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 15:59:44 90.145283 5.155041 BFGS: 1 15:59:44 59.467797 4.472828 BFGS: 2 15:59:45 33.825257 3.863404 BFGS: 3 15:59:45 12.393265 3.317895 BFGS: 4 15:59:45 -5.518696 2.828476 BFGS: 5 15:59:46 -20.493819 2.388276 BFGS: 6 15:59:47 -33.021825 1.991295 BFGS: 7 15:59:48 -43.508406 1.632350 BFGS: 8 15:59:49 -52.283942 1.404703 BFGS: 9 15:59:50 -59.612922 1.323260 BFGS: 10 15:59:51 -65.704248 1.249132 BFGS: 11 15:59:51 -70.489534 1.184452 BFGS: 12 15:59:52 -74.135066 1.128907 BFGS: 13 15:59:53 -76.913438 1.080453 BFGS: 14 15:59:53 -79.030431 1.037530 BFGS: 15 15:59:54 -80.644539 0.998940 BFGS: 16 15:59:54 -81.879763 0.963779 BFGS: 17 15:59:55 -82.834038 0.931380 BFGS: 18 15:59:55 -83.584858 0.901271 BFGS: 19 15:59:56 -84.193047 0.873147 BFGS: 20 15:59:56 -84.705344 0.846828 BFGS: 21 15:59:57 -85.156370 0.822226 BFGS: 22 15:59:58 -85.570488 0.799307 BFGS: 23 15:59:58 -85.963799 0.778068 BFGS: 24 15:59:59 -86.346193 0.758514 BFGS: 25 15:59:59 -86.723164 0.740656 BFGS: 26 16:00:00 -87.097225 0.724504 BFGS: 27 16:00:00 -87.468895 0.710066 BFGS: 28 16:00:01 -87.837356 0.697347 BFGS: 29 16:00:01 -88.200887 0.686345 BFGS: 30 16:00:02 -88.557158 0.677052 BFGS: 31 16:00:02 -88.903460 0.669448 BFGS: 32 16:00:03 -89.236915 0.663498 BFGS: 33 16:00:03 -89.554677 0.659148 BFGS: 34 16:00:03 -89.854144 0.656324 BFGS: 35 16:00:03 -90.133166 0.654927 BFGS: 36 16:00:04 -90.390238 0.654833 BFGS: 37 16:00:04 -90.624657 0.655896 BFGS: 38 16:00:05 -90.836614 0.657944 BFGS: 39 16:00:05 -91.027214 0.660790 BFGS: 40 16:00:06 -91.198397 0.664237 BFGS: 41 16:00:06 -91.352768 0.668083 BFGS: 42 16:00:06 -91.493349 0.672136 BFGS: 43 16:00:07 -91.623288 0.676220 BFGS: 44 16:00:07 -91.745570 0.680189 BFGS: 45 16:00:08 -91.862802 0.683929 BFGS: 46 16:00:08 -91.977088 0.687363 BFGS: 47 16:00:09 -92.090013 0.690444 BFGS: 48 16:00:09 -92.202693 0.693153 BFGS: 49 16:00:10 -92.315869 0.695488 BFGS: 50 16:00:10 -92.429999 0.697461 BFGS: 51 16:00:10 -92.545341 0.699091 BFGS: 52 16:00:11 -92.662013 0.700400 BFGS: 53 16:00:11 -92.780046 0.701414 BFGS: 54 16:00:12 -92.899412 0.702155 BFGS: 55 16:00:12 -93.020047 0.702647 BFGS: 56 16:00:12 -93.141868 0.702912 BFGS: 57 16:00:13 -93.264778 0.702968 BFGS: 58 16:00:13 -93.388678 0.702834 BFGS: 59 16:00:14 -93.513467 0.702526 BFGS: 60 16:00:14 -93.639044 0.702059 BFGS: 61 16:00:14 -93.765312 0.701445 BFGS: 62 16:00:15 -93.892177 0.700697 BFGS: 63 16:00:15 -94.019547 0.699825 BFGS: 64 16:00:15 -94.147335 0.698838 BFGS: 65 16:00:15 -94.275458 0.697747 BFGS: 66 16:00:16 -94.403836 0.696558 BFGS: 67 16:00:16 -94.532391 0.695279 BFGS: 68 16:00:16 -94.661051 0.693916 BFGS: 69 16:00:16 -94.789744 0.692475 BFGS: 70 16:00:16 -94.918402 0.690963 BFGS: 71 16:00:17 -95.046960 0.689383 BFGS: 72 16:00:17 -95.175356 0.687741 BFGS: 73 16:00:17 -95.303530 0.686041 BFGS: 74 16:00:17 -95.431423 0.684287 BFGS: 75 16:00:18 -95.558979 0.682483 BFGS: 76 16:00:18 -95.686146 0.680632 BFGS: 77 16:00:18 -95.812872 0.678737 BFGS: 78 16:00:18 -95.939108 0.676801 BFGS: 79 16:00:19 -96.064807 0.674827 BFGS: 80 16:00:19 -96.189924 0.672819 BFGS: 81 16:00:19 -96.314416 0.670777 BFGS: 82 16:00:19 -96.438241 0.668705 BFGS: 83 16:00:19 -96.561362 0.666605 BFGS: 84 16:00:20 -96.683741 0.664479 BFGS: 85 16:00:20 -96.805343 0.662329 BFGS: 86 16:00:20 -96.926134 0.660156 BFGS: 87 16:00:20 -97.046084 0.657963 BFGS: 88 16:00:21 -97.165163 0.655751 BFGS: 89 16:00:21 -97.283344 0.653521 BFGS: 90 16:00:21 -97.400601 0.651276 BFGS: 91 16:00:21 -97.516910 0.649017 BFGS: 92 16:00:22 -97.632250 0.646744 BFGS: 93 16:00:22 -97.746601 0.644460 BFGS: 94 16:00:22 -97.859944 0.642166 BFGS: 95 16:00:23 -97.972263 0.639862 BFGS: 96 16:00:23 -98.083543 0.637551 BFGS: 97 16:00:24 -98.193771 0.635232 BFGS: 98 16:00:24 -98.302937 0.632908 BFGS: 99 16:00:25 -98.411031 0.630579 BFGS: 100 16:00:25 -98.518044 0.628246 BFGS: 101 16:00:25 -98.623972 0.625910 BFGS: 102 16:00:26 -98.728810 0.623573 BFGS: 103 16:00:26 -98.832554 0.621234 BFGS: 104 16:00:26 -98.935205 0.618896 BFGS: 105 16:00:26 -99.036762 0.616558 BFGS: 106 16:00:27 -99.137227 0.614222 BFGS: 107 16:00:27 -99.236604 0.611888 BFGS: 108 16:00:27 -99.334897 0.609557 BFGS: 109 16:00:27 -99.432113 0.607230 BFGS: 110 16:00:28 -99.528259 0.604908 BFGS: 111 16:00:28 -99.623344 0.602591 BFGS: 112 16:00:28 -99.717379 0.600280 BFGS: 113 16:00:28 -99.810374 0.597976 BFGS: 114 16:00:28 -99.902341 0.595679 BFGS: 115 16:00:29 -99.993295 0.593390 BFGS: 116 16:00:29 -100.083249 0.591109 BFGS: 117 16:00:29 -100.172219 0.588837 BFGS: 118 16:00:29 -100.260221 0.586575 BFGS: 119 16:00:30 -100.347272 0.584323 BFGS: 120 16:00:30 -100.433389 0.582081 BFGS: 121 16:00:30 -100.518592 0.579850 BFGS: 122 16:00:30 -100.602897 0.577630 BFGS: 123 16:00:30 -100.686327 0.575422 BFGS: 124 16:00:31 -100.768899 0.573227 BFGS: 125 16:00:31 -100.850635 0.571043 BFGS: 126 16:00:31 -100.931555 0.568872 BFGS: 127 16:00:31 -101.011681 0.566714 BFGS: 128 16:00:31 -101.091033 0.564570 BFGS: 129 16:00:32 -101.169633 0.562438 BFGS: 130 16:00:32 -101.247503 0.560321 BFGS: 131 16:00:32 -101.324665 0.558216 BFGS: 132 16:00:32 -101.401140 0.556126 BFGS: 133 16:00:32 -101.476951 0.554050 BFGS: 134 16:00:33 -101.552120 0.551987 BFGS: 135 16:00:33 -101.626668 0.549939 BFGS: 136 16:00:33 -101.700618 0.547905 BFGS: 137 16:00:33 -101.773992 0.545884 BFGS: 138 16:00:33 -101.846812 0.543878 BFGS: 139 16:00:34 -101.919099 0.541885 BFGS: 140 16:00:34 -101.990875 0.539907 BFGS: 141 16:00:34 -102.062163 0.537942 BFGS: 142 16:00:34 -102.132983 0.535991 BFGS: 143 16:00:34 -102.203358 0.534053 BFGS: 144 16:00:34 -102.273308 0.532128 BFGS: 145 16:00:35 -102.342856 0.530217 BFGS: 146 16:00:35 -102.412022 0.528318 BFGS: 147 16:00:35 -102.480827 0.526433 BFGS: 148 16:00:35 -102.549293 0.524559 BFGS: 149 16:00:35 -102.617441 0.522698 BFGS: 150 16:00:35 -102.685291 0.520849 BFGS: 151 16:00:36 -102.752865 0.519012 BFGS: 152 16:00:36 -102.820183 0.517186 BFGS: 153 16:00:36 -102.887266 0.515372 BFGS: 154 16:00:36 -102.954136 0.513568 BFGS: 155 16:00:36 -103.020812 0.511775 BFGS: 156 16:00:37 -103.087316 0.509992 BFGS: 157 16:00:37 -103.153668 0.508219 BFGS: 158 16:00:37 -103.219889 0.506456 BFGS: 159 16:00:37 -103.286001 0.504702 BFGS: 160 16:00:37 -103.352024 0.502957 BFGS: 161 16:00:37 -103.417978 0.501220 BFGS: 162 16:00:37 -103.483885 0.499492 BFGS: 163 16:00:37 -103.549765 0.497772 BFGS: 164 16:00:38 -103.615639 0.496058 BFGS: 165 16:00:38 -103.681525 0.494352 BFGS: 166 16:00:38 -103.747507 0.492652 BFGS: 167 16:00:38 -103.813670 0.490956 BFGS: 168 16:00:38 -103.880089 0.489265 BFGS: 169 16:00:38 -103.946830 0.487577 BFGS: 170 16:00:38 -104.013952 0.485890 BFGS: 171 16:00:39 -104.081508 0.484204 BFGS: 172 16:00:39 -104.149547 0.482517 BFGS: 173 16:00:39 -104.218114 0.480828 BFGS: 174 16:00:39 -104.287248 0.479137 BFGS: 175 16:00:39 -104.356988 0.477442 BFGS: 176 16:00:39 -104.427370 0.475742 BFGS: 177 16:00:39 -104.498426 0.474038 BFGS: 178 16:00:39 -104.570188 0.472328 BFGS: 179 16:00:40 -104.642685 0.470611 BFGS: 180 16:00:40 -104.715947 0.468888 BFGS: 181 16:00:40 -104.789999 0.467158 BFGS: 182 16:00:40 -104.864869 0.465420 BFGS: 183 16:00:40 -104.940583 0.463674 BFGS: 184 16:00:40 -105.017164 0.461921 BFGS: 185 16:00:40 -105.094639 0.460158 BFGS: 186 16:00:41 -105.173032 0.458388 BFGS: 187 16:00:41 -105.252366 0.456608 BFGS: 188 16:00:41 -105.332668 0.454820 BFGS: 189 16:00:41 -105.413961 0.453023 BFGS: 190 16:00:41 -105.496271 0.451217 BFGS: 191 16:00:41 -105.579623 0.449402 BFGS: 192 16:00:41 -105.664044 0.447577 BFGS: 193 16:00:42 -105.749560 0.445744 BFGS: 194 16:00:42 -105.836199 0.443901 BFGS: 195 16:00:42 -105.923990 0.442048 BFGS: 196 16:00:42 -106.012962 0.440186 BFGS: 197 16:00:42 -106.103146 0.438315 BFGS: 198 16:00:42 -106.194573 0.436435 BFGS: 199 16:00:42 -106.287277 0.434544 BFGS: 200 16:00:42 -106.381291 0.432644 BFGS: 201 16:00:43 -106.476651 0.430735 BFGS: 202 16:00:43 -106.573400 0.428812 BFGS: 203 16:00:43 -106.671566 0.426884 BFGS: 204 16:00:43 -106.771195 0.424945 BFGS: 205 16:00:43 -106.872328 0.422997 BFGS: 206 16:00:43 -106.975010 0.421038 BFGS: 207 16:00:43 -107.079286 0.419069 BFGS: 208 16:00:44 -107.185204 0.417089 BFGS: 209 16:00:44 -107.292814 0.415099 BFGS: 210 16:00:44 -107.402171 0.413093 BFGS: 211 16:00:44 -107.513322 0.411080 BFGS: 212 16:00:44 -107.626323 0.409055 BFGS: 213 16:00:44 -107.741233 0.407019 BFGS: 214 16:00:44 -107.858110 0.404971 BFGS: 215 16:00:45 -107.977017 0.402911 BFGS: 216 16:00:45 -108.098017 0.400839 BFGS: 217 16:00:45 -108.221176 0.398754 BFGS: 218 16:00:45 -108.346560 0.396656 BFGS: 219 16:00:45 -108.474240 0.394546 BFGS: 220 16:00:45 -108.604286 0.392421 BFGS: 221 16:00:45 -108.736772 0.390283 BFGS: 222 16:00:46 -108.871773 0.388131 BFGS: 223 16:00:46 -109.009365 0.385964 BFGS: 224 16:00:46 -109.149624 0.383783 BFGS: 225 16:00:46 -109.292631 0.381587 BFGS: 226 16:00:46 -109.438464 0.379375 BFGS: 227 16:00:46 -109.587205 0.377147 BFGS: 228 16:00:46 -109.738933 0.374903 BFGS: 229 16:00:46 -109.893730 0.372643 BFGS: 230 16:00:47 -110.051676 0.370366 BFGS: 231 16:00:47 -110.212851 0.368072 BFGS: 232 16:00:47 -110.377334 0.365761 BFGS: 233 16:00:47 -110.545202 0.363432 BFGS: 234 16:00:47 -110.716529 0.361085 BFGS: 235 16:00:47 -110.891389 0.358720 BFGS: 236 16:00:47 -111.069849 0.356338 BFGS: 237 16:00:48 -111.251974 0.353936 BFGS: 238 16:00:48 -111.437823 0.351517 BFGS: 239 16:00:48 -111.627451 0.349079 BFGS: 240 16:00:48 -111.820905 0.346623 BFGS: 241 16:00:48 -112.018225 0.344149 BFGS: 242 16:00:48 -112.219441 0.341656 BFGS: 243 16:00:48 -112.424577 0.339146 BFGS: 244 16:00:48 -112.633644 0.336619 BFGS: 245 16:00:49 -112.846642 0.334075 BFGS: 246 16:00:49 -113.063559 0.331514 BFGS: 247 16:00:49 -113.284368 0.334483 BFGS: 248 16:00:49 -113.509030 0.338272 BFGS: 249 16:00:49 -113.737488 0.341925 BFGS: 250 16:00:49 -113.969669 0.345430 BFGS: 251 16:00:49 -114.205483 0.348774 BFGS: 252 16:00:49 -114.444822 0.351945 BFGS: 253 16:00:50 -114.687556 0.354931 BFGS: 254 16:00:50 -114.933538 0.357718 BFGS: 255 16:00:50 -115.182600 0.360293 BFGS: 256 16:00:50 -115.434552 0.362646 BFGS: 257 16:00:50 -115.689185 0.364763 BFGS: 258 16:00:50 -115.946266 0.366631 BFGS: 259 16:00:50 -116.205545 0.368241 BFGS: 260 16:00:50 -116.466749 0.369581 BFGS: 261 16:00:51 -116.729586 0.370640 BFGS: 262 16:00:51 -116.993746 0.371411 BFGS: 263 16:00:51 -117.258904 0.371885 BFGS: 264 16:00:51 -117.524717 0.372058 BFGS: 265 16:00:51 -117.790840 0.371928 BFGS: 266 16:00:51 -118.056931 0.371473 BFGS: 267 16:00:51 -118.322725 0.370671 BFGS: 268 16:00:51 -118.587954 0.369506 BFGS: 269 16:00:52 -118.852343 0.367965 BFGS: 270 16:00:52 -119.115612 0.366038 BFGS: 271 16:00:52 -119.377476 0.363715 BFGS: 272 16:00:52 -119.637647 0.360988 BFGS: 273 16:00:52 -119.895832 0.357852 BFGS: 274 16:00:52 -120.151738 0.354299 BFGS: 275 16:00:52 -120.405068 0.350326 BFGS: 276 16:00:52 -120.655527 0.345928 BFGS: 277 16:00:53 -120.902820 0.341103 BFGS: 278 16:00:53 -121.146653 0.335850 BFGS: 279 16:00:53 -121.386737 0.330167 BFGS: 280 16:00:53 -121.622785 0.324056 BFGS: 281 16:00:53 -121.854519 0.317518 BFGS: 282 16:00:53 -122.081664 0.310556 BFGS: 283 16:00:53 -122.303958 0.303174 BFGS: 284 16:00:53 -122.521143 0.295378 BFGS: 285 16:00:53 -122.732976 0.287176 BFGS: 286 16:00:54 -122.939224 0.278575 BFGS: 287 16:00:54 -123.139668 0.269585 BFGS: 288 16:00:54 -123.334103 0.260219 BFGS: 289 16:00:54 -123.522340 0.250489 BFGS: 290 16:00:54 -123.704207 0.240410 BFGS: 291 16:00:54 -123.879549 0.229999 BFGS: 292 16:00:54 -124.048233 0.227807 BFGS: 293 16:00:54 -124.210141 0.226642 BFGS: 294 16:00:54 -124.365181 0.225536 BFGS: 295 16:00:55 -124.513279 0.224487 BFGS: 296 16:00:55 -124.654387 0.223493 BFGS: 297 16:00:55 -124.788477 0.222551 BFGS: 298 16:00:55 -124.915548 0.221660 BFGS: 299 16:00:55 -125.035621 0.220816 BFGS: 300 16:00:55 -125.148744 0.220017 BFGS: 301 16:00:55 -125.254989 0.219259 BFGS: 302 16:00:55 -125.354453 0.218539 BFGS: 303 16:00:56 -125.447259 0.217854 BFGS: 304 16:00:56 -125.533553 0.217200 BFGS: 305 16:00:56 -125.613510 0.216572 BFGS: 306 16:00:56 -125.687325 0.215967 BFGS: 307 16:00:56 -125.755219 0.215380 BFGS: 308 16:00:56 -125.817436 0.214806 BFGS: 309 16:00:56 -125.874241 0.214240 BFGS: 310 16:00:56 -125.925920 0.213678 BFGS: 311 16:00:56 -125.972780 0.213115 BFGS: 312 16:00:57 -126.015144 0.212545 BFGS: 313 16:00:57 -126.053351 0.211963 BFGS: 314 16:00:57 -126.087753 0.211363 BFGS: 315 16:00:57 -126.118713 0.210741 BFGS: 316 16:00:57 -126.146599 0.210091 BFGS: 317 16:00:58 -126.171784 0.209408 BFGS: 318 16:00:58 -126.194635 0.208688 BFGS: 319 16:00:58 -126.215513 0.207925 BFGS: 320 16:00:58 -126.234762 0.207116 BFGS: 321 16:00:58 -126.252706 0.206259 BFGS: 322 16:00:58 -126.269638 0.205350 BFGS: 323 16:00:59 -126.285821 0.204389 BFGS: 324 16:00:59 -126.301479 0.203375 BFGS: 325 16:00:59 -126.316800 0.202309 BFGS: 326 16:00:59 -126.331933 0.201193 BFGS: 327 16:00:59 -126.346995 0.200029 BFGS: 328 16:01:00 -126.362075 0.198821 BFGS: 329 16:01:00 -126.377237 0.197573 BFGS: 330 16:01:00 -126.392526 0.196288 BFGS: 331 16:01:00 -126.407973 0.194972 BFGS: 332 16:01:00 -126.423599 0.193630 BFGS: 333 16:01:00 -126.439418 0.192266 BFGS: 334 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16:01:58 -130.874780 0.028142 BFGS: 735 16:01:58 -130.877523 0.027974 BFGS: 736 16:01:58 -130.880249 0.027806 BFGS: 737 16:01:58 -130.882959 0.027636 BFGS: 738 16:01:59 -130.885653 0.027466 BFGS: 739 16:01:59 -130.888330 0.027295 BFGS: 740 16:01:59 -130.890992 0.027123 BFGS: 741 16:01:59 -130.893638 0.026950 BFGS: 742 16:01:59 -130.896268 0.026776 BFGS: 743 16:01:59 -130.898883 0.026601 BFGS: 744 16:01:59 -130.901483 0.026426 BFGS: 745 16:01:59 -130.904068 0.026250 BFGS: 746 16:02:00 -130.906638 0.026072 BFGS: 747 16:02:00 -130.909194 0.025894 BFGS: 748 16:02:00 -130.911735 0.025715 BFGS: 749 16:02:00 -130.914262 0.025535 BFGS: 750 16:02:00 -130.916775 0.025354 BFGS: 751 16:02:01 -130.919275 0.025171 BFGS: 752 16:02:01 -130.921761 0.024988 BFGS: 753 16:02:01 -130.924233 0.024804 BFGS: 754 16:02:01 -130.926693 0.024619 BFGS: 755 16:02:01 -130.929140 0.024432 BFGS: 756 16:02:02 -130.931575 0.024245 BFGS: 757 16:02:02 -130.933997 0.024056 BFGS: 758 16:02:02 -130.936408 0.023867 BFGS: 759 16:02:02 -130.938807 0.023676 BFGS: 760 16:02:02 -130.941194 0.023483 BFGS: 761 16:02:02 -130.943571 0.023290 BFGS: 762 16:02:02 -130.945938 0.023095 BFGS: 763 16:02:03 -130.948294 0.022899 BFGS: 764 16:02:03 -130.950640 0.022702 BFGS: 765 16:02:03 -130.952977 0.022503 BFGS: 766 16:02:03 -130.955305 0.022302 BFGS: 767 16:02:03 -130.957624 0.022101 BFGS: 768 16:02:03 -130.959935 0.021897 BFGS: 769 16:02:04 -130.962238 0.021692 BFGS: 770 16:02:04 -130.964535 0.021486 BFGS: 771 16:02:04 -130.966824 0.021277 BFGS: 772 16:02:04 -130.969107 0.021067 BFGS: 773 16:02:04 -130.971385 0.020855 BFGS: 774 16:02:04 -130.973658 0.020641 BFGS: 775 16:02:05 -130.975926 0.020425 BFGS: 776 16:02:05 -130.978191 0.020207 BFGS: 777 16:02:05 -130.980453 0.019987 BFGS: 778 16:02:05 -130.982713 0.019765 BFGS: 779 16:02:05 -130.984971 0.019540 BFGS: 780 16:02:05 -130.987229 0.019312 BFGS: 781 16:02:05 -130.989488 0.019082 BFGS: 782 16:02:05 -130.991748 0.018849 BFGS: 783 16:02:06 -130.994010 0.018614 BFGS: 784 16:02:06 -130.996277 0.018375 BFGS: 785 16:02:06 -130.998548 0.018133 BFGS: 786 16:02:06 -131.000825 0.017887 BFGS: 787 16:02:06 -131.003110 0.017638 BFGS: 788 16:02:06 -131.005405 0.017385 BFGS: 789 16:02:06 -131.007710 0.017127 BFGS: 790 16:02:07 -131.010029 0.016866 BFGS: 791 16:02:07 -131.012363 0.016599 BFGS: 792 16:02:07 -131.014714 0.016327 BFGS: 793 16:02:07 -131.017085 0.016050 BFGS: 794 16:02:07 -131.019478 0.015766 BFGS: 795 16:02:07 -131.021898 0.015476 BFGS: 796 16:02:07 -131.024348 0.015179 BFGS: 797 16:02:07 -131.026831 0.014873 BFGS: 798 16:02:07 -131.029353 0.014559 BFGS: 799 16:02:08 -131.031920 0.014235 BFGS: 800 16:02:08 -131.034537 0.013900 BFGS: 801 16:02:08 -131.037212 0.013552 BFGS: 802 16:02:08 -131.039955 0.013191 BFGS: 803 16:02:08 -131.042777 0.012813 BFGS: 804 16:02:08 -131.045693 0.012415 BFGS: 805 16:02:08 -131.048720 0.012347 BFGS: 806 16:02:08 -131.051882 0.012393 BFGS: 807 16:02:09 -131.055213 0.012414 BFGS: 808 16:02:09 -131.058760 0.012400 BFGS: 809 16:02:09 -131.062596 0.012337 BFGS: 810 16:02:09 -131.066848 0.012198 BFGS: 811 16:02:09 -131.071769 0.011924 BFGS: 812 16:02:09 -131.078038 0.011299 BFGS: 813 16:02:09 -131.084275 0.009812 BFGS: 814 16:02:09 -131.086374 0.009615 BFGS: 815 16:02:10 -131.088154 0.009494 BFGS: 816 16:02:10 -131.089853 0.009372 BFGS: 817 16:02:10 -131.091510 0.009250 BFGS: 818 16:02:10 -131.093138 0.009128 BFGS: 819 16:02:10 -131.094741 0.009005 BFGS: 820 16:02:11 -131.096319 0.008883 BFGS: 821 16:02:11 -131.097874 0.008760 BFGS: 822 16:02:11 -131.099405 0.008637 BFGS: 823 16:02:11 -131.100912 0.008513 BFGS: 824 16:02:11 -131.102395 0.008388 BFGS: 825 16:02:11 -131.103854 0.008262 BFGS: 826 16:02:11 -131.105289 0.008136 BFGS: 827 16:02:11 -131.106699 0.008008 BFGS: 828 16:02:11 -131.108085 0.007879 BFGS: 829 16:02:12 -131.109446 0.007749 BFGS: 830 16:02:12 -131.110782 0.007618 BFGS: 831 16:02:12 -131.112092 0.007485 BFGS: 832 16:02:12 -131.113378 0.007351 BFGS: 833 16:02:12 -131.114638 0.007215 BFGS: 834 16:02:12 -131.115873 0.007079 BFGS: 835 16:02:13 -131.117083 0.006940 BFGS: 836 16:02:13 -131.118266 0.006801 BFGS: 837 16:02:13 -131.119424 0.006660 BFGS: 838 16:02:13 -131.120556 0.006517 BFGS: 839 16:02:13 -131.121662 0.006373 BFGS: 840 16:02:13 -131.122742 0.006228 BFGS: 841 16:02:14 -131.123795 0.006081 BFGS: 842 16:02:14 -131.124822 0.005933 BFGS: 843 16:02:14 -131.125822 0.005783 BFGS: 844 16:02:14 -131.126795 0.005632 BFGS: 845 16:02:14 -131.127741 0.005479 BFGS: 846 16:02:14 -131.128660 0.005325 BFGS: 847 16:02:14 -131.129552 0.005170 BFGS: 848 16:02:14 -131.130417 0.005013 BFGS: 849 16:02:15 -131.131254 0.004855 BFGS: 850 16:02:15 -131.132063 0.004695 BFGS: 851 16:02:15 -131.132844 0.004534 BFGS: 852 16:02:15 -131.133598 0.004371 BFGS: 853 16:02:15 -131.134323 0.004207 BFGS: 854 16:02:15 -131.135019 0.004042 BFGS: 855 16:02:15 -131.135688 0.003875 BFGS: 856 16:02:15 -131.136327 0.003707 BFGS: 857 16:02:16 -131.136938 0.003537 BFGS: 858 16:02:16 -131.137520 0.003366 BFGS: 859 16:02:16 -131.138072 0.003193 BFGS: 860 16:02:16 -131.138595 0.003019 BFGS: 861 16:02:16 -131.139089 0.002843 BFGS: 862 16:02:16 -131.139552 0.002666 BFGS: 863 16:02:16 -131.139986 0.002487 BFGS: 864 16:02:16 -131.140390 0.002307 BFGS: 865 16:02:17 -131.140764 0.002125 BFGS: 866 16:02:17 -131.141107 0.001942 BFGS: 867 16:02:17 -131.141420 0.001757 BFGS: 868 16:02:17 -131.141702 0.001570 BFGS: 869 16:02:17 -131.141953 0.001382 BFGS: 870 16:02:17 -131.142173 0.001192 BFGS: 871 16:02:17 -131.142361 0.000999 BFGS: 872 16:02:17 -131.142518 0.000911 BFGS: 873 16:02:18 -131.142644 0.000919 BFGS: 874 16:02:18 -131.142737 0.000913 BFGS: 875 16:02:18 -131.142798 0.000888 BFGS: 876 16:02:18 -131.142818 0.000848 BFGS: 877 16:02:18 -131.142819 0.000818 BFGS: 878 16:02:18 -131.142830 0.000358 BFGS: 879 16:02:18 -131.142830 0.000243 BFGS: 880 16:02:18 -131.142829 0.000192 BFGS: 881 16:02:19 -131.142828 0.000152 BFGS: 882 16:02:19 -131.142828 0.000048 BFGS: 883 16:02:19 -131.142828 0.000030 BFGS: 884 16:02:19 -131.142828 0.000036 BFGS: 885 16:02:19 -131.142828 0.000037 BFGS: 886 16:02:19 -131.142829 0.000037 BFGS: 887 16:02:19 -131.142829 0.000032 BFGS: 888 16:02:19 -131.142829 0.000039 BFGS: 889 16:02:20 -131.142829 0.000037 BFGS: 890 16:02:20 -131.142829 0.000023 BFGS: 891 16:02:20 -131.142829 0.000008 BFGS: 892 16:02:20 -131.142829 0.000000 BFGS: 893 16:02:20 -131.142829 0.000001 BFGS: 894 16:02:20 -131.142829 0.000000 BFGS: 895 16:02:20 -131.142829 0.000000 BFGS: 896 16:02:21 -131.142829 0.000000 BFGS: 897 16:02:21 -131.142829 0.000000 BFGS: 898 16:02:21 -131.142829 0.000000 Minimization converged after 898 steps. Maximum force component: 8.12710716072848e-10 eV/Angstrom Maximum stress component: 3.449599625949326e-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([[22.464780941576116, 4.343745437800154e-32, 1.5366101505771024e-32], [1.1282636443424259e-32, 22.464780941576116, 6.7587017700221645e-18], [-1.5464916839478024e-32, 6.758701770022181e-18, 22.464780941576116]]) forces = [[ 1.67333166e-11 1.67333166e-11 1.67333166e-11] [-1.67333166e-11 -1.67333166e-11 1.67333166e-11] [-1.67333166e-11 1.67333166e-11 -1.67333166e-11] [ 1.67333166e-11 -1.67333166e-11 -1.67333166e-11] [ 1.67333166e-11 1.67333166e-11 1.67333166e-11] [-1.67333166e-11 -1.67333166e-11 1.67333166e-11] [ 1.67333166e-11 -1.67333166e-11 -1.67333166e-11] [-1.67333166e-11 1.67333166e-11 -1.67333166e-11] [ 1.67333166e-11 1.67333166e-11 1.67333166e-11] [-1.67333166e-11 -1.67333166e-11 1.67333166e-11] [-1.67333166e-11 1.67333166e-11 -1.67333166e-11] [ 1.67333166e-11 -1.67333166e-11 -1.67333166e-11] [ 1.67333166e-11 1.67333166e-11 1.67333166e-11] [-1.67333166e-11 -1.67333166e-11 1.67333166e-11] [ 1.67333166e-11 -1.67333166e-11 -1.67333166e-11] [-1.67333166e-11 1.67333166e-11 -1.67333166e-11] [ 1.67333166e-11 1.67333166e-11 1.67333166e-11] [-1.67333166e-11 -1.67333166e-11 1.67333166e-11] [-1.67333166e-11 1.67333166e-11 -1.67333166e-11] [ 1.67333166e-11 -1.67333166e-11 -1.67333166e-11] [ 1.67333166e-11 1.67333166e-11 1.67333166e-11] [-1.67333166e-11 -1.67333166e-11 1.67333166e-11] [ 1.67333166e-11 -1.67333166e-11 -1.67333166e-11] [-1.67333166e-11 1.67333166e-11 -1.67333166e-11] [ 1.67333166e-11 1.67333166e-11 1.67333166e-11] [-1.67333166e-11 -1.67333166e-11 1.67333166e-11] [-1.67333166e-11 1.67333166e-11 -1.67333166e-11] [ 1.67333166e-11 -1.67333166e-11 -1.67333166e-11] [ 1.67333166e-11 1.67333166e-11 1.67333166e-11] [-1.67333166e-11 -1.67333166e-11 1.67333166e-11] [ 1.67333166e-11 -1.67333166e-11 -1.67333166e-11] [-1.67333166e-11 1.67333166e-11 -1.67333166e-11] [-1.40586419e-10 -1.58545918e-10 4.42353918e-11] [ 1.40586419e-10 1.58545918e-10 4.42353918e-11] [ 1.40586419e-10 -1.58545918e-10 -4.42353918e-11] [-1.40586419e-10 1.58545918e-10 -4.42353918e-11] [ 4.42353918e-11 -1.40586419e-10 -1.58545918e-10] [ 4.42353918e-11 1.40586419e-10 1.58545918e-10] [-4.42353918e-11 1.40586419e-10 -1.58545918e-10] [-4.42353918e-11 -1.40586419e-10 1.58545918e-10] [-1.58545918e-10 4.42353918e-11 -1.40586419e-10] [ 1.58545918e-10 4.42353918e-11 1.40586419e-10] [-1.58545918e-10 -4.42353918e-11 1.40586419e-10] [ 1.58545918e-10 -4.42353918e-11 -1.40586419e-10] [-1.58545918e-10 -1.40586419e-10 4.42353918e-11] [ 1.58545918e-10 1.40586419e-10 4.42353918e-11] [-1.58545918e-10 1.40586419e-10 -4.42353918e-11] [ 1.58545918e-10 -1.40586419e-10 -4.42353918e-11] [-1.40586419e-10 4.42353918e-11 -1.58545918e-10] [ 1.40586419e-10 4.42353918e-11 1.58545918e-10] [ 1.40586419e-10 -4.42353918e-11 -1.58545918e-10] [-1.40586419e-10 -4.42353918e-11 1.58545918e-10] [ 4.42353918e-11 -1.58545918e-10 -1.40586419e-10] [ 4.42353918e-11 1.58545918e-10 1.40586419e-10] [-4.42353918e-11 -1.58545918e-10 1.40586419e-10] [-4.42353918e-11 1.58545918e-10 -1.40586419e-10] [-1.40586419e-10 -1.58545918e-10 4.42353918e-11] [ 1.40586419e-10 1.58545918e-10 4.42353918e-11] [ 1.40586419e-10 -1.58545918e-10 -4.42353918e-11] [-1.40586419e-10 1.58545918e-10 -4.42353918e-11] [ 4.42353918e-11 -1.40586419e-10 -1.58545918e-10] [ 4.42353918e-11 1.40586419e-10 1.58545918e-10] [-4.42353918e-11 1.40586419e-10 -1.58545918e-10] [-4.42353918e-11 -1.40586419e-10 1.58545918e-10] [-1.58545918e-10 4.42353918e-11 -1.40586419e-10] [ 1.58545918e-10 4.42353918e-11 1.40586419e-10] [-1.58545918e-10 -4.42353918e-11 1.40586419e-10] [ 1.58545918e-10 -4.42353918e-11 -1.40586419e-10] [-1.58545918e-10 -1.40586419e-10 4.42353918e-11] [ 1.58545918e-10 1.40586419e-10 4.42353918e-11] [-1.58545918e-10 1.40586419e-10 -4.42353918e-11] [ 1.58545918e-10 -1.40586419e-10 -4.42353918e-11] [-1.40586419e-10 4.42353918e-11 -1.58545918e-10] [ 1.40586419e-10 4.42353918e-11 1.58545918e-10] [ 1.40586419e-10 -4.42353918e-11 -1.58545918e-10] [-1.40586419e-10 -4.42353918e-11 1.58545918e-10] [ 4.42353918e-11 -1.58545918e-10 -1.40586419e-10] [ 4.42353918e-11 1.58545918e-10 1.40586419e-10] [-4.42353918e-11 -1.58545918e-10 1.40586419e-10] [-4.42353918e-11 1.58545918e-10 -1.40586419e-10] [-1.40586419e-10 -1.58545918e-10 4.42353918e-11] [ 1.40586419e-10 1.58545918e-10 4.42353918e-11] [ 1.40586419e-10 -1.58545918e-10 -4.42353918e-11] [-1.40586419e-10 1.58545918e-10 -4.42353918e-11] [ 4.42353918e-11 -1.40586419e-10 -1.58545918e-10] [ 4.42353918e-11 1.40586419e-10 1.58545918e-10] [-4.42353918e-11 1.40586419e-10 -1.58545918e-10] [-4.42353918e-11 -1.40586419e-10 1.58545918e-10] [-1.58545918e-10 4.42353918e-11 -1.40586419e-10] [ 1.58545918e-10 4.42353918e-11 1.40586419e-10] [-1.58545918e-10 -4.42353918e-11 1.40586419e-10] [ 1.58545918e-10 -4.42353918e-11 -1.40586419e-10] [-1.58545918e-10 -1.40586419e-10 4.42353918e-11] [ 1.58545918e-10 1.40586419e-10 4.42353918e-11] [-1.58545918e-10 1.40586419e-10 -4.42353918e-11] [ 1.58545918e-10 -1.40586419e-10 -4.42353918e-11] [-1.40586419e-10 4.42353918e-11 -1.58545918e-10] [ 1.40586419e-10 4.42353918e-11 1.58545918e-10] [ 1.40586419e-10 -4.42353918e-11 -1.58545918e-10] [-1.40586419e-10 -4.42353918e-11 1.58545918e-10] [ 4.42353918e-11 -1.58545918e-10 -1.40586419e-10] [ 4.42353918e-11 1.58545918e-10 1.40586419e-10] [-4.42353918e-11 -1.58545918e-10 1.40586419e-10] [-4.42353918e-11 1.58545918e-10 -1.40586419e-10] [-1.40586419e-10 -1.58545918e-10 4.42353918e-11] [ 1.40586419e-10 1.58545918e-10 4.42353918e-11] [ 1.40586419e-10 -1.58545918e-10 -4.42353918e-11] [-1.40586419e-10 1.58545918e-10 -4.42353918e-11] [ 4.42353918e-11 -1.40586419e-10 -1.58545918e-10] [ 4.42353918e-11 1.40586419e-10 1.58545918e-10] [-4.42353918e-11 1.40586419e-10 -1.58545918e-10] [-4.42353918e-11 -1.40586419e-10 1.58545918e-10] [-1.58545918e-10 4.42353918e-11 -1.40586419e-10] [ 1.58545918e-10 4.42353918e-11 1.40586419e-10] [-1.58545918e-10 -4.42353918e-11 1.40586419e-10] [ 1.58545918e-10 -4.42353918e-11 -1.40586419e-10] [-1.58545918e-10 -1.40586419e-10 4.42353918e-11] [ 1.58545918e-10 1.40586419e-10 4.42353918e-11] [-1.58545918e-10 1.40586419e-10 -4.42353918e-11] [ 1.58545918e-10 -1.40586419e-10 -4.42353918e-11] [-1.40586419e-10 4.42353918e-11 -1.58545918e-10] [ 1.40586419e-10 4.42353918e-11 1.58545918e-10] [ 1.40586419e-10 -4.42353918e-11 -1.58545918e-10] [-1.40586419e-10 -4.42353918e-11 1.58545918e-10] [ 4.42353918e-11 -1.58545918e-10 -1.40586419e-10] [ 4.42353918e-11 1.58545918e-10 1.40586419e-10] [-4.42353918e-11 -1.58545918e-10 1.40586419e-10] [-4.42353918e-11 1.58545918e-10 -1.40586419e-10] [ 2.99974787e-31 2.07674853e-31 2.76899804e-31] [-3.46124754e-32 6.92249509e-32 1.15374918e-31] [-9.22999345e-32 -6.92249509e-32 -1.61524885e-31] [ 1.15891026e-65 2.30749836e-32 6.94228593e-51] [ 2.19212345e-31 9.22999345e-32 -1.38449902e-31] [-2.30749836e-32 -6.92249509e-32 -2.08268578e-50] [-9.22999345e-32 4.61499673e-32 9.22999345e-32] [ 4.61499673e-32 -1.15374918e-31 -1.15374918e-31] [ 8.67619385e-30 -2.95359790e-30 1.32911906e-29] [-4.43039686e-30 9.50689326e-30 1.51371893e-29] [ 8.86079371e-30 -4.43039686e-30 2.95359790e-30] [-5.90719581e-30 1.20912914e-29 1.77215874e-29] [ 5.90719581e-30 2.11366850e-29 1.55063890e-29] [-2.58439817e-30 -1.77215874e-29 9.59919319e-30] [ 4.43039686e-30 -7.38399476e-30 4.89189653e-30] [ 3.50739751e-30 1.41218900e-29 -5.76874591e-30] [ 8.12710716e-10 8.12710716e-10 8.12710716e-10] [-8.12710716e-10 -8.12710716e-10 8.12710716e-10] [-8.12710716e-10 8.12710716e-10 -8.12710716e-10] [ 8.12710716e-10 -8.12710716e-10 -8.12710716e-10] [ 8.12710716e-10 8.12710716e-10 8.12710716e-10] [-8.12710716e-10 -8.12710716e-10 8.12710716e-10] [ 8.12710716e-10 -8.12710716e-10 -8.12710716e-10] [-8.12710716e-10 8.12710716e-10 -8.12710716e-10] [ 8.12710716e-10 8.12710716e-10 8.12710716e-10] [-8.12710716e-10 -8.12710716e-10 8.12710716e-10] [-8.12710716e-10 8.12710716e-10 -8.12710716e-10] [ 8.12710716e-10 -8.12710716e-10 -8.12710716e-10] [ 8.12710716e-10 8.12710716e-10 8.12710716e-10] [-8.12710716e-10 -8.12710716e-10 8.12710716e-10] [ 8.12710716e-10 -8.12710716e-10 -8.12710716e-10] [-8.12710716e-10 8.12710716e-10 -8.12710716e-10] [ 8.12710716e-10 8.12710716e-10 8.12710716e-10] [-8.12710716e-10 -8.12710716e-10 8.12710716e-10] [-8.12710716e-10 8.12710716e-10 -8.12710716e-10] [ 8.12710716e-10 -8.12710716e-10 -8.12710716e-10] [ 8.12710716e-10 8.12710716e-10 8.12710716e-10] [-8.12710716e-10 -8.12710716e-10 8.12710716e-10] [ 8.12710716e-10 -8.12710716e-10 -8.12710716e-10] [-8.12710716e-10 8.12710716e-10 -8.12710716e-10] [ 8.12710716e-10 8.12710716e-10 8.12710716e-10] [-8.12710716e-10 -8.12710716e-10 8.12710716e-10] [-8.12710716e-10 8.12710716e-10 -8.12710716e-10] [ 8.12710716e-10 -8.12710716e-10 -8.12710716e-10] [ 8.12710716e-10 8.12710716e-10 8.12710716e-10] [-8.12710716e-10 -8.12710716e-10 8.12710716e-10] [ 8.12710716e-10 -8.12710716e-10 -8.12710716e-10] [-8.12710716e-10 8.12710716e-10 -8.12710716e-10]] stress = [ 3.44959963e-12 3.44959963e-12 3.44959963e-12 -7.72784147e-31 -8.36698517e-61 -1.92380820e-61] energy per atom = -0.7258380979113807 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0