element(s): ['Cl', 'Si'] AFLOW prototype label: A8B3_cF176_219_eh_abe Parameter names: ['a', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.5328', '0.93662936', '0.1764383', '0.41028858', '0.23418412', '0.3605637'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.93662936 0.93662936 0.93662936] [0.41028858 0.23418412 0.3605637 ] [0. 0. 0. ] [0.25 0.25 0.25 ] [0.1764383 0.1764383 0.1764383 ]] spacegroup = 219 cell = [[18.5328, 0, 0], [0, 18.5328, 0], [0, 0, 18.5328]] ========================================= Step Time Energy fmax BFGS: 0 15:20:55 90.145283 5.1550 BFGS: 1 15:20:57 59.467797 4.4728 BFGS: 2 15:20:58 33.825257 3.8634 BFGS: 3 15:21:00 12.393265 3.3179 BFGS: 4 15:21:03 -5.518696 2.8285 BFGS: 5 15:21:08 -20.493819 2.3883 BFGS: 6 15:21:12 -33.021825 1.9913 BFGS: 7 15:21:15 -43.508406 1.6323 BFGS: 8 15:21:22 -52.283942 1.4047 BFGS: 9 15:21:25 -59.612922 1.3233 BFGS: 10 15:21:28 -65.704248 1.2491 BFGS: 11 15:21:31 -70.489534 1.1845 BFGS: 12 15:21:33 -74.135066 1.1289 BFGS: 13 15:21:34 -76.913438 1.0805 BFGS: 14 15:21:36 -79.030431 1.0375 BFGS: 15 15:21:39 -80.644539 0.9989 BFGS: 16 15:21:40 -81.879763 0.9638 BFGS: 17 15:21:40 -82.834038 0.9314 BFGS: 18 15:21:43 -83.584858 0.9013 BFGS: 19 15:21:46 -84.193047 0.8731 BFGS: 20 15:21:48 -84.705344 0.8468 BFGS: 21 15:21:51 -85.156370 0.8222 BFGS: 22 15:21:52 -85.570488 0.7993 BFGS: 23 15:21:54 -85.963799 0.7781 BFGS: 24 15:21:55 -86.346193 0.7585 BFGS: 25 15:21:56 -86.723164 0.7407 BFGS: 26 15:21:58 -87.097225 0.7245 BFGS: 27 15:21:59 -87.468895 0.7101 BFGS: 28 15:22:01 -87.837356 0.6973 BFGS: 29 15:22:03 -88.200887 0.6863 BFGS: 30 15:22:04 -88.557158 0.6771 BFGS: 31 15:22:06 -88.903460 0.6694 BFGS: 32 15:22:09 -89.236915 0.6635 BFGS: 33 15:22:11 -89.554677 0.6591 BFGS: 34 15:22:13 -89.854144 0.6563 BFGS: 35 15:22:15 -90.133166 0.6549 BFGS: 36 15:22:17 -90.390238 0.6548 BFGS: 37 15:22:18 -90.624657 0.6559 BFGS: 38 15:22:20 -90.836614 0.6579 BFGS: 39 15:22:22 -91.027214 0.6608 BFGS: 40 15:22:23 -91.198397 0.6642 BFGS: 41 15:22:25 -91.352768 0.6681 BFGS: 42 15:22:27 -91.493349 0.6721 BFGS: 43 15:22:29 -91.623288 0.6762 BFGS: 44 15:22:30 -91.745570 0.6802 BFGS: 45 15:22:33 -91.862802 0.6839 BFGS: 46 15:22:35 -91.977088 0.6874 BFGS: 47 15:22:36 -92.090013 0.6904 BFGS: 48 15:22:38 -92.202693 0.6932 BFGS: 49 15:22:40 -92.315869 0.6955 BFGS: 50 15:22:42 -92.429999 0.6975 BFGS: 51 15:22:44 -92.545341 0.6991 BFGS: 52 15:22:46 -92.662013 0.7004 BFGS: 53 15:22:48 -92.780046 0.7014 BFGS: 54 15:22:50 -92.899412 0.7022 BFGS: 55 15:22:51 -93.020047 0.7026 BFGS: 56 15:22:53 -93.141868 0.7029 BFGS: 57 15:22:54 -93.264778 0.7030 BFGS: 58 15:22:56 -93.388678 0.7028 BFGS: 59 15:22:57 -93.513467 0.7025 BFGS: 60 15:22:58 -93.639044 0.7021 BFGS: 61 15:22:59 -93.765312 0.7014 BFGS: 62 15:23:01 -93.892177 0.7007 BFGS: 63 15:23:01 -94.019547 0.6998 BFGS: 64 15:23:03 -94.147335 0.6988 BFGS: 65 15:23:04 -94.275458 0.6977 BFGS: 66 15:23:05 -94.403836 0.6966 BFGS: 67 15:23:06 -94.532391 0.6953 BFGS: 68 15:23:07 -94.661051 0.6939 BFGS: 69 15:23:09 -94.789744 0.6925 BFGS: 70 15:23:10 -94.918402 0.6910 BFGS: 71 15:23:12 -95.046960 0.6894 BFGS: 72 15:23:13 -95.175356 0.6877 BFGS: 73 15:23:14 -95.303530 0.6860 BFGS: 74 15:23:15 -95.431423 0.6843 BFGS: 75 15:23:16 -95.558979 0.6825 BFGS: 76 15:23:18 -95.686146 0.6806 BFGS: 77 15:23:20 -95.812872 0.6787 BFGS: 78 15:23:21 -95.939108 0.6768 BFGS: 79 15:23:21 -96.064807 0.6748 BFGS: 80 15:23:22 -96.189924 0.6728 BFGS: 81 15:23:24 -96.314416 0.6708 BFGS: 82 15:23:26 -96.438241 0.6687 BFGS: 83 15:23:29 -96.561362 0.6666 BFGS: 84 15:23:29 -96.683741 0.6645 BFGS: 85 15:23:33 -96.805343 0.6623 BFGS: 86 15:23:35 -96.926134 0.6602 BFGS: 87 15:23:37 -97.046084 0.6580 BFGS: 88 15:23:38 -97.165163 0.6558 BFGS: 89 15:23:38 -97.283344 0.6535 BFGS: 90 15:23:41 -97.400601 0.6513 BFGS: 91 15:23:42 -97.516910 0.6490 BFGS: 92 15:23:45 -97.632250 0.6467 BFGS: 93 15:23:49 -97.746601 0.6445 BFGS: 94 15:23:50 -97.859944 0.6422 BFGS: 95 15:23:51 -97.972263 0.6399 BFGS: 96 15:23:53 -98.083543 0.6376 BFGS: 97 15:23:54 -98.193771 0.6352 BFGS: 98 15:23:55 -98.302937 0.6329 BFGS: 99 15:23:57 -98.411031 0.6306 BFGS: 100 15:23:59 -98.518044 0.6282 BFGS: 101 15:24:00 -98.623972 0.6259 BFGS: 102 15:24:02 -98.728810 0.6236 BFGS: 103 15:24:03 -98.832554 0.6212 BFGS: 104 15:24:05 -98.935205 0.6189 BFGS: 105 15:24:06 -99.036762 0.6166 BFGS: 106 15:24:07 -99.137227 0.6142 BFGS: 107 15:24:08 -99.236604 0.6119 BFGS: 108 15:24:09 -99.334897 0.6096 BFGS: 109 15:24:11 -99.432113 0.6072 BFGS: 110 15:24:12 -99.528259 0.6049 BFGS: 111 15:24:13 -99.623344 0.6026 BFGS: 112 15:24:14 -99.717379 0.6003 BFGS: 113 15:24:16 -99.810374 0.5980 BFGS: 114 15:24:17 -99.902341 0.5957 BFGS: 115 15:24:20 -99.993295 0.5934 BFGS: 116 15:24:23 -100.083249 0.5911 BFGS: 117 15:24:24 -100.172219 0.5888 BFGS: 118 15:24:25 -100.260221 0.5866 BFGS: 119 15:24:27 -100.347272 0.5843 BFGS: 120 15:24:27 -100.433389 0.5821 BFGS: 121 15:24:30 -100.518592 0.5798 BFGS: 122 15:24:32 -100.602897 0.5776 BFGS: 123 15:24:34 -100.686327 0.5754 BFGS: 124 15:24:37 -100.768899 0.5732 BFGS: 125 15:24:38 -100.850635 0.5710 BFGS: 126 15:24:39 -100.931555 0.5689 BFGS: 127 15:24:40 -101.011681 0.5667 BFGS: 128 15:24:42 -101.091033 0.5646 BFGS: 129 15:24:43 -101.169633 0.5624 BFGS: 130 15:24:44 -101.247503 0.5603 BFGS: 131 15:24:45 -101.324665 0.5582 BFGS: 132 15:24:46 -101.401140 0.5561 BFGS: 133 15:24:47 -101.476951 0.5540 BFGS: 134 15:24:49 -101.552120 0.5520 BFGS: 135 15:24:51 -101.626668 0.5499 BFGS: 136 15:24:53 -101.700618 0.5479 BFGS: 137 15:24:54 -101.773992 0.5459 BFGS: 138 15:24:55 -101.846812 0.5439 BFGS: 139 15:24:56 -101.919099 0.5419 BFGS: 140 15:24:58 -101.990875 0.5399 BFGS: 141 15:24:59 -102.062163 0.5379 BFGS: 142 15:25:01 -102.132983 0.5360 BFGS: 143 15:25:04 -102.203358 0.5341 BFGS: 144 15:25:06 -102.273308 0.5321 BFGS: 145 15:25:07 -102.342856 0.5302 BFGS: 146 15:25:08 -102.412022 0.5283 BFGS: 147 15:25:10 -102.480827 0.5264 BFGS: 148 15:25:12 -102.549293 0.5246 BFGS: 149 15:25:14 -102.617441 0.5227 BFGS: 150 15:25:16 -102.685291 0.5208 BFGS: 151 15:25:17 -102.752865 0.5190 BFGS: 152 15:25:19 -102.820183 0.5172 BFGS: 153 15:25:19 -102.887266 0.5154 BFGS: 154 15:25:20 -102.954136 0.5136 BFGS: 155 15:25:21 -103.020812 0.5118 BFGS: 156 15:25:23 -103.087316 0.5100 BFGS: 157 15:25:25 -103.153668 0.5082 BFGS: 158 15:25:27 -103.219889 0.5065 BFGS: 159 15:25:29 -103.286001 0.5047 BFGS: 160 15:25:30 -103.352024 0.5030 BFGS: 161 15:25:31 -103.417978 0.5012 BFGS: 162 15:25:33 -103.483885 0.4995 BFGS: 163 15:25:34 -103.549765 0.4978 BFGS: 164 15:25:34 -103.615639 0.4961 BFGS: 165 15:25:36 -103.681525 0.4944 BFGS: 166 15:25:36 -103.747507 0.4927 BFGS: 167 15:25:36 -103.813670 0.4910 BFGS: 168 15:25:38 -103.880089 0.4893 BFGS: 169 15:25:39 -103.946830 0.4876 BFGS: 170 15:25:40 -104.013952 0.4859 BFGS: 171 15:25:41 -104.081508 0.4842 BFGS: 172 15:25:42 -104.149547 0.4825 BFGS: 173 15:25:43 -104.218114 0.4808 BFGS: 174 15:25:45 -104.287248 0.4791 BFGS: 175 15:25:46 -104.356988 0.4774 BFGS: 176 15:25:47 -104.427370 0.4757 BFGS: 177 15:25:48 -104.498426 0.4740 BFGS: 178 15:25:50 -104.570188 0.4723 BFGS: 179 15:25:52 -104.642685 0.4706 BFGS: 180 15:25:54 -104.715947 0.4689 BFGS: 181 15:25:55 -104.789999 0.4672 BFGS: 182 15:25:57 -104.864869 0.4654 BFGS: 183 15:25:58 -104.940583 0.4637 BFGS: 184 15:25:59 -105.017164 0.4619 BFGS: 185 15:26:01 -105.094639 0.4602 BFGS: 186 15:26:01 -105.173032 0.4584 BFGS: 187 15:26:03 -105.252366 0.4566 BFGS: 188 15:26:04 -105.332668 0.4548 BFGS: 189 15:26:05 -105.413961 0.4530 BFGS: 190 15:26:07 -105.496271 0.4512 BFGS: 191 15:26:08 -105.579623 0.4494 BFGS: 192 15:26:08 -105.664044 0.4476 BFGS: 193 15:26:10 -105.749560 0.4457 BFGS: 194 15:26:11 -105.836199 0.4439 BFGS: 195 15:26:14 -105.923990 0.4420 BFGS: 196 15:26:15 -106.012962 0.4402 BFGS: 197 15:26:15 -106.103146 0.4383 BFGS: 198 15:26:17 -106.194573 0.4364 BFGS: 199 15:26:18 -106.287277 0.4345 BFGS: 200 15:26:20 -106.381291 0.4326 BFGS: 201 15:26:22 -106.476651 0.4307 BFGS: 202 15:26:23 -106.573400 0.4288 BFGS: 203 15:26:24 -106.671566 0.4269 BFGS: 204 15:26:25 -106.771195 0.4249 BFGS: 205 15:26:26 -106.872328 0.4230 BFGS: 206 15:26:27 -106.975010 0.4210 BFGS: 207 15:26:28 -107.079286 0.4191 BFGS: 208 15:26:29 -107.185204 0.4171 BFGS: 209 15:26:31 -107.292814 0.4151 BFGS: 210 15:26:32 -107.402171 0.4131 BFGS: 211 15:26:33 -107.513322 0.4111 BFGS: 212 15:26:34 -107.626323 0.4091 BFGS: 213 15:26:35 -107.741233 0.4070 BFGS: 214 15:26:36 -107.858110 0.4050 BFGS: 215 15:26:37 -107.977017 0.4029 BFGS: 216 15:26:38 -108.098017 0.4008 BFGS: 217 15:26:39 -108.221176 0.3988 BFGS: 218 15:26:40 -108.346560 0.3967 BFGS: 219 15:26:42 -108.474240 0.3945 BFGS: 220 15:26:45 -108.604286 0.3924 BFGS: 221 15:26:49 -108.736772 0.3903 BFGS: 222 15:26:51 -108.871773 0.3881 BFGS: 223 15:26:53 -109.009365 0.3860 BFGS: 224 15:26:55 -109.149624 0.3838 BFGS: 225 15:26:57 -109.292631 0.3816 BFGS: 226 15:26:59 -109.438464 0.3794 BFGS: 227 15:27:02 -109.587205 0.3771 BFGS: 228 15:27:03 -109.738933 0.3749 BFGS: 229 15:27:05 -109.893730 0.3726 BFGS: 230 15:27:07 -110.051676 0.3704 BFGS: 231 15:27:09 -110.212851 0.3681 BFGS: 232 15:27:10 -110.377334 0.3658 BFGS: 233 15:27:11 -110.545202 0.3634 BFGS: 234 15:27:12 -110.716529 0.3611 BFGS: 235 15:27:13 -110.891389 0.3587 BFGS: 236 15:27:14 -111.069849 0.3563 BFGS: 237 15:27:16 -111.251974 0.3539 BFGS: 238 15:27:17 -111.437823 0.3515 BFGS: 239 15:27:18 -111.627451 0.3491 BFGS: 240 15:27:19 -111.820905 0.3466 BFGS: 241 15:27:20 -112.018225 0.3441 BFGS: 242 15:27:21 -112.219441 0.3417 BFGS: 243 15:27:22 -112.424577 0.3391 BFGS: 244 15:27:22 -112.633644 0.3366 BFGS: 245 15:27:24 -112.846642 0.3341 BFGS: 246 15:27:25 -113.063559 0.3315 BFGS: 247 15:27:27 -113.284368 0.3345 BFGS: 248 15:27:28 -113.509030 0.3383 BFGS: 249 15:27:30 -113.737488 0.3419 BFGS: 250 15:27:32 -113.969669 0.3454 BFGS: 251 15:27:34 -114.205483 0.3488 BFGS: 252 15:27:35 -114.444822 0.3519 BFGS: 253 15:27:36 -114.687556 0.3549 BFGS: 254 15:27:37 -114.933538 0.3577 BFGS: 255 15:27:37 -115.182600 0.3603 BFGS: 256 15:27:38 -115.434552 0.3626 BFGS: 257 15:27:39 -115.689185 0.3648 BFGS: 258 15:27:40 -115.946266 0.3666 BFGS: 259 15:27:41 -116.205545 0.3682 BFGS: 260 15:27:42 -116.466749 0.3696 BFGS: 261 15:27:43 -116.729586 0.3706 BFGS: 262 15:27:44 -116.993746 0.3714 BFGS: 263 15:27:45 -117.258904 0.3719 BFGS: 264 15:27:47 -117.524717 0.3721 BFGS: 265 15:27:48 -117.790840 0.3719 BFGS: 266 15:27:49 -118.056931 0.3715 BFGS: 267 15:27:50 -118.322725 0.3707 BFGS: 268 15:27:52 -118.587954 0.3695 BFGS: 269 15:27:54 -118.852343 0.3680 BFGS: 270 15:27:56 -119.115612 0.3660 BFGS: 271 15:27:58 -119.377476 0.3637 BFGS: 272 15:27:58 -119.637647 0.3610 BFGS: 273 15:28:00 -119.895832 0.3579 BFGS: 274 15:28:01 -120.151738 0.3543 BFGS: 275 15:28:02 -120.405068 0.3503 BFGS: 276 15:28:03 -120.655527 0.3459 BFGS: 277 15:28:04 -120.902820 0.3411 BFGS: 278 15:28:05 -121.146653 0.3359 BFGS: 279 15:28:08 -121.386737 0.3302 BFGS: 280 15:28:09 -121.622785 0.3241 BFGS: 281 15:28:09 -121.854519 0.3175 BFGS: 282 15:28:10 -122.081664 0.3106 BFGS: 283 15:28:12 -122.303958 0.3032 BFGS: 284 15:28:13 -122.521143 0.2954 BFGS: 285 15:28:13 -122.732976 0.2872 BFGS: 286 15:28:13 -122.939224 0.2786 BFGS: 287 15:28:14 -123.139668 0.2696 BFGS: 288 15:28:14 -123.334103 0.2602 BFGS: 289 15:28:15 -123.522340 0.2505 BFGS: 290 15:28:16 -123.704207 0.2404 BFGS: 291 15:28:17 -123.879549 0.2300 BFGS: 292 15:28:19 -124.048233 0.2278 BFGS: 293 15:28:20 -124.210141 0.2266 BFGS: 294 15:28:20 -124.365181 0.2255 BFGS: 295 15:28:21 -124.513279 0.2245 BFGS: 296 15:28:21 -124.654387 0.2235 BFGS: 297 15:28:22 -124.788477 0.2226 BFGS: 298 15:28:23 -124.915548 0.2217 BFGS: 299 15:28:24 -125.035621 0.2208 BFGS: 300 15:28:25 -125.148744 0.2200 BFGS: 301 15:28:26 -125.254989 0.2193 BFGS: 302 15:28:26 -125.354453 0.2185 BFGS: 303 15:28:27 -125.447259 0.2179 BFGS: 304 15:28:28 -125.533553 0.2172 BFGS: 305 15:28:29 -125.613510 0.2166 BFGS: 306 15:28:30 -125.687325 0.2160 BFGS: 307 15:28:30 -125.755219 0.2154 BFGS: 308 15:28:31 -125.817436 0.2148 BFGS: 309 15:28:32 -125.874241 0.2142 BFGS: 310 15:28:33 -125.925920 0.2137 BFGS: 311 15:28:35 -125.972780 0.2131 BFGS: 312 15:28:36 -126.015144 0.2125 BFGS: 313 15:28:37 -126.053351 0.2120 BFGS: 314 15:28:39 -126.087753 0.2114 BFGS: 315 15:28:39 -126.118713 0.2107 BFGS: 316 15:28:41 -126.146599 0.2101 BFGS: 317 15:28:42 -126.171784 0.2094 BFGS: 318 15:28:44 -126.194635 0.2087 BFGS: 319 15:28:45 -126.215513 0.2079 BFGS: 320 15:28:46 -126.234762 0.2071 BFGS: 321 15:28:47 -126.252706 0.2063 BFGS: 322 15:28:48 -126.269638 0.2053 BFGS: 323 15:28:50 -126.285821 0.2044 BFGS: 324 15:28:51 -126.301479 0.2034 BFGS: 325 15:28:52 -126.316800 0.2023 BFGS: 326 15:28:53 -126.331933 0.2012 BFGS: 327 15:28:54 -126.346995 0.2000 BFGS: 328 15:28:56 -126.362075 0.1988 BFGS: 329 15:28:57 -126.377237 0.1976 BFGS: 330 15:28:58 -126.392526 0.1963 BFGS: 331 15:29:00 -126.407973 0.1950 BFGS: 332 15:29:00 -126.423599 0.1936 BFGS: 333 15:29:02 -126.439418 0.1923 BFGS: 334 15:29:03 -126.455439 0.1909 BFGS: 335 15:29:04 -126.471671 0.1895 BFGS: 336 15:29:05 -126.488119 0.1881 BFGS: 337 15:29:06 -126.504788 0.1867 BFGS: 338 15:29:07 -126.521682 0.1853 BFGS: 339 15:29:08 -126.538806 0.1839 BFGS: 340 15:29:09 -126.556162 0.1825 BFGS: 341 15:29:10 -126.573753 0.1811 BFGS: 342 15:29:11 -126.591580 0.1798 BFGS: 343 15:29:11 -126.609642 0.1784 BFGS: 344 15:29:12 -126.627940 0.1771 BFGS: 345 15:29:13 -126.646469 0.1757 BFGS: 346 15:29:14 -126.665228 0.1744 BFGS: 347 15:29:15 -126.684212 0.1731 BFGS: 348 15:29:16 -126.703417 0.1719 BFGS: 349 15:29:16 -126.722837 0.1706 BFGS: 350 15:29:18 -126.742466 0.1693 BFGS: 351 15:29:19 -126.762298 0.1681 BFGS: 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0.0304 BFGS: 721 15:35:21 -130.837548 0.0303 BFGS: 722 15:35:22 -130.840519 0.0301 BFGS: 723 15:35:24 -130.843472 0.0299 BFGS: 724 15:35:25 -130.846407 0.0298 BFGS: 725 15:35:27 -130.849324 0.0296 BFGS: 726 15:35:28 -130.852222 0.0295 BFGS: 727 15:35:29 -130.855103 0.0293 BFGS: 728 15:35:30 -130.857966 0.0291 BFGS: 729 15:35:31 -130.860811 0.0290 BFGS: 730 15:35:32 -130.863639 0.0288 BFGS: 731 15:35:33 -130.866450 0.0286 BFGS: 732 15:35:34 -130.869244 0.0285 BFGS: 733 15:35:35 -130.872020 0.0283 BFGS: 734 15:35:36 -130.874780 0.0281 BFGS: 735 15:35:37 -130.877523 0.0280 BFGS: 736 15:35:39 -130.880249 0.0278 BFGS: 737 15:35:41 -130.882959 0.0276 BFGS: 738 15:35:42 -130.885653 0.0275 BFGS: 739 15:35:43 -130.888330 0.0273 BFGS: 740 15:35:44 -130.890992 0.0271 BFGS: 741 15:35:45 -130.893638 0.0269 BFGS: 742 15:35:46 -130.896268 0.0268 BFGS: 743 15:35:47 -130.898883 0.0266 BFGS: 744 15:35:48 -130.901483 0.0264 BFGS: 745 15:35:49 -130.904068 0.0262 BFGS: 746 15:35:50 -130.906638 0.0261 BFGS: 747 15:35:51 -130.909194 0.0259 BFGS: 748 15:35:52 -130.911735 0.0257 BFGS: 749 15:35:54 -130.914262 0.0255 BFGS: 750 15:35:55 -130.916775 0.0254 BFGS: 751 15:35:56 -130.919275 0.0252 BFGS: 752 15:35:57 -130.921761 0.0250 BFGS: 753 15:35:57 -130.924233 0.0248 BFGS: 754 15:35:58 -130.926693 0.0246 BFGS: 755 15:35:59 -130.929140 0.0244 BFGS: 756 15:35:59 -130.931575 0.0242 BFGS: 757 15:36:00 -130.933997 0.0241 BFGS: 758 15:36:01 -130.936408 0.0239 BFGS: 759 15:36:01 -130.938807 0.0237 BFGS: 760 15:36:03 -130.941194 0.0235 BFGS: 761 15:36:04 -130.943571 0.0233 BFGS: 762 15:36:05 -130.945938 0.0231 BFGS: 763 15:36:06 -130.948294 0.0229 BFGS: 764 15:36:08 -130.950640 0.0227 BFGS: 765 15:36:09 -130.952977 0.0225 BFGS: 766 15:36:13 -130.955305 0.0223 BFGS: 767 15:36:15 -130.957624 0.0221 BFGS: 768 15:36:17 -130.959935 0.0219 BFGS: 769 15:36:21 -130.962238 0.0217 BFGS: 770 15:36:23 -130.964535 0.0215 BFGS: 771 15:36:25 -130.966824 0.0213 BFGS: 772 15:36:27 -130.969107 0.0211 BFGS: 773 15:36:29 -130.971385 0.0209 BFGS: 774 15:36:31 -130.973658 0.0206 BFGS: 775 15:36:32 -130.975926 0.0204 BFGS: 776 15:36:33 -130.978191 0.0202 BFGS: 777 15:36:34 -130.980453 0.0200 BFGS: 778 15:36:35 -130.982713 0.0198 BFGS: 779 15:36:36 -130.984971 0.0195 BFGS: 780 15:36:37 -130.987229 0.0193 BFGS: 781 15:36:38 -130.989488 0.0191 BFGS: 782 15:36:40 -130.991748 0.0188 BFGS: 783 15:36:41 -130.994010 0.0186 BFGS: 784 15:36:42 -130.996277 0.0184 BFGS: 785 15:36:43 -130.998548 0.0181 BFGS: 786 15:36:44 -131.000825 0.0179 BFGS: 787 15:36:46 -131.003110 0.0176 BFGS: 788 15:36:47 -131.005405 0.0174 BFGS: 789 15:36:48 -131.007710 0.0171 BFGS: 790 15:36:49 -131.010029 0.0169 BFGS: 791 15:36:50 -131.012363 0.0166 BFGS: 792 15:36:51 -131.014714 0.0163 BFGS: 793 15:36:53 -131.017085 0.0160 BFGS: 794 15:36:54 -131.019478 0.0158 BFGS: 795 15:36:55 -131.021898 0.0155 BFGS: 796 15:36:56 -131.024348 0.0152 BFGS: 797 15:36:57 -131.026831 0.0149 BFGS: 798 15:36:59 -131.029353 0.0146 BFGS: 799 15:37:00 -131.031920 0.0142 BFGS: 800 15:37:01 -131.034537 0.0139 BFGS: 801 15:37:02 -131.037212 0.0136 BFGS: 802 15:37:03 -131.039955 0.0132 BFGS: 803 15:37:04 -131.042777 0.0128 BFGS: 804 15:37:05 -131.045693 0.0124 BFGS: 805 15:37:06 -131.048720 0.0123 BFGS: 806 15:37:07 -131.051882 0.0124 BFGS: 807 15:37:08 -131.055213 0.0124 BFGS: 808 15:37:09 -131.058760 0.0124 BFGS: 809 15:37:11 -131.062596 0.0123 BFGS: 810 15:37:12 -131.066848 0.0122 BFGS: 811 15:37:14 -131.071769 0.0119 BFGS: 812 15:37:14 -131.078038 0.0113 BFGS: 813 15:37:16 -131.084275 0.0098 BFGS: 814 15:37:18 -131.086374 0.0096 BFGS: 815 15:37:19 -131.088154 0.0095 BFGS: 816 15:37:21 -131.089853 0.0094 BFGS: 817 15:37:22 -131.091510 0.0092 BFGS: 818 15:37:23 -131.093138 0.0091 BFGS: 819 15:37:24 -131.094741 0.0090 BFGS: 820 15:37:25 -131.096319 0.0089 BFGS: 821 15:37:26 -131.097874 0.0088 BFGS: 822 15:37:27 -131.099405 0.0086 BFGS: 823 15:37:28 -131.100912 0.0085 BFGS: 824 15:37:28 -131.102395 0.0084 BFGS: 825 15:37:29 -131.103854 0.0083 BFGS: 826 15:37:30 -131.105289 0.0081 BFGS: 827 15:37:31 -131.106699 0.0080 BFGS: 828 15:37:32 -131.108085 0.0079 BFGS: 829 15:37:33 -131.109446 0.0077 BFGS: 830 15:37:35 -131.110782 0.0076 BFGS: 831 15:37:36 -131.112092 0.0075 BFGS: 832 15:37:37 -131.113378 0.0074 BFGS: 833 15:37:39 -131.114638 0.0072 BFGS: 834 15:37:41 -131.115873 0.0071 BFGS: 835 15:37:43 -131.117083 0.0069 BFGS: 836 15:37:45 -131.118266 0.0068 BFGS: 837 15:37:47 -131.119424 0.0067 BFGS: 838 15:37:49 -131.120556 0.0065 BFGS: 839 15:37:51 -131.121662 0.0064 BFGS: 840 15:37:54 -131.122742 0.0062 BFGS: 841 15:37:55 -131.123795 0.0061 BFGS: 842 15:37:57 -131.124822 0.0059 BFGS: 843 15:37:57 -131.125822 0.0058 BFGS: 844 15:37:58 -131.126795 0.0056 BFGS: 845 15:37:58 -131.127741 0.0055 BFGS: 846 15:38:00 -131.128660 0.0053 BFGS: 847 15:38:00 -131.129552 0.0052 BFGS: 848 15:38:01 -131.130417 0.0050 BFGS: 849 15:38:02 -131.131254 0.0049 BFGS: 850 15:38:03 -131.132063 0.0047 BFGS: 851 15:38:04 -131.132844 0.0045 BFGS: 852 15:38:04 -131.133598 0.0044 BFGS: 853 15:38:05 -131.134323 0.0042 BFGS: 854 15:38:06 -131.135019 0.0040 BFGS: 855 15:38:07 -131.135688 0.0039 BFGS: 856 15:38:09 -131.136327 0.0037 BFGS: 857 15:38:09 -131.136938 0.0035 BFGS: 858 15:38:10 -131.137520 0.0034 BFGS: 859 15:38:11 -131.138072 0.0032 BFGS: 860 15:38:12 -131.138595 0.0030 BFGS: 861 15:38:12 -131.139089 0.0028 BFGS: 862 15:38:12 -131.139552 0.0027 BFGS: 863 15:38:13 -131.139986 0.0025 BFGS: 864 15:38:14 -131.140390 0.0023 BFGS: 865 15:38:15 -131.140764 0.0021 BFGS: 866 15:38:17 -131.141107 0.0019 BFGS: 867 15:38:17 -131.141420 0.0018 BFGS: 868 15:38:18 -131.141702 0.0016 BFGS: 869 15:38:19 -131.141953 0.0014 BFGS: 870 15:38:20 -131.142173 0.0012 BFGS: 871 15:38:21 -131.142361 0.0010 BFGS: 872 15:38:22 -131.142518 0.0009 BFGS: 873 15:38:23 -131.142644 0.0009 BFGS: 874 15:38:23 -131.142737 0.0009 BFGS: 875 15:38:24 -131.142798 0.0009 BFGS: 876 15:38:25 -131.142818 0.0008 BFGS: 877 15:38:26 -131.142819 0.0008 BFGS: 878 15:38:27 -131.142830 0.0004 BFGS: 879 15:38:29 -131.142830 0.0002 BFGS: 880 15:38:30 -131.142829 0.0002 BFGS: 881 15:38:31 -131.142828 0.0002 BFGS: 882 15:38:31 -131.142828 0.0000 BFGS: 883 15:38:33 -131.142828 0.0000 BFGS: 884 15:38:36 -131.142828 0.0000 BFGS: 885 15:38:38 -131.142828 0.0000 BFGS: 886 15:38:42 -131.142829 0.0000 BFGS: 887 15:38:45 -131.142829 0.0000 BFGS: 888 15:38:46 -131.142829 0.0000 BFGS: 889 15:38:47 -131.142829 0.0000 BFGS: 890 15:38:48 -131.142829 0.0000 BFGS: 891 15:38:49 -131.142829 0.0000 BFGS: 892 15:38:50 -131.142829 0.0000 BFGS: 893 15:38:50 -131.142829 0.0000 BFGS: 894 15:38:51 -131.142829 0.0000 BFGS: 895 15:38:52 -131.142829 0.0000 BFGS: 896 15:38:53 -131.142829 0.0000 BFGS: 897 15:38:53 -131.142829 0.0000 BFGS: 898 15:38:54 -131.142829 0.0000 Minimization converged after 898 steps. Maximum force component: 8.130008516530266e-10 eV/Angstrom Maximum stress component: 3.449146025410735e-12 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', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.34771317e-01 8.34771317e-01 8.34771317e-01] [1.65228683e-01 1.65228683e-01 8.34771317e-01] [1.65228683e-01 8.34771317e-01 1.65228683e-01] [8.34771317e-01 1.65228683e-01 1.65228683e-01] [3.34771317e-01 3.34771317e-01 3.34771317e-01] [6.65228683e-01 6.65228683e-01 3.34771317e-01] [3.34771317e-01 6.65228683e-01 6.65228683e-01] [6.65228683e-01 3.34771317e-01 6.65228683e-01] [8.34771317e-01 3.34771317e-01 3.34771317e-01] [1.65228683e-01 6.65228683e-01 3.34771317e-01] [1.65228683e-01 3.34771317e-01 6.65228683e-01] [8.34771317e-01 6.65228683e-01 6.65228683e-01] [3.34771317e-01 8.34771317e-01 8.34771317e-01] [6.65228683e-01 1.65228683e-01 8.34771317e-01] [3.34771317e-01 1.65228683e-01 1.65228683e-01] [6.65228683e-01 8.34771317e-01 1.65228683e-01] [3.34771317e-01 8.34771317e-01 3.34771317e-01] [6.65228683e-01 1.65228683e-01 3.34771317e-01] [6.65228683e-01 8.34771317e-01 6.65228683e-01] [3.34771317e-01 1.65228683e-01 6.65228683e-01] [8.34771317e-01 3.34771317e-01 8.34771317e-01] [1.65228683e-01 6.65228683e-01 8.34771317e-01] [8.34771317e-01 6.65228683e-01 1.65228683e-01] [1.65228683e-01 3.34771317e-01 1.65228683e-01] [3.34771317e-01 3.34771317e-01 8.34771317e-01] [6.65228683e-01 6.65228683e-01 8.34771317e-01] [6.65228683e-01 3.34771317e-01 1.65228683e-01] [3.34771317e-01 6.65228683e-01 1.65228683e-01] [8.34771317e-01 8.34771317e-01 3.34771317e-01] [1.65228683e-01 1.65228683e-01 3.34771317e-01] [8.34771317e-01 1.65228683e-01 6.65228683e-01] [1.65228683e-01 8.34771317e-01 6.65228683e-01] [4.79503179e-01 1.77964543e-01 3.85228657e-01] [5.20496821e-01 8.22035457e-01 3.85228657e-01] [5.20496821e-01 1.77964543e-01 6.14771343e-01] [4.79503179e-01 8.22035457e-01 6.14771343e-01] [3.85228657e-01 4.79503179e-01 1.77964543e-01] [3.85228657e-01 5.20496821e-01 8.22035457e-01] [6.14771343e-01 5.20496821e-01 1.77964543e-01] [6.14771343e-01 4.79503179e-01 8.22035457e-01] [1.77964543e-01 3.85228657e-01 4.79503179e-01] [8.22035457e-01 3.85228657e-01 5.20496821e-01] [1.77964543e-01 6.14771343e-01 5.20496821e-01] [8.22035457e-01 6.14771343e-01 4.79503179e-01] [6.77964543e-01 9.79503179e-01 8.85228657e-01] [3.22035457e-01 2.04968206e-02 8.85228657e-01] [6.77964543e-01 2.04968206e-02 1.14771343e-01] [3.22035457e-01 9.79503179e-01 1.14771343e-01] [9.79503179e-01 8.85228657e-01 6.77964543e-01] [2.04968206e-02 8.85228657e-01 3.22035457e-01] [2.04968206e-02 1.14771343e-01 6.77964543e-01] [9.79503179e-01 1.14771343e-01 3.22035457e-01] [8.85228657e-01 6.77964543e-01 9.79503179e-01] [8.85228657e-01 3.22035457e-01 2.04968206e-02] [1.14771343e-01 6.77964543e-01 2.04968206e-02] [1.14771343e-01 3.22035457e-01 9.79503179e-01] [4.79503179e-01 6.77964543e-01 8.85228657e-01] [5.20496821e-01 3.22035457e-01 8.85228657e-01] [5.20496821e-01 6.77964543e-01 1.14771343e-01] [4.79503179e-01 3.22035457e-01 1.14771343e-01] [3.85228657e-01 9.79503179e-01 6.77964543e-01] [3.85228657e-01 2.04968206e-02 3.22035457e-01] [6.14771343e-01 2.04968206e-02 6.77964543e-01] [6.14771343e-01 9.79503179e-01 3.22035457e-01] [1.77964543e-01 8.85228657e-01 9.79503179e-01] [8.22035457e-01 8.85228657e-01 2.04968206e-02] [1.77964543e-01 1.14771343e-01 2.04968206e-02] [8.22035457e-01 1.14771343e-01 9.79503179e-01] [6.77964543e-01 4.79503179e-01 3.85228657e-01] [3.22035457e-01 5.20496821e-01 3.85228657e-01] [6.77964543e-01 5.20496821e-01 6.14771343e-01] [3.22035457e-01 4.79503179e-01 6.14771343e-01] [9.79503179e-01 3.85228657e-01 1.77964543e-01] [2.04968206e-02 3.85228657e-01 8.22035457e-01] [2.04968206e-02 6.14771343e-01 1.77964543e-01] [9.79503179e-01 6.14771343e-01 8.22035457e-01] [8.85228657e-01 1.77964543e-01 4.79503179e-01] [8.85228657e-01 8.22035457e-01 5.20496821e-01] [1.14771343e-01 1.77964543e-01 5.20496821e-01] [1.14771343e-01 8.22035457e-01 4.79503179e-01] [9.79503179e-01 1.77964543e-01 8.85228657e-01] [2.04968206e-02 8.22035457e-01 8.85228657e-01] [2.04968206e-02 1.77964543e-01 1.14771343e-01] [9.79503179e-01 8.22035457e-01 1.14771343e-01] [8.85228657e-01 4.79503179e-01 6.77964543e-01] [8.85228657e-01 5.20496821e-01 3.22035457e-01] [1.14771343e-01 5.20496821e-01 6.77964543e-01] [1.14771343e-01 4.79503179e-01 3.22035457e-01] [6.77964543e-01 3.85228657e-01 9.79503179e-01] [3.22035457e-01 3.85228657e-01 2.04968206e-02] [6.77964543e-01 6.14771343e-01 2.04968206e-02] [3.22035457e-01 6.14771343e-01 9.79503179e-01] [1.77964543e-01 9.79503179e-01 3.85228657e-01] [8.22035457e-01 2.04968206e-02 3.85228657e-01] [1.77964543e-01 2.04968206e-02 6.14771343e-01] [8.22035457e-01 9.79503179e-01 6.14771343e-01] [4.79503179e-01 8.85228657e-01 1.77964543e-01] [5.20496821e-01 8.85228657e-01 8.22035457e-01] [5.20496821e-01 1.14771343e-01 1.77964543e-01] [4.79503179e-01 1.14771343e-01 8.22035457e-01] [3.85228657e-01 6.77964543e-01 4.79503179e-01] [3.85228657e-01 3.22035457e-01 5.20496821e-01] [6.14771343e-01 6.77964543e-01 5.20496821e-01] [6.14771343e-01 3.22035457e-01 4.79503179e-01] [9.79503179e-01 6.77964543e-01 3.85228657e-01] [2.04968206e-02 3.22035457e-01 3.85228657e-01] [2.04968206e-02 6.77964543e-01 6.14771343e-01] [9.79503179e-01 3.22035457e-01 6.14771343e-01] [8.85228657e-01 9.79503179e-01 1.77964543e-01] [8.85228657e-01 2.04968206e-02 8.22035457e-01] [1.14771343e-01 2.04968206e-02 1.77964543e-01] [1.14771343e-01 9.79503179e-01 8.22035457e-01] [6.77964543e-01 8.85228657e-01 4.79503179e-01] [3.22035457e-01 8.85228657e-01 5.20496821e-01] [6.77964543e-01 1.14771343e-01 5.20496821e-01] [3.22035457e-01 1.14771343e-01 4.79503179e-01] [1.77964543e-01 4.79503179e-01 8.85228657e-01] [8.22035457e-01 5.20496821e-01 8.85228657e-01] [1.77964543e-01 5.20496821e-01 1.14771343e-01] [8.22035457e-01 4.79503179e-01 1.14771343e-01] [4.79503179e-01 3.85228657e-01 6.77964543e-01] [5.20496821e-01 3.85228657e-01 3.22035457e-01] [5.20496821e-01 6.14771343e-01 6.77964543e-01] [4.79503179e-01 6.14771343e-01 3.22035457e-01] [3.85228657e-01 1.77964543e-01 9.79503179e-01] [3.85228657e-01 8.22035457e-01 2.04968206e-02] [6.14771343e-01 1.77964543e-01 2.04968206e-02] [6.14771343e-01 8.22035457e-01 9.79503179e-01] [1.91698701e-16 1.91698701e-16 1.91698701e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.91698701e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.91698701e-16 1.91698701e-16] [5.00000000e-01 1.91698701e-16 5.00000000e-01] [1.91698701e-16 5.00000000e-01 1.91698701e-16] [5.00000000e-01 5.00000000e-01 1.91698701e-16] [1.91698701e-16 1.91698701e-16 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [1.88393418e-01 1.88393418e-01 1.88393418e-01] [8.11606582e-01 8.11606582e-01 1.88393418e-01] [8.11606582e-01 1.88393418e-01 8.11606582e-01] [1.88393418e-01 8.11606582e-01 8.11606582e-01] [6.88393418e-01 6.88393418e-01 6.88393418e-01] [3.11606582e-01 3.11606582e-01 6.88393418e-01] [6.88393418e-01 3.11606582e-01 3.11606582e-01] [3.11606582e-01 6.88393418e-01 3.11606582e-01] [1.88393418e-01 6.88393418e-01 6.88393418e-01] [8.11606582e-01 3.11606582e-01 6.88393418e-01] [8.11606582e-01 6.88393418e-01 3.11606582e-01] [1.88393418e-01 3.11606582e-01 3.11606582e-01] [6.88393418e-01 1.88393418e-01 1.88393418e-01] [3.11606582e-01 8.11606582e-01 1.88393418e-01] [6.88393418e-01 8.11606582e-01 8.11606582e-01] [3.11606582e-01 1.88393418e-01 8.11606582e-01] [6.88393418e-01 1.88393418e-01 6.88393418e-01] [3.11606582e-01 8.11606582e-01 6.88393418e-01] [3.11606582e-01 1.88393418e-01 3.11606582e-01] [6.88393418e-01 8.11606582e-01 3.11606582e-01] [1.88393418e-01 6.88393418e-01 1.88393418e-01] [8.11606582e-01 3.11606582e-01 1.88393418e-01] [1.88393418e-01 3.11606582e-01 8.11606582e-01] [8.11606582e-01 6.88393418e-01 8.11606582e-01] [6.88393418e-01 6.88393418e-01 1.88393418e-01] [3.11606582e-01 3.11606582e-01 1.88393418e-01] [3.11606582e-01 6.88393418e-01 8.11606582e-01] [6.88393418e-01 3.11606582e-01 8.11606582e-01] [1.88393418e-01 1.88393418e-01 6.88393418e-01] [8.11606582e-01 8.11606582e-01 6.88393418e-01] [1.88393418e-01 8.11606582e-01 3.11606582e-01] [8.11606582e-01 1.88393418e-01 3.11606582e-01]] cellpar = Cell([[22.46478094157557, 8.875827011532277e-32, 5.8916456199429596e-33], [9.558742086381116e-32, 22.46478094157557, -6.060776430198575e-18], [-4.7759825464556777e-33, -6.060776430198565e-18, 22.46478094157557]]) forces = [[ 1.68585333e-11 1.68585333e-11 1.68585333e-11] [-1.68585333e-11 -1.68585333e-11 1.68585333e-11] [-1.68585333e-11 1.68585333e-11 -1.68585333e-11] [ 1.68585333e-11 -1.68585333e-11 -1.68585333e-11] [ 1.68585333e-11 1.68585333e-11 1.68585333e-11] [-1.68585333e-11 -1.68585333e-11 1.68585333e-11] [ 1.68585333e-11 -1.68585333e-11 -1.68585333e-11] [-1.68585333e-11 1.68585333e-11 -1.68585333e-11] [ 1.68585333e-11 1.68585333e-11 1.68585333e-11] [-1.68585333e-11 -1.68585333e-11 1.68585333e-11] [-1.68585333e-11 1.68585333e-11 -1.68585333e-11] [ 1.68585333e-11 -1.68585333e-11 -1.68585333e-11] [ 1.68585333e-11 1.68585333e-11 1.68585333e-11] [-1.68585333e-11 -1.68585333e-11 1.68585333e-11] [ 1.68585333e-11 -1.68585333e-11 -1.68585333e-11] [-1.68585333e-11 1.68585333e-11 -1.68585333e-11] [ 1.68585333e-11 1.68585333e-11 1.68585333e-11] [-1.68585333e-11 -1.68585333e-11 1.68585333e-11] [-1.68585333e-11 1.68585333e-11 -1.68585333e-11] [ 1.68585333e-11 -1.68585333e-11 -1.68585333e-11] [ 1.68585333e-11 1.68585333e-11 1.68585333e-11] [-1.68585333e-11 -1.68585333e-11 1.68585333e-11] [ 1.68585333e-11 -1.68585333e-11 -1.68585333e-11] [-1.68585333e-11 1.68585333e-11 -1.68585333e-11] [ 1.68585333e-11 1.68585333e-11 1.68585333e-11] [-1.68585333e-11 -1.68585333e-11 1.68585333e-11] [-1.68585333e-11 1.68585333e-11 -1.68585333e-11] [ 1.68585333e-11 -1.68585333e-11 -1.68585333e-11] [ 1.68585333e-11 1.68585333e-11 1.68585333e-11] [-1.68585333e-11 -1.68585333e-11 1.68585333e-11] [ 1.68585333e-11 -1.68585333e-11 -1.68585333e-11] [-1.68585333e-11 1.68585333e-11 -1.68585333e-11] [-1.40567690e-10 -1.58551254e-10 4.42631414e-11] [ 1.40567690e-10 1.58551254e-10 4.42631414e-11] [ 1.40567690e-10 -1.58551254e-10 -4.42631414e-11] [-1.40567690e-10 1.58551254e-10 -4.42631414e-11] [ 4.42631414e-11 -1.40567690e-10 -1.58551254e-10] [ 4.42631414e-11 1.40567690e-10 1.58551254e-10] [-4.42631414e-11 1.40567690e-10 -1.58551254e-10] [-4.42631414e-11 -1.40567690e-10 1.58551254e-10] [-1.58551254e-10 4.42631414e-11 -1.40567690e-10] [ 1.58551254e-10 4.42631414e-11 1.40567690e-10] [-1.58551254e-10 -4.42631414e-11 1.40567690e-10] [ 1.58551254e-10 -4.42631414e-11 -1.40567690e-10] [-1.58551254e-10 -1.40567690e-10 4.42631414e-11] [ 1.58551254e-10 1.40567690e-10 4.42631414e-11] [-1.58551254e-10 1.40567690e-10 -4.42631414e-11] [ 1.58551254e-10 -1.40567690e-10 -4.42631414e-11] [-1.40567690e-10 4.42631414e-11 -1.58551254e-10] [ 1.40567690e-10 4.42631414e-11 1.58551254e-10] [ 1.40567690e-10 -4.42631414e-11 -1.58551254e-10] [-1.40567690e-10 -4.42631414e-11 1.58551254e-10] [ 4.42631414e-11 -1.58551254e-10 -1.40567690e-10] [ 4.42631414e-11 1.58551254e-10 1.40567690e-10] [-4.42631414e-11 -1.58551254e-10 1.40567690e-10] [-4.42631414e-11 1.58551254e-10 -1.40567690e-10] [-1.40567690e-10 -1.58551254e-10 4.42631414e-11] [ 1.40567690e-10 1.58551254e-10 4.42631414e-11] [ 1.40567690e-10 -1.58551254e-10 -4.42631414e-11] [-1.40567690e-10 1.58551254e-10 -4.42631414e-11] [ 4.42631414e-11 -1.40567690e-10 -1.58551254e-10] [ 4.42631414e-11 1.40567690e-10 1.58551254e-10] [-4.42631414e-11 1.40567690e-10 -1.58551254e-10] [-4.42631414e-11 -1.40567690e-10 1.58551254e-10] [-1.58551254e-10 4.42631414e-11 -1.40567690e-10] [ 1.58551254e-10 4.42631414e-11 1.40567690e-10] [-1.58551254e-10 -4.42631414e-11 1.40567690e-10] [ 1.58551254e-10 -4.42631414e-11 -1.40567690e-10] [-1.58551254e-10 -1.40567690e-10 4.42631414e-11] [ 1.58551254e-10 1.40567690e-10 4.42631414e-11] [-1.58551254e-10 1.40567690e-10 -4.42631414e-11] [ 1.58551254e-10 -1.40567690e-10 -4.42631414e-11] [-1.40567690e-10 4.42631414e-11 -1.58551254e-10] [ 1.40567690e-10 4.42631414e-11 1.58551254e-10] [ 1.40567690e-10 -4.42631414e-11 -1.58551254e-10] [-1.40567690e-10 -4.42631414e-11 1.58551254e-10] [ 4.42631414e-11 -1.58551254e-10 -1.40567690e-10] [ 4.42631414e-11 1.58551254e-10 1.40567690e-10] [-4.42631414e-11 -1.58551254e-10 1.40567690e-10] [-4.42631414e-11 1.58551254e-10 -1.40567690e-10] [-1.40567690e-10 -1.58551254e-10 4.42631414e-11] [ 1.40567690e-10 1.58551254e-10 4.42631414e-11] [ 1.40567690e-10 -1.58551254e-10 -4.42631414e-11] [-1.40567690e-10 1.58551254e-10 -4.42631414e-11] [ 4.42631414e-11 -1.40567690e-10 -1.58551254e-10] [ 4.42631414e-11 1.40567690e-10 1.58551254e-10] [-4.42631414e-11 1.40567690e-10 -1.58551254e-10] [-4.42631414e-11 -1.40567690e-10 1.58551254e-10] [-1.58551254e-10 4.42631414e-11 -1.40567690e-10] [ 1.58551254e-10 4.42631414e-11 1.40567690e-10] [-1.58551254e-10 -4.42631414e-11 1.40567690e-10] [ 1.58551254e-10 -4.42631414e-11 -1.40567690e-10] [-1.58551254e-10 -1.40567690e-10 4.42631414e-11] [ 1.58551254e-10 1.40567690e-10 4.42631414e-11] [-1.58551254e-10 1.40567690e-10 -4.42631414e-11] [ 1.58551254e-10 -1.40567690e-10 -4.42631414e-11] [-1.40567690e-10 4.42631414e-11 -1.58551254e-10] [ 1.40567690e-10 4.42631414e-11 1.58551254e-10] [ 1.40567690e-10 -4.42631414e-11 -1.58551254e-10] [-1.40567690e-10 -4.42631414e-11 1.58551254e-10] [ 4.42631414e-11 -1.58551254e-10 -1.40567690e-10] [ 4.42631414e-11 1.58551254e-10 1.40567690e-10] [-4.42631414e-11 -1.58551254e-10 1.40567690e-10] [-4.42631414e-11 1.58551254e-10 -1.40567690e-10] [-1.40567690e-10 -1.58551254e-10 4.42631414e-11] [ 1.40567690e-10 1.58551254e-10 4.42631414e-11] [ 1.40567690e-10 -1.58551254e-10 -4.42631414e-11] [-1.40567690e-10 1.58551254e-10 -4.42631414e-11] [ 4.42631414e-11 -1.40567690e-10 -1.58551254e-10] [ 4.42631414e-11 1.40567690e-10 1.58551254e-10] [-4.42631414e-11 1.40567690e-10 -1.58551254e-10] [-4.42631414e-11 -1.40567690e-10 1.58551254e-10] [-1.58551254e-10 4.42631414e-11 -1.40567690e-10] [ 1.58551254e-10 4.42631414e-11 1.40567690e-10] [-1.58551254e-10 -4.42631414e-11 1.40567690e-10] [ 1.58551254e-10 -4.42631414e-11 -1.40567690e-10] [-1.58551254e-10 -1.40567690e-10 4.42631414e-11] [ 1.58551254e-10 1.40567690e-10 4.42631414e-11] [-1.58551254e-10 1.40567690e-10 -4.42631414e-11] [ 1.58551254e-10 -1.40567690e-10 -4.42631414e-11] [-1.40567690e-10 4.42631414e-11 -1.58551254e-10] [ 1.40567690e-10 4.42631414e-11 1.58551254e-10] [ 1.40567690e-10 -4.42631414e-11 -1.58551254e-10] [-1.40567690e-10 -4.42631414e-11 1.58551254e-10] [ 4.42631414e-11 -1.58551254e-10 -1.40567690e-10] [ 4.42631414e-11 1.58551254e-10 1.40567690e-10] [-4.42631414e-11 -1.58551254e-10 1.40567690e-10] [-4.42631414e-11 1.58551254e-10 -1.40567690e-10] [-1.61524885e-31 -1.84599869e-31 9.22999345e-32] [-4.61499673e-32 -9.22999345e-32 6.92249509e-32] [-1.15374918e-31 -1.15374918e-31 -2.30749836e-32] [-9.22999345e-32 -8.65311886e-32 -4.61499673e-32] [-9.22999345e-32 -1.75946750e-31 2.30749836e-32] [-9.22999345e-32 -1.61524885e-31 -4.61499673e-32] [-9.22999345e-32 -6.92249509e-32 -9.22999345e-32] [-6.92249509e-32 -5.19187132e-32 9.22999345e-32] [ 3.69199738e-30 7.52244466e-30 5.44569614e-30] [-4.61499673e-30 -5.90719581e-30 1.99829358e-29] [-8.30699411e-31 1.08913923e-29 -6.64559529e-30] [ 7.38399476e-31 -3.32279764e-30 -1.55063890e-29] [-5.42117897e-30 4.79959660e-30 7.01479502e-30] [-1.10759921e-30 3.92274722e-30 1.14451919e-29] [ 4.26887197e-31 5.39954617e-30 4.70729666e-30] [ 2.21519843e-30 3.69199738e-31 -8.39929404e-30] [ 8.13000852e-10 8.13000852e-10 8.13000852e-10] [-8.13000852e-10 -8.13000852e-10 8.13000852e-10] [-8.13000852e-10 8.13000852e-10 -8.13000852e-10] [ 8.13000852e-10 -8.13000852e-10 -8.13000852e-10] [ 8.13000852e-10 8.13000852e-10 8.13000852e-10] [-8.13000852e-10 -8.13000852e-10 8.13000852e-10] [ 8.13000852e-10 -8.13000852e-10 -8.13000852e-10] [-8.13000852e-10 8.13000852e-10 -8.13000852e-10] [ 8.13000852e-10 8.13000852e-10 8.13000852e-10] [-8.13000852e-10 -8.13000852e-10 8.13000852e-10] [-8.13000852e-10 8.13000852e-10 -8.13000852e-10] [ 8.13000852e-10 -8.13000852e-10 -8.13000852e-10] [ 8.13000852e-10 8.13000852e-10 8.13000852e-10] [-8.13000852e-10 -8.13000852e-10 8.13000852e-10] [ 8.13000852e-10 -8.13000852e-10 -8.13000852e-10] [-8.13000852e-10 8.13000852e-10 -8.13000852e-10] [ 8.13000852e-10 8.13000852e-10 8.13000852e-10] [-8.13000852e-10 -8.13000852e-10 8.13000852e-10] [-8.13000852e-10 8.13000852e-10 -8.13000852e-10] [ 8.13000852e-10 -8.13000852e-10 -8.13000852e-10] [ 8.13000852e-10 8.13000852e-10 8.13000852e-10] [-8.13000852e-10 -8.13000852e-10 8.13000852e-10] [ 8.13000852e-10 -8.13000852e-10 -8.13000852e-10] [-8.13000852e-10 8.13000852e-10 -8.13000852e-10] [ 8.13000852e-10 8.13000852e-10 8.13000852e-10] [-8.13000852e-10 -8.13000852e-10 8.13000852e-10] [-8.13000852e-10 8.13000852e-10 -8.13000852e-10] [ 8.13000852e-10 -8.13000852e-10 -8.13000852e-10] [ 8.13000852e-10 8.13000852e-10 8.13000852e-10] [-8.13000852e-10 -8.13000852e-10 8.13000852e-10] [ 8.13000852e-10 -8.13000852e-10 -8.13000852e-10] [-8.13000852e-10 8.13000852e-10 -8.13000852e-10]] stress = [ 3.44914603e-12 3.44914603e-12 3.44914603e-12 -1.93881719e-30 1.30261121e-34 2.01141074e-52] energy per atom = -0.7258380979113788 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0