 0.0481 BFGS: 305 14:15:13 -2.623893 0.0477 BFGS: 306 14:15:14 -2.626389 0.0474 BFGS: 307 14:15:14 -2.628816 0.0470 BFGS: 308 14:15:14 -2.631175 0.0466 BFGS: 309 14:15:14 -2.633468 0.0463 BFGS: 310 14:15:14 -2.635696 0.0459 BFGS: 311 14:15:15 -2.637861 0.0455 BFGS: 312 14:15:15 -2.639965 0.0452 BFGS: 313 14:15:15 -2.642009 0.0448 BFGS: 314 14:15:15 -2.643994 0.0444 BFGS: 315 14:15:15 -2.645922 0.0441 BFGS: 316 14:15:16 -2.647794 0.0437 BFGS: 317 14:15:16 -2.649613 0.0433 BFGS: 318 14:15:17 -2.651380 0.0429 BFGS: 319 14:15:17 -2.653096 0.0426 BFGS: 320 14:15:17 -2.654763 0.0422 BFGS: 321 14:15:17 -2.656382 0.0418 BFGS: 322 14:15:17 -2.657955 0.0414 BFGS: 323 14:15:18 -2.659484 0.0411 BFGS: 324 14:15:18 -2.660969 0.0407 BFGS: 325 14:15:18 -2.662413 0.0403 BFGS: 326 14:15:18 -2.663818 0.0400 BFGS: 327 14:15:19 -2.665184 0.0396 BFGS: 328 14:15:19 -2.666514 0.0392 BFGS: 329 14:15:19 -2.667809 0.0388 BFGS: 330 14:15:20 -2.669070 0.0385 BFGS: 331 14:15:20 -2.670299 0.0381 BFGS: 332 14:15:21 -2.671499 0.0377 BFGS: 333 14:15:21 -2.672669 0.0373 BFGS: 334 14:15:21 -2.673813 0.0370 BFGS: 335 14:15:21 -2.674932 0.0366 BFGS: 336 14:15:22 -2.676027 0.0362 BFGS: 337 14:15:22 -2.677100 0.0358 BFGS: 338 14:15:22 -2.678153 0.0354 BFGS: 339 14:15:22 -2.679188 0.0351 BFGS: 340 14:15:22 -2.680205 0.0347 BFGS: 341 14:15:23 -2.681208 0.0343 BFGS: 342 14:15:23 -2.682197 0.0341 BFGS: 343 14:15:23 -2.683175 0.0340 BFGS: 344 14:15:24 -2.684143 0.0340 BFGS: 345 14:15:24 -2.685102 0.0339 BFGS: 346 14:15:24 -2.686056 0.0339 BFGS: 347 14:15:25 -2.687005 0.0338 BFGS: 348 14:15:25 -2.687951 0.0337 BFGS: 349 14:15:25 -2.688896 0.0335 BFGS: 350 14:15:25 -2.689842 0.0334 BFGS: 351 14:15:25 -2.690790 0.0333 BFGS: 352 14:15:25 -2.691743 0.0331 BFGS: 353 14:15:26 -2.692703 0.0329 BFGS: 354 14:15:26 -2.693670 0.0327 BFGS: 355 14:15:26 -2.694648 0.0325 BFGS: 356 14:15:26 -2.695637 0.0322 BFGS: 357 14:15:27 -2.696640 0.0320 BFGS: 358 14:15:27 -2.697659 0.0317 BFGS: 359 14:15:27 -2.698696 0.0314 BFGS: 360 14:15:27 -2.699752 0.0311 BFGS: 361 14:15:27 -2.700831 0.0307 BFGS: 362 14:15:27 -2.701934 0.0303 BFGS: 363 14:15:28 -2.703063 0.0300 BFGS: 364 14:15:28 -2.704222 0.0295 BFGS: 365 14:15:28 -2.705413 0.0291 BFGS: 366 14:15:28 -2.706639 0.0287 BFGS: 367 14:15:28 -2.707904 0.0282 BFGS: 368 14:15:28 -2.709212 0.0277 BFGS: 369 14:15:28 -2.710566 0.0271 BFGS: 370 14:15:29 -2.711973 0.0266 BFGS: 371 14:15:29 -2.713439 0.0260 BFGS: 372 14:15:29 -2.714973 0.0255 BFGS: 373 14:15:29 -2.716586 0.0249 BFGS: 374 14:15:30 -2.718292 0.0244 BFGS: 375 14:15:30 -2.720115 0.0239 BFGS: 376 14:15:30 -2.722089 0.0235 BFGS: 377 14:15:31 -2.724278 0.0234 BFGS: 378 14:15:31 -2.726822 0.0239 BFGS: 379 14:15:31 -2.730097 0.0271 BFGS: 380 14:15:32 -2.731716 0.0302 BFGS: 381 14:15:32 -2.732616 0.0314 BFGS: 382 14:15:32 -2.733429 0.0320 BFGS: 383 14:15:33 -2.734212 0.0324 BFGS: 384 14:15:33 -2.734978 0.0327 BFGS: 385 14:15:33 -2.735729 0.0329 BFGS: 386 14:15:33 -2.736465 0.0330 BFGS: 387 14:15:33 -2.737186 0.0331 BFGS: 388 14:15:33 -2.737892 0.0332 BFGS: 389 14:15:34 -2.738582 0.0333 BFGS: 390 14:15:34 -2.739256 0.0333 BFGS: 391 14:15:35 -2.739913 0.0333 BFGS: 392 14:15:35 -2.740553 0.0334 BFGS: 393 14:15:35 -2.741175 0.0334 BFGS: 394 14:15:36 -2.741780 0.0334 BFGS: 395 14:15:36 -2.742366 0.0334 BFGS: 396 14:15:36 -2.742935 0.0334 BFGS: 397 14:15:37 -2.743485 0.0333 BFGS: 398 14:15:37 -2.744017 0.0333 BFGS: 399 14:15:37 -2.744531 0.0333 BFGS: 400 14:15:37 -2.745026 0.0332 BFGS: 401 14:15:37 -2.745504 0.0331 BFGS: 402 14:15:38 -2.745963 0.0331 BFGS: 403 14:15:38 -2.746406 0.0330 BFGS: 404 14:15:38 -2.746831 0.0329 BFGS: 405 14:15:38 -2.747241 0.0328 BFGS: 406 14:15:39 -2.747635 0.0327 BFGS: 407 14:15:39 -2.748015 0.0325 BFGS: 408 14:15:39 -2.748383 0.0324 BFGS: 409 14:15:39 -2.748741 0.0322 BFGS: 410 14:15:39 -2.749091 0.0320 BFGS: 411 14:15:39 -2.749436 0.0318 BFGS: 412 14:15:39 -2.749780 0.0315 BFGS: 413 14:15:39 -2.750127 0.0313 BFGS: 414 14:15:40 -2.750483 0.0310 BFGS: 415 14:15:40 -2.750855 0.0306 BFGS: 416 14:15:40 -2.751249 0.0302 BFGS: 417 14:15:40 -2.751676 0.0298 BFGS: 418 14:15:40 -2.752145 0.0293 BFGS: 419 14:15:41 -2.752669 0.0287 BFGS: 420 14:15:41 -2.753261 0.0281 BFGS: 421 14:15:41 -2.753939 0.0273 BFGS: 422 14:15:42 -2.754721 0.0266 BFGS: 423 14:15:42 -2.755632 0.0272 BFGS: 424 14:15:42 -2.756703 0.0279 BFGS: 425 14:15:42 -2.757974 0.0286 BFGS: 426 14:15:42 -2.759502 0.0293 BFGS: 427 14:15:43 -2.761372 0.0301 BFGS: 428 14:15:43 -2.763726 0.0309 BFGS: 429 14:15:43 -2.766654 0.0318 BFGS: 430 14:15:44 -2.770297 0.0327 BFGS: 431 14:15:44 -2.774642 0.0334 BFGS: 432 14:15:44 -2.778850 0.0338 BFGS: 433 14:15:44 -2.783008 0.0337 BFGS: 434 14:15:44 -2.785481 0.0351 BFGS: 435 14:15:44 -2.787324 0.0365 BFGS: 436 14:15:45 -2.788864 0.0376 BFGS: 437 14:15:45 -2.790223 0.0383 BFGS: 438 14:15:45 -2.791456 0.0389 BFGS: 439 14:15:45 -2.792594 0.0394 BFGS: 440 14:15:45 -2.793655 0.0398 BFGS: 441 14:15:45 -2.794651 0.0400 BFGS: 442 14:15:45 -2.795591 0.0403 BFGS: 443 14:15:46 -2.796481 0.0404 BFGS: 444 14:15:46 -2.797325 0.0406 BFGS: 445 14:15:46 -2.798128 0.0406 BFGS: 446 14:15:46 -2.798894 0.0407 BFGS: 447 14:15:46 -2.799624 0.0407 BFGS: 448 14:15:47 -2.800322 0.0407 BFGS: 449 14:15:47 -2.800990 0.0407 BFGS: 450 14:15:47 -2.801632 0.0407 BFGS: 451 14:15:47 -2.802248 0.0406 BFGS: 452 14:15:47 -2.802841 0.0406 BFGS: 453 14:15:47 -2.803414 0.0405 BFGS: 454 14:15:47 -2.803969 0.0404 BFGS: 455 14:15:47 -2.804508 0.0402 BFGS: 456 14:15:47 -2.805034 0.0401 BFGS: 457 14:15:48 -2.805549 0.0399 BFGS: 458 14:15:48 -2.806057 0.0398 BFGS: 459 14:15:48 -2.806559 0.0396 BFGS: 460 14:15:48 -2.807060 0.0394 BFGS: 461 14:15:48 -2.807563 0.0392 BFGS: 462 14:15:48 -2.808071 0.0389 BFGS: 463 14:15:48 -2.808588 0.0387 BFGS: 464 14:15:48 -2.809117 0.0384 BFGS: 465 14:15:49 -2.809665 0.0381 BFGS: 466 14:15:49 -2.810234 0.0378 BFGS: 467 14:15:49 -2.810831 0.0374 BFGS: 468 14:15:49 -2.811460 0.0370 BFGS: 469 14:15:49 -2.812128 0.0366 BFGS: 470 14:15:49 -2.812841 0.0362 BFGS: 471 14:15:49 -2.813605 0.0357 BFGS: 472 14:15:50 -2.814430 0.0351 BFGS: 473 14:15:51 -2.815325 0.0345 BFGS: 474 14:15:51 -2.816299 0.0338 BFGS: 475 14:15:51 -2.817365 0.0331 BFGS: 476 14:15:51 -2.818538 0.0322 BFGS: 477 14:15:52 -2.819836 0.0313 BFGS: 478 14:15:52 -2.821282 0.0302 BFGS: 479 14:15:52 -2.822907 0.0289 BFGS: 480 14:15:52 -2.824753 0.0275 BFGS: 481 14:15:52 -2.826881 0.0257 BFGS: 482 14:15:52 -2.829385 0.0235 BFGS: 483 14:15:53 -2.832434 0.0207 BFGS: 484 14:15:53 -2.836388 0.0194 BFGS: 485 14:15:54 -2.841611 0.0191 BFGS: 486 14:15:54 -2.844600 0.0191 BFGS: 487 14:15:54 -2.846469 0.0206 BFGS: 488 14:15:54 -2.847681 0.0215 BFGS: 489 14:15:54 -2.848623 0.0220 BFGS: 490 14:15:54 -2.849434 0.0223 BFGS: 491 14:15:55 -2.850166 0.0226 BFGS: 492 14:15:55 -2.850843 0.0228 BFGS: 493 14:15:55 -2.851476 0.0230 BFGS: 494 14:15:56 -2.852075 0.0231 BFGS: 495 14:15:56 -2.852643 0.0233 BFGS: 496 14:15:57 -2.853184 0.0234 BFGS: 497 14:15:57 -2.853699 0.0235 BFGS: 498 14:15:57 -2.854190 0.0235 BFGS: 499 14:15:57 -2.854657 0.0236 BFGS: 500 14:15:58 -2.855101 0.0237 BFGS: 501 14:15:58 -2.855524 0.0237 BFGS: 502 14:15:58 -2.855924 0.0238 BFGS: 503 14:15:59 -2.856303 0.0238 BFGS: 504 14:15:59 -2.856660 0.0239 BFGS: 505 14:15:59 -2.856996 0.0239 BFGS: 506 14:16:00 -2.857313 0.0240 BFGS: 507 14:16:00 -2.857609 0.0240 BFGS: 508 14:16:00 -2.857887 0.0240 BFGS: 509 14:16:00 -2.858148 0.0241 BFGS: 510 14:16:01 -2.858392 0.0241 BFGS: 511 14:16:01 -2.858623 0.0241 BFGS: 512 14:16:02 -2.858842 0.0242 BFGS: 513 14:16:02 -2.859052 0.0242 BFGS: 514 14:16:02 -2.859258 0.0242 BFGS: 515 14:16:03 -2.859464 0.0242 BFGS: 516 14:16:03 -2.859675 0.0243 BFGS: 517 14:16:03 -2.859899 0.0243 BFGS: 518 14:16:04 -2.860141 0.0243 BFGS: 519 14:16:04 -2.860411 0.0243 BFGS: 520 14:16:04 -2.860714 0.0244 BFGS: 521 14:16:05 -2.861058 0.0244 BFGS: 522 14:16:05 -2.861450 0.0244 BFGS: 523 14:16:05 -2.861896 0.0244 BFGS: 524 14:16:05 -2.862401 0.0244 BFGS: 525 14:16:05 -2.862970 0.0244 BFGS: 526 14:16:06 -2.863606 0.0245 BFGS: 527 14:16:06 -2.864315 0.0245 BFGS: 528 14:16:06 -2.865098 0.0245 BFGS: 529 14:16:06 -2.865959 0.0245 BFGS: 530 14:16:07 -2.866900 0.0246 BFGS: 531 14:16:07 -2.867923 0.0246 BFGS: 532 14:16:07 -2.869032 0.0246 BFGS: 533 14:16:08 -2.870229 0.0247 BFGS: 534 14:16:09 -2.871518 0.0247 BFGS: 535 14:16:09 -2.872874 0.0247 BFGS: 536 14:16:09 -2.874299 0.0247 BFGS: 537 14:16:10 -2.875792 0.0247 BFGS: 538 14:16:10 -2.877358 0.0247 BFGS: 539 14:16:11 -2.878999 0.0246 BFGS: 540 14:16:11 -2.880720 0.0245 BFGS: 541 14:16:11 -2.882527 0.0243 BFGS: 542 14:16:12 -2.884427 0.0241 BFGS: 543 14:16:12 -2.886430 0.0245 BFGS: 544 14:16:12 -2.888549 0.0251 BFGS: 545 14:16:12 -2.890801 0.0256 BFGS: 546 14:16:12 -2.893209 0.0262 BFGS: 547 14:16:12 -2.895805 0.0268 BFGS: 548 14:16:13 -2.898637 0.0273 BFGS: 549 14:16:13 -2.901781 0.0277 BFGS: 550 14:16:13 -2.905365 0.0281 BFGS: 551 14:16:13 -2.909649 0.0283 BFGS: 552 14:16:13 -2.915319 0.0283 BFGS: 553 14:16:13 -2.918298 0.0279 BFGS: 554 14:16:13 -2.920366 0.0274 BFGS: 555 14:16:14 -2.922101 0.0268 BFGS: 556 14:16:14 -2.923664 0.0262 BFGS: 557 14:16:14 -2.925114 0.0256 BFGS: 558 14:16:15 -2.926479 0.0250 BFGS: 559 14:16:15 -2.927771 0.0244 BFGS: 560 14:16:15 -2.928999 0.0238 BFGS: 561 14:16:15 -2.930166 0.0232 BFGS: 562 14:16:16 -2.931276 0.0226 BFGS: 563 14:16:16 -2.932330 0.0220 BFGS: 564 14:16:16 -2.933329 0.0214 BFGS: 565 14:16:16 -2.934275 0.0209 BFGS: 566 14:16:16 -2.935169 0.0203 BFGS: 567 14:16:17 -2.936011 0.0197 BFGS: 568 14:16:17 -2.936803 0.0191 BFGS: 569 14:16:17 -2.937544 0.0186 BFGS: 570 14:16:17 -2.938236 0.0180 BFGS: 571 14:16:17 -2.938880 0.0175 BFGS: 572 14:16:18 -2.939475 0.0169 BFGS: 573 14:16:19 -2.940024 0.0164 BFGS: 574 14:16:19 -2.940526 0.0159 BFGS: 575 14:16:19 -2.940982 0.0154 BFGS: 576 14:16:19 -2.941394 0.0149 BFGS: 577 14:16:20 -2.941761 0.0143 BFGS: 578 14:16:20 -2.942085 0.0138 BFGS: 579 14:16:20 -2.942366 0.0133 BFGS: 580 14:16:21 -2.942605 0.0129 BFGS: 581 14:16:21 -2.942804 0.0124 BFGS: 582 14:16:21 -2.942964 0.0119 BFGS: 583 14:16:21 -2.943087 0.0115 BFGS: 584 14:16:22 -2.943174 0.0117 BFGS: 585 14:16:22 -2.943233 0.0119 BFGS: 586 14:16:22 -2.943274 0.0121 BFGS: 587 14:16:23 -2.943329 0.0122 BFGS: 588 14:16:23 -2.943481 0.0124 BFGS: 589 14:16:23 -2.943770 0.0127 BFGS: 590 14:16:24 -2.944388 0.0132 BFGS: 591 14:16:24 -2.945407 0.0137 BFGS: 592 14:16:24 -2.945979 0.0138 BFGS: 593 14:16:25 -2.946381 0.0137 BFGS: 594 14:16:25 -2.946749 0.0137 BFGS: 595 14:16:25 -2.947114 0.0136 BFGS: 596 14:16:26 -2.947492 0.0134 BFGS: 597 14:16:26 -2.947895 0.0133 BFGS: 598 14:16:26 -2.948333 0.0132 BFGS: 599 14:16:26 -2.948819 0.0130 BFGS: 600 14:16:27 -2.949369 0.0128 BFGS: 601 14:16:27 -2.950004 0.0126 BFGS: 602 14:16:27 -2.950668 0.0124 BFGS: 603 14:16:27 -2.951390 0.0123 BFGS: 604 14:16:27 -2.952231 0.0121 BFGS: 605 14:16:28 -2.952828 0.0118 BFGS: 606 14:16:28 -2.953161 0.0118 BFGS: 607 14:16:28 -2.953420 0.0119 BFGS: 608 14:16:28 -2.953627 0.0120 BFGS: 609 14:16:29 -2.953788 0.0121 BFGS: 610 14:16:29 -2.953904 0.0123 BFGS: 611 14:16:29 -2.953981 0.0124 BFGS: 612 14:16:30 -2.954031 0.0124 BFGS: 613 14:16:30 -2.954139 0.0125 BFGS: 614 14:16:30 -2.954370 0.0125 BFGS: 615 14:16:30 -2.954795 0.0123 BFGS: 616 14:16:30 -2.955237 0.0120 BFGS: 617 14:16:30 -2.955675 0.0117 BFGS: 618 14:16:30 -2.956153 0.0115 BFGS: 619 14:16:30 -2.956703 0.0112 BFGS: 620 14:16:31 -2.957354 0.0109 BFGS: 621 14:16:31 -2.958140 0.0105 BFGS: 622 14:16:31 -2.958893 0.0100 BFGS: 623 14:16:31 -2.959136 0.0100 BFGS: 624 14:16:31 -2.959253 0.0102 BFGS: 625 14:16:32 -2.959328 0.0104 BFGS: 626 14:16:32 -2.959366 0.0105 BFGS: 627 14:16:33 -2.959375 0.0106 BFGS: 628 14:16:33 -2.959392 0.0106 BFGS: 629 14:16:33 -2.959439 0.0107 BFGS: 630 14:16:33 -2.959550 0.0107 BFGS: 631 14:16:34 -2.959821 0.0107 BFGS: 632 14:16:34 -2.960291 0.0105 BFGS: 633 14:16:34 -2.960924 0.0103 BFGS: 634 14:16:34 -2.961706 0.0100 BFGS: 635 14:16:34 -2.962436 0.0097 BFGS: 636 14:16:34 -2.963135 0.0094 BFGS: 637 14:16:35 -2.963815 0.0092 BFGS: 638 14:16:35 -2.964482 0.0090 BFGS: 639 14:16:35 -2.965136 0.0087 BFGS: 640 14:16:36 -2.965779 0.0085 BFGS: 641 14:16:36 -2.966410 0.0083 BFGS: 642 14:16:36 -2.967028 0.0081 BFGS: 643 14:16:36 -2.967632 0.0078 BFGS: 644 14:16:37 -2.968222 0.0076 BFGS: 645 14:16:37 -2.968795 0.0074 BFGS: 646 14:16:37 -2.969352 0.0072 BFGS: 647 14:16:37 -2.969891 0.0070 BFGS: 648 14:16:37 -2.970411 0.0068 BFGS: 649 14:16:38 -2.970912 0.0066 BFGS: 650 14:16:38 -2.971392 0.0063 BFGS: 651 14:16:38 -2.971852 0.0061 BFGS: 652 14:16:39 -2.972290 0.0059 BFGS: 653 14:16:39 -2.972706 0.0057 BFGS: 654 14:16:39 -2.973100 0.0055 BFGS: 655 14:16:39 -2.973470 0.0052 BFGS: 656 14:16:39 -2.973817 0.0050 BFGS: 657 14:16:39 -2.974140 0.0048 BFGS: 658 14:16:39 -2.974438 0.0045 BFGS: 659 14:16:40 -2.974711 0.0043 BFGS: 660 14:16:40 -2.974958 0.0041 BFGS: 661 14:16:40 -2.975180 0.0038 BFGS: 662 14:16:40 -2.975376 0.0036 BFGS: 663 14:16:40 -2.975546 0.0033 BFGS: 664 14:16:40 -2.975688 0.0031 BFGS: 665 14:16:40 -2.975804 0.0028 BFGS: 666 14:16:40 -2.975892 0.0027 BFGS: 667 14:16:41 -2.975952 0.0026 BFGS: 668 14:16:41 -2.975985 0.0025 BFGS: 669 14:16:41 -2.975993 0.0025 BFGS: 670 14:16:41 -2.975995 0.0026 BFGS: 671 14:16:41 -2.976019 0.0026 BFGS: 672 14:16:41 -2.976058 0.0025 BFGS: 673 14:16:41 -2.976151 0.0028 BFGS: 674 14:16:41 -2.976305 0.0031 BFGS: 675 14:16:42 -2.976552 0.0034 BFGS: 676 14:16:42 -2.976916 0.0036 BFGS: 677 14:16:42 -2.977453 0.0037 BFGS: 678 14:16:42 -2.978057 0.0034 BFGS: 679 14:16:42 -2.978258 0.0031 BFGS: 680 14:16:42 -2.978407 0.0028 BFGS: 681 14:16:42 -2.978523 0.0024 BFGS: 682 14:16:42 -2.978603 0.0021 BFGS: 683 14:16:42 -2.978632 0.0022 BFGS: 684 14:16:42 -2.978636 0.0022 BFGS: 685 14:16:43 -2.978640 0.0022 BFGS: 686 14:16:43 -2.978640 0.0021 BFGS: 687 14:16:43 -2.978641 0.0021 BFGS: 688 14:16:43 -2.978643 0.0021 BFGS: 689 14:16:43 -2.978649 0.0022 BFGS: 690 14:16:44 -2.978663 0.0022 BFGS: 691 14:16:44 -2.978698 0.0024 BFGS: 692 14:16:44 -2.978768 0.0025 BFGS: 693 14:16:45 -2.978871 0.0025 BFGS: 694 14:16:45 -2.979012 0.0024 BFGS: 695 14:16:45 -2.979195 0.0022 BFGS: 696 14:16:45 -2.979381 0.0019 BFGS: 697 14:16:45 -2.979499 0.0015 BFGS: 698 14:16:45 -2.979567 0.0015 BFGS: 699 14:16:45 -2.979587 0.0015 BFGS: 700 14:16:45 -2.979589 0.0014 BFGS: 701 14:16:45 -2.979590 0.0014 BFGS: 702 14:16:45 -2.979590 0.0013 BFGS: 703 14:16:45 -2.979592 0.0013 BFGS: 704 14:16:46 -2.979594 0.0012 BFGS: 705 14:16:46 -2.979600 0.0012 BFGS: 706 14:16:46 -2.979611 0.0011 BFGS: 707 14:16:46 -2.979634 0.0012 BFGS: 708 14:16:47 -2.979675 0.0014 BFGS: 709 14:16:47 -2.979723 0.0015 BFGS: 710 14:16:47 -2.979784 0.0015 BFGS: 711 14:16:47 -2.979855 0.0015 BFGS: 712 14:16:47 -2.979935 0.0014 BFGS: 713 14:16:48 -2.980021 0.0013 BFGS: 714 14:16:48 -2.980107 0.0011 BFGS: 715 14:16:48 -2.980187 0.0009 BFGS: 716 14:16:48 -2.980247 0.0007 BFGS: 717 14:16:48 -2.980273 0.0006 BFGS: 718 14:16:49 -2.980275 0.0006 BFGS: 719 14:16:49 -2.980276 0.0006 BFGS: 720 14:16:49 -2.980276 0.0006 BFGS: 721 14:16:49 -2.980276 0.0006 BFGS: 722 14:16:50 -2.980277 0.0006 BFGS: 723 14:16:50 -2.980278 0.0006 BFGS: 724 14:16:50 -2.980280 0.0005 BFGS: 725 14:16:50 -2.980285 0.0005 BFGS: 726 14:16:50 -2.980299 0.0006 BFGS: 727 14:16:51 -2.980325 0.0008 BFGS: 728 14:16:51 -2.980365 0.0008 BFGS: 729 14:16:51 -2.980389 0.0006 BFGS: 730 14:16:51 -2.980404 0.0002 BFGS: 731 14:16:51 -2.980406 0.0000 BFGS: 732 14:16:52 -2.980406 0.0000 BFGS: 733 14:16:52 -2.980406 0.0000 BFGS: 734 14:16:52 -2.980406 0.0000 BFGS: 735 14:16:52 -2.980406 0.0000 BFGS: 736 14:16:52 -2.980406 0.0000 BFGS: 737 14:16:52 -2.980406 0.0000 Minimization converged after 737 steps. Maximum force component: 2.45097368467885e-09 eV/Angstrom Maximum stress component: 3.150383260139321e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.49999996e-01 6.25000000e-01 5.83333330e-01] [2.50000004e-01 3.75000000e-01 8.33333303e-02] [7.50000004e-01 1.25000000e-01 9.16666670e-01] [7.49999996e-01 8.75000000e-01 4.16666670e-01] [7.50000004e-01 3.75000000e-01 4.16666670e-01] [7.49999996e-01 6.25000000e-01 9.16666670e-01] [2.49999996e-01 8.75000000e-01 8.33333303e-02] [2.50000004e-01 1.25000000e-01 5.83333330e-01] [9.99999997e-01 6.25000000e-01 2.49999998e-01] [5.00000003e-01 3.75000000e-01 7.49999998e-01] [2.50665866e-09 1.25000000e-01 2.50000002e-01] [4.99999997e-01 8.75000000e-01 7.50000002e-01] [2.50665866e-09 3.75000000e-01 7.50000002e-01] [4.99999997e-01 6.25000000e-01 2.50000002e-01] [9.99999997e-01 8.75000000e-01 7.49999998e-01] [5.00000003e-01 1.25000000e-01 2.49999998e-01] [2.50000000e-01 3.75000002e-01 4.16666666e-01] [2.50000000e-01 6.24999998e-01 9.16666666e-01] [7.50000000e-01 8.75000002e-01 8.33333344e-02] [7.50000000e-01 1.24999998e-01 5.83333334e-01] [7.50000000e-01 6.24999998e-01 5.83333334e-01] [7.50000000e-01 3.75000002e-01 8.33333344e-02] [2.50000000e-01 1.24999998e-01 9.16666666e-01] [2.50000000e-01 8.75000002e-01 4.16666666e-01]] cellpar = Cell([[8.841014922440284, -8.65498583415929e-36, 0.0], [9.001729219613581e-35, 14.588951369923773, 0.0], [0.0, 0.0, 12.634402231616491]]) forces = [[ 1.91258082e-09 1.93433101e-09 -9.02667050e-10] [-1.91258082e-09 -1.93433101e-09 -9.02667050e-10] [-1.91258082e-09 1.93433101e-09 9.02667050e-10] [ 1.91258082e-09 -1.93433101e-09 9.02667050e-10] [-1.91258082e-09 -1.93433101e-09 9.02667050e-10] [ 1.91258082e-09 1.93433101e-09 9.02667050e-10] [ 1.91258082e-09 -1.93433101e-09 -9.02667050e-10] [-1.91258082e-09 1.93433101e-09 -9.02667050e-10] [ 2.69892719e-10 3.73359548e-10 5.40731100e-10] [-2.69892719e-10 -3.73359548e-10 5.40731100e-10] [-2.69892719e-10 3.73359548e-10 -5.40731100e-10] [ 2.69892719e-10 -3.73359548e-10 -5.40731100e-10] [-2.69892719e-10 -3.73359548e-10 -5.40731100e-10] [ 2.69892719e-10 3.73359548e-10 -5.40731100e-10] [ 2.69892719e-10 -3.73359548e-10 5.40731100e-10] [-2.69892719e-10 3.73359548e-10 5.40731100e-10] [ 1.56621326e-09 -2.45097368e-09 9.27814781e-10] [-1.56621326e-09 2.45097368e-09 9.27814781e-10] [-1.56621326e-09 -2.45097368e-09 -9.27814781e-10] [ 1.56621326e-09 2.45097368e-09 -9.27814781e-10] [-1.56621326e-09 2.45097368e-09 -9.27814781e-10] [ 1.56621326e-09 -2.45097368e-09 -9.27814781e-10] [ 1.56621326e-09 2.45097368e-09 9.27814781e-10] [-1.56621326e-09 -2.45097368e-09 9.27814781e-10]] stress = [-2.14508595e-11 3.15038326e-11 -1.69082590e-11 0.00000000e+00 0.00000000e+00 1.19454983e-35] energy per atom = -0.05174858482062545 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_oP24_61_c_2c, while relaxed is AB2_hP6_194_c_ad. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.