element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 16:03:36 1048.584356 282.6857 BFGS: 1 16:03:38 665.939343 78.0415 BFGS: 2 16:03:39 476.402726 83.5523 BFGS: 3 16:03:40 244.298028 72.8390 BFGS: 4 16:03:41 104.205756 65.5328 BFGS: 5 16:03:43 -15.534621 60.4622 BFGS: 6 16:03:44 -129.274183 56.4499 BFGS: 7 16:03:46 -222.097166 58.1843 BFGS: 8 16:03:46 -295.788460 45.5374 BFGS: 9 16:03:47 -361.606369 40.2575 BFGS: 10 16:03:48 -416.101905 36.6618 BFGS: 11 16:03:49 -465.194610 32.8432 BFGS: 12 16:03:50 -522.760530 38.0696 BFGS: 13 16:03:51 -563.743427 34.7860 BFGS: 14 16:03:52 -612.987554 29.5432 BFGS: 15 16:03:53 -658.879716 25.3740 BFGS: 16 16:03:53 -716.184443 39.7798 BFGS: 17 16:03:55 -751.092995 34.9345 BFGS: 18 16:03:56 -783.501548 24.8342 BFGS: 19 16:03:57 -817.500279 17.1691 BFGS: 20 16:03:58 -849.960121 16.3702 BFGS: 21 16:03:59 -876.777780 15.8031 BFGS: 22 16:04:00 -899.730939 15.0087 BFGS: 23 16:04:01 -919.981857 13.9658 BFGS: 24 16:04:02 -938.021750 12.7063 BFGS: 25 16:04:03 -954.024708 11.2647 BFGS: 26 16:04:04 -968.029816 9.6617 BFGS: 27 16:04:05 -980.011416 7.8933 BFGS: 28 16:04:06 -989.884574 5.9041 BFGS: 29 16:04:07 -997.455831 4.7784 BFGS: 30 16:04:08 -1002.292299 3.7826 BFGS: 31 16:04:09 -1004.098982 3.1743 BFGS: 32 16:04:10 -1005.826385 3.1443 BFGS: 33 16:04:11 -1008.667371 3.3501 BFGS: 34 16:04:12 -1010.610893 3.5062 BFGS: 35 16:04:13 -1012.043661 3.7125 BFGS: 36 16:04:14 -1013.156442 3.9022 BFGS: 37 16:04:15 -1014.055134 4.0300 BFGS: 38 16:04:16 -1014.805770 4.0732 BFGS: 39 16:04:16 -1015.459610 4.0211 BFGS: 40 16:04:17 -1016.061306 3.8717 BFGS: 41 16:04:18 -1016.646207 3.6324 BFGS: 42 16:04:19 -1017.283125 3.3348 BFGS: 43 16:04:20 -1018.124511 2.9315 BFGS: 44 16:04:20 -1019.268890 2.3406 BFGS: 45 16:04:21 -1020.398018 2.0681 BFGS: 46 16:04:22 -1021.429760 1.8921 BFGS: 47 16:04:22 -1022.303863 1.7263 BFGS: 48 16:04:23 -1023.005828 1.7666 BFGS: 49 16:04:23 -1023.557561 1.6755 BFGS: 50 16:04:24 -1023.988928 1.8884 BFGS: 51 16:04:25 -1024.327652 2.0315 BFGS: 52 16:04:25 -1024.614103 2.1042 BFGS: 53 16:04:26 -1025.505043 3.0470 BFGS: 54 16:04:26 -1029.322904 6.1392 BFGS: 55 16:04:27 -1033.646482 6.2234 BFGS: 56 16:04:27 -1037.318787 4.9734 BFGS: 57 16:04:28 -1041.128251 2.9963 BFGS: 58 16:04:29 -1042.941592 1.6860 BFGS: 59 16:04:29 -1043.485938 1.8056 BFGS: 60 16:04:31 -1044.408498 1.7542 BFGS: 61 16:04:31 -1045.273480 1.6516 BFGS: 62 16:04:31 -1046.093961 1.6227 BFGS: 63 16:04:32 -1046.880331 1.7262 BFGS: 64 16:04:33 -1047.639487 1.8173 BFGS: 65 16:04:33 -1048.375366 1.8871 BFGS: 66 16:04:34 -1049.089482 1.9301 BFGS: 67 16:04:35 -1049.781538 1.9438 BFGS: 68 16:04:35 -1050.450165 1.9284 BFGS: 69 16:04:36 -1051.093697 1.8860 BFGS: 70 16:04:37 -1051.710869 1.8205 BFGS: 71 16:04:38 -1052.301324 1.7368 BFGS: 72 16:04:39 -1052.865926 1.6403 BFGS: 73 16:04:39 -1053.406875 1.6305 BFGS: 74 16:04:40 -1053.927472 1.6215 BFGS: 75 16:04:41 -1054.431394 1.6110 BFGS: 76 16:04:42 -1054.922863 1.5999 BFGS: 77 16:04:43 -1055.407854 1.5891 BFGS: 78 16:04:44 -1055.894153 1.5801 BFGS: 79 16:04:45 -1056.392875 1.5748 BFGS: 80 16:04:46 -1056.920592 1.5765 BFGS: 81 16:04:47 -1057.503938 1.5898 BFGS: 82 16:04:48 -1058.195040 1.6211 BFGS: 83 16:04:48 -1059.104225 1.6892 BFGS: 84 16:04:49 -1059.881648 1.7533 BFGS: 85 16:04:50 -1060.632678 1.7633 BFGS: 86 16:04:50 -1060.925930 1.7013 BFGS: 87 16:04:51 -1061.024925 1.6469 BFGS: 88 16:04:52 -1061.080432 1.6220 BFGS: 89 16:04:53 -1061.135150 1.6149 BFGS: 90 16:04:54 -1061.175984 1.6273 BFGS: 91 16:04:54 -1061.223891 1.6505 BFGS: 92 16:04:55 -1061.269860 1.6686 BFGS: 93 16:04:56 -1061.358041 1.6892 BFGS: 94 16:04:56 -1061.469039 1.6928 BFGS: 95 16:04:57 -1061.615911 1.6667 BFGS: 96 16:04:58 -1061.747759 1.6184 BFGS: 97 16:04:59 -1061.870759 1.5669 BFGS: 98 16:05:00 -1061.957714 1.5412 BFGS: 99 16:05:01 -1062.040165 1.5330 BFGS: 100 16:05:01 -1062.127305 1.5413 BFGS: 101 16:05:02 -1062.186635 1.5592 BFGS: 102 16:05:03 -1062.232814 1.5736 BFGS: 103 16:05:04 -1062.272948 1.5778 BFGS: 104 16:05:05 -1062.307482 1.5698 BFGS: 105 16:05:06 -1062.334420 1.5551 BFGS: 106 16:05:07 -1062.361917 1.5392 BFGS: 107 16:05:07 -1062.389907 1.5293 BFGS: 108 16:05:08 -1062.418987 1.5237 BFGS: 109 16:05:09 -1062.449368 1.5203 BFGS: 110 16:05:09 -1062.480757 1.5181 BFGS: 111 16:05:10 -1062.512863 1.5167 BFGS: 112 16:05:11 -1062.545443 1.5159 BFGS: 113 16:05:12 -1062.578297 1.5154 BFGS: 114 16:05:13 -1062.611259 1.5153 BFGS: 115 16:05:14 -1062.644186 1.5153 BFGS: 116 16:05:15 -1062.676952 1.5156 BFGS: 117 16:05:16 -1062.709452 1.5160 BFGS: 118 16:05:17 -1062.741593 1.5165 BFGS: 119 16:05:17 -1062.773297 1.5171 BFGS: 120 16:05:18 -1062.804497 1.5178 BFGS: 121 16:05:18 -1062.835140 1.5185 BFGS: 122 16:05:19 -1062.865185 1.5193 BFGS: 123 16:05:20 -1062.894599 1.5201 BFGS: 124 16:05:20 -1062.923361 1.5210 BFGS: 125 16:05:21 -1062.951460 1.5219 BFGS: 126 16:05:22 -1062.978893 1.5229 BFGS: 127 16:05:23 -1063.005667 1.5238 BFGS: 128 16:05:24 -1063.031796 1.5248 BFGS: 129 16:05:24 -1063.057301 1.5259 BFGS: 130 16:05:24 -1063.082208 1.5269 BFGS: 131 16:05:25 -1063.106550 1.5280 BFGS: 132 16:05:26 -1063.130360 1.5291 BFGS: 133 16:05:26 -1063.153676 1.5302 BFGS: 134 16:05:27 -1063.176533 1.5314 BFGS: 135 16:05:28 -1063.198964 1.5325 BFGS: 136 16:05:29 -1063.220996 1.5336 BFGS: 137 16:05:29 -1063.242650 1.5347 BFGS: 138 16:05:30 -1063.263935 1.5358 BFGS: 139 16:05:31 -1063.284856 1.5367 BFGS: 140 16:05:32 -1063.305422 1.5377 BFGS: 141 16:05:33 -1063.325643 1.5386 BFGS: 142 16:05:34 -1063.345526 1.5394 BFGS: 143 16:05:35 -1063.365078 1.5403 BFGS: 144 16:05:35 -1063.384308 1.5410 BFGS: 145 16:05:36 -1063.403221 1.5418 BFGS: 146 16:05:37 -1063.421824 1.5425 BFGS: 147 16:05:38 -1063.440123 1.5431 BFGS: 148 16:05:39 -1063.458123 1.5438 BFGS: 149 16:05:40 -1063.475831 1.5444 BFGS: 150 16:05:40 -1063.493252 1.5450 BFGS: 151 16:05:41 -1063.510392 1.5455 BFGS: 152 16:05:42 -1063.527257 1.5461 BFGS: 153 16:05:42 -1063.543851 1.5466 BFGS: 154 16:05:43 -1063.560181 1.5471 BFGS: 155 16:05:43 -1063.576252 1.5475 BFGS: 156 16:05:44 -1063.592069 1.5479 BFGS: 157 16:05:45 -1063.607638 1.5483 BFGS: 158 16:05:45 -1063.622965 1.5487 BFGS: 159 16:05:46 -1063.638054 1.5491 BFGS: 160 16:05:46 -1063.652911 1.5494 BFGS: 161 16:05:46 -1063.667541 1.5497 BFGS: 162 16:05:47 -1063.681949 1.5500 BFGS: 163 16:05:47 -1063.696141 1.5503 BFGS: 164 16:05:48 -1063.710121 1.5505 BFGS: 165 16:05:50 -1063.723894 1.5507 BFGS: 166 16:05:51 -1063.737465 1.5509 BFGS: 167 16:05:51 -1063.750838 1.5511 BFGS: 168 16:05:52 -1063.764019 1.5512 BFGS: 169 16:05:53 -1063.777011 1.5514 BFGS: 170 16:05:53 -1063.789818 1.5515 BFGS: 171 16:05:54 -1063.802446 1.5515 BFGS: 172 16:05:55 -1063.814897 1.5516 BFGS: 173 16:05:55 -1063.827175 1.5516 BFGS: 174 16:05:56 -1063.839285 1.5516 BFGS: 175 16:05:57 -1063.851230 1.5516 BFGS: 176 16:05:57 -1063.863012 1.5516 BFGS: 177 16:05:57 -1063.874636 1.5516 BFGS: 178 16:05:57 -1063.886105 1.5515 BFGS: 179 16:05:58 -1063.897420 1.5514 BFGS: 180 16:05:59 -1063.908586 1.5513 BFGS: 181 16:05:59 -1063.919604 1.5511 BFGS: 182 16:06:00 -1063.930478 1.5510 BFGS: 183 16:06:00 -1063.941209 1.5508 BFGS: 184 16:06:01 -1063.951799 1.5506 BFGS: 185 16:06:02 -1063.962252 1.5504 BFGS: 186 16:06:02 -1063.972568 1.5501 BFGS: 187 16:06:02 -1063.982750 1.5499 BFGS: 188 16:06:03 -1063.992800 1.5496 BFGS: 189 16:06:03 -1064.002718 1.5493 BFGS: 190 16:06:03 -1064.012507 1.5489 BFGS: 191 16:06:04 -1064.022167 1.5486 BFGS: 192 16:06:04 -1064.031701 1.5482 BFGS: 193 16:06:05 -1064.041109 1.5478 BFGS: 194 16:06:05 -1064.050392 1.5474 BFGS: 195 16:06:06 -1064.059552 1.5470 BFGS: 196 16:06:07 -1064.068590 1.5465 BFGS: 197 16:06:07 -1064.077506 1.5460 BFGS: 198 16:06:08 -1064.086301 1.5455 BFGS: 199 16:06:08 -1064.094977 1.5450 BFGS: 200 16:06:09 -1064.103533 1.5445 BFGS: 201 16:06:09 -1064.111972 1.5439 BFGS: 202 16:06:10 -1064.120293 1.5434 BFGS: 203 16:06:11 -1064.128498 1.5428 BFGS: 204 16:06:11 -1064.136587 1.5422 BFGS: 205 16:06:12 -1064.144561 1.5415 BFGS: 206 16:06:12 -1064.152423 1.5409 BFGS: 207 16:06:14 -1064.160171 1.5402 BFGS: 208 16:06:14 -1064.167809 1.5395 BFGS: 209 16:06:15 -1064.175337 1.5388 BFGS: 210 16:06:15 -1064.182757 1.5381 BFGS: 211 16:06:16 -1064.190071 1.5374 BFGS: 212 16:06:17 -1064.197282 1.5367 BFGS: 213 16:06:18 -1064.204393 1.5359 BFGS: 214 16:06:18 -1064.211408 1.5352 BFGS: 215 16:06:19 -1064.218331 1.5344 BFGS: 216 16:06:19 -1064.225168 1.5336 BFGS: 217 16:06:20 -1064.231927 1.5328 BFGS: 218 16:06:20 -1064.238617 1.5320 BFGS: 219 16:06:21 -1064.245253 1.5312 BFGS: 220 16:06:21 -1064.251851 1.5304 BFGS: 221 16:06:21 -1064.258433 1.5296 BFGS: 222 16:06:22 -1064.265030 1.5287 BFGS: 223 16:06:22 -1064.271679 1.5278 BFGS: 224 16:06:23 -1064.278420 1.5269 BFGS: 225 16:06:24 -1064.285250 1.5258 BFGS: 226 16:06:24 -1064.292496 1.5246 BFGS: 227 16:06:25 -1064.300636 1.5234 BFGS: 228 16:06:25 -1064.310453 1.5220 BFGS: 229 16:06:26 -1064.323374 1.5204 BFGS: 230 16:06:26 -1064.342429 1.5182 BFGS: 231 16:06:27 -1064.375498 1.5147 BFGS: 232 16:06:27 -1064.449601 1.5073 BFGS: 233 16:06:28 -1064.693147 1.4872 BFGS: 234 16:06:29 -1065.758859 2.0960 BFGS: 235 16:06:30 -1068.004516 1.8370 BFGS: 236 16:06:31 -1070.086726 1.7122 BFGS: 237 16:06:32 -1071.272279 2.2139 BFGS: 238 16:06:32 -1071.615821 2.3178 BFGS: 239 16:06:33 -1071.833104 2.2173 BFGS: 240 16:06:33 -1072.270076 1.8924 BFGS: 241 16:06:34 -1072.520170 1.6834 BFGS: 242 16:06:35 -1072.723172 1.5884 BFGS: 243 16:06:36 -1072.893864 1.6206 BFGS: 244 16:06:37 -1073.035610 1.6305 BFGS: 245 16:06:37 -1073.150650 1.6255 BFGS: 246 16:06:38 -1073.243173 1.6098 BFGS: 247 16:06:38 -1073.319046 1.5873 BFGS: 248 16:06:39 -1073.385202 1.5608 BFGS: 249 16:06:40 -1073.448164 1.5323 BFGS: 250 16:06:40 -1073.512638 1.5028 BFGS: 251 16:06:41 -1073.581051 1.4727 BFGS: 252 16:06:42 -1073.654129 1.4419 BFGS: 253 16:06:42 -1073.731673 1.4103 BFGS: 254 16:06:43 -1073.813091 1.3781 BFGS: 255 16:06:44 -1073.897668 1.3450 BFGS: 256 16:06:44 -1073.984685 1.3109 BFGS: 257 16:06:44 -1074.073463 1.2759 BFGS: 258 16:06:45 -1074.163381 1.2510 BFGS: 259 16:06:45 -1074.253876 1.2458 BFGS: 260 16:06:45 -1074.344439 1.2406 BFGS: 261 16:06:46 -1074.434615 1.2356 BFGS: 262 16:06:47 -1074.523999 1.2307 BFGS: 263 16:06:47 -1074.612237 1.2260 BFGS: 264 16:06:48 -1074.699024 1.2214 BFGS: 265 16:06:49 -1074.784100 1.2168 BFGS: 266 16:06:50 -1074.867249 1.2124 BFGS: 267 16:06:50 -1074.948301 1.2081 BFGS: 268 16:06:51 -1075.027115 1.2039 BFGS: 269 16:06:52 -1075.103587 1.1998 BFGS: 270 16:06:52 -1075.177640 1.1959 BFGS: 271 16:06:53 -1075.249226 1.1922 BFGS: 272 16:06:53 -1075.318311 1.1886 BFGS: 273 16:06:54 -1075.384876 1.1853 BFGS: 274 16:06:55 -1075.448908 1.1822 BFGS: 275 16:06:55 -1075.510399 1.1794 BFGS: 276 16:06:56 -1075.569345 1.1768 BFGS: 277 16:06:57 -1075.625745 1.1744 BFGS: 278 16:06:57 -1075.679600 1.1723 BFGS: 279 16:06:58 -1075.730917 1.1705 BFGS: 280 16:06:59 -1075.779709 1.1689 BFGS: 281 16:06:59 -1075.826001 1.1676 BFGS: 282 16:06:59 -1075.869837 1.1666 BFGS: 283 16:06:59 -1075.911296 1.1659 BFGS: 284 16:07:00 -1075.950502 1.1654 BFGS: 285 16:07:00 -1075.987656 1.1653 BFGS: 286 16:07:00 -1076.023070 1.1654 BFGS: 287 16:07:01 -1076.057219 1.1658 BFGS: 288 16:07:01 -1076.090824 1.1665 BFGS: 289 16:07:01 -1076.124980 1.1674 BFGS: 290 16:07:02 -1076.161446 1.1684 BFGS: 291 16:07:02 -1076.203450 1.1693 BFGS: 292 16:07:03 -1076.250561 1.1690 BFGS: 293 16:07:04 -1076.286042 1.1668 BFGS: 294 16:07:04 -1076.318017 1.1627 BFGS: 295 16:07:04 -1076.331563 1.1587 BFGS: 296 16:07:05 -1076.337703 1.1554 BFGS: 297 16:07:06 -1076.345404 1.1495 BFGS: 298 16:07:07 -1076.351856 1.1433 BFGS: 299 16:07:08 -1076.356622 1.1387 BFGS: 300 16:07:08 -1076.359274 1.1369 BFGS: 301 16:07:09 -1076.360755 1.1360 BFGS: 302 16:07:10 -1076.361405 1.1357 BFGS: 303 16:07:10 -1076.361806 1.1357 BFGS: 304 16:07:11 -1076.361873 1.1359 BFGS: 305 16:07:11 -1076.361929 1.1363 BFGS: 306 16:07:12 -1076.361950 1.1366 BFGS: 307 16:07:12 -1076.361975 1.1370 BFGS: 308 16:07:14 -1076.361995 1.1373 BFGS: 309 16:07:15 -1076.362007 1.1374 BFGS: 310 16:07:15 -1076.362014 1.1374 BFGS: 311 16:07:16 -1076.362019 1.1375 BFGS: 312 16:07:17 -1076.362023 1.1377 BFGS: 313 16:07:18 -1076.362026 1.1378 BFGS: 314 16:07:18 -1076.362027 1.1379 BFGS: 315 16:07:19 -1076.362028 1.1380 BFGS: 316 16:07:20 -1076.362028 1.1380 BFGS: 317 16:07:20 -1076.362029 1.1381 BFGS: 318 16:07:21 -1076.362029 1.1381 BFGS: 319 16:07:22 -1076.362029 1.1381 BFGS: 320 16:07:22 -1076.362029 1.1381 BFGS: 321 16:07:23 -1076.362030 1.1382 BFGS: 322 16:07:24 -1076.362031 1.1382 BFGS: 323 16:07:24 -1076.362035 1.1383 BFGS: 324 16:07:24 -1076.362045 1.1385 BFGS: 325 16:07:25 -1076.362073 1.1387 BFGS: 326 16:07:26 -1076.362145 1.1391 BFGS: 327 16:07:26 -1076.362333 1.1397 BFGS: 328 16:07:27 -1076.362829 1.1406 BFGS: 329 16:07:28 -1076.364132 1.1420 BFGS: 330 16:07:28 -1076.367549 1.1440 BFGS: 331 16:07:29 -1076.376504 1.1465 BFGS: 332 16:07:30 -1076.399774 1.1487 BFGS: 333 16:07:30 -1076.435968 1.1478 BFGS: 334 16:07:31 -1076.471409 1.1454 BFGS: 335 16:07:31 -1076.507601 1.1423 BFGS: 336 16:07:32 -1076.544460 1.1388 BFGS: 337 16:07:33 -1076.581761 1.1350 BFGS: 338 16:07:34 -1076.619293 1.1310 BFGS: 339 16:07:34 -1076.656870 1.1268 BFGS: 340 16:07:35 -1076.694335 1.1226 BFGS: 341 16:07:35 -1076.731548 1.1182 BFGS: 342 16:07:36 -1076.768388 1.1138 BFGS: 343 16:07:36 -1076.804751 1.1092 BFGS: 344 16:07:37 -1076.840547 1.1047 BFGS: 345 16:07:37 -1076.875701 1.1000 BFGS: 346 16:07:37 -1076.910148 1.0953 BFGS: 347 16:07:37 -1076.943837 1.0906 BFGS: 348 16:07:38 -1076.976724 1.0859 BFGS: 349 16:07:39 -1077.008774 1.0811 BFGS: 350 16:07:40 -1077.039957 1.0763 BFGS: 351 16:07:40 -1077.070252 1.0715 BFGS: 352 16:07:41 -1077.099640 1.0666 BFGS: 353 16:07:41 -1077.128108 1.0618 BFGS: 354 16:07:42 -1077.155649 1.0569 BFGS: 355 16:07:42 -1077.182256 1.0520 BFGS: 356 16:07:43 -1077.207929 1.0471 BFGS: 357 16:07:44 -1077.232669 1.0423 BFGS: 358 16:07:45 -1077.256482 1.0374 BFGS: 359 16:07:45 -1077.279376 1.0325 BFGS: 360 16:07:46 -1077.301363 1.0276 BFGS: 361 16:07:47 -1077.322459 1.0227 BFGS: 362 16:07:48 -1077.342682 1.0179 BFGS: 363 16:07:48 -1077.362053 1.0130 BFGS: 364 16:07:49 -1077.380598 1.0082 BFGS: 365 16:07:49 -1077.398344 1.0034 BFGS: 366 16:07:50 -1077.415322 0.9987 BFGS: 367 16:07:50 -1077.431564 0.9939 BFGS: 368 16:07:50 -1077.447107 0.9892 BFGS: 369 16:07:51 -1077.461988 0.9846 BFGS: 370 16:07:51 -1077.476243 0.9799 BFGS: 371 16:07:52 -1077.489913 0.9754 BFGS: 372 16:07:53 -1077.503036 0.9708 BFGS: 373 16:07:53 -1077.515651 0.9664 BFGS: 374 16:07:54 -1077.527794 0.9620 BFGS: 375 16:07:55 -1077.539502 0.9576 BFGS: 376 16:07:56 -1077.550809 0.9533 BFGS: 377 16:07:57 -1077.561746 0.9491 BFGS: 378 16:07:57 -1077.572344 0.9450 BFGS: 379 16:07:57 -1077.582628 0.9409 BFGS: 380 16:07:58 -1077.592625 0.9370 BFGS: 381 16:07:58 -1077.602358 0.9331 BFGS: 382 16:07:58 -1077.611845 0.9293 BFGS: 383 16:07:59 -1077.621106 0.9256 BFGS: 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692 16:10:20 -1086.827569 0.2994 BFGS: 693 16:10:20 -1086.854151 0.2954 BFGS: 694 16:10:20 -1086.880332 0.2913 BFGS: 695 16:10:20 -1086.906115 0.2872 BFGS: 696 16:10:21 -1086.931500 0.2831 BFGS: 697 16:10:21 -1086.956487 0.2790 BFGS: 698 16:10:21 -1086.981079 0.2749 BFGS: 699 16:10:22 -1087.005276 0.2707 BFGS: 700 16:10:22 -1087.029077 0.2666 BFGS: 701 16:10:23 -1087.052486 0.2624 BFGS: 702 16:10:23 -1087.075501 0.2583 BFGS: 703 16:10:23 -1087.098123 0.2541 BFGS: 704 16:10:24 -1087.120354 0.2499 BFGS: 705 16:10:24 -1087.142194 0.2458 BFGS: 706 16:10:25 -1087.163643 0.2416 BFGS: 707 16:10:25 -1087.184702 0.2374 BFGS: 708 16:10:25 -1087.205372 0.2332 BFGS: 709 16:10:25 -1087.225653 0.2290 BFGS: 710 16:10:25 -1087.245546 0.2249 BFGS: 711 16:10:25 -1087.265052 0.2207 BFGS: 712 16:10:26 -1087.284170 0.2165 BFGS: 713 16:10:26 -1087.302902 0.2123 BFGS: 714 16:10:26 -1087.321249 0.2081 BFGS: 715 16:10:27 -1087.339210 0.2039 BFGS: 716 16:10:27 -1087.356787 0.1997 BFGS: 717 16:10:27 -1087.373980 0.1955 BFGS: 718 16:10:28 -1087.390789 0.1913 BFGS: 719 16:10:28 -1087.407213 0.1871 BFGS: 720 16:10:28 -1087.423248 0.1829 BFGS: 721 16:10:29 -1087.438891 0.1787 BFGS: 722 16:10:29 -1087.454141 0.1746 BFGS: 723 16:10:29 -1087.468993 0.1705 BFGS: 724 16:10:30 -1087.483446 0.1665 BFGS: 725 16:10:30 -1087.497497 0.1625 BFGS: 726 16:10:30 -1087.511146 0.1587 BFGS: 727 16:10:31 -1087.524392 0.1549 BFGS: 728 16:10:31 -1087.537235 0.1514 BFGS: 729 16:10:31 -1087.549678 0.1479 BFGS: 730 16:10:31 -1087.561722 0.1447 BFGS: 731 16:10:32 -1087.573374 0.1418 BFGS: 732 16:10:32 -1087.584641 0.1391 BFGS: 733 16:10:32 -1087.595536 0.1369 BFGS: 734 16:10:32 -1087.606086 0.1350 BFGS: 735 16:10:32 -1087.616348 0.1337 BFGS: 736 16:10:32 -1087.626614 0.1324 BFGS: 737 16:10:33 -1087.637390 0.1296 BFGS: 738 16:10:33 -1087.648585 0.1262 BFGS: 739 16:10:33 -1087.660178 0.1219 BFGS: 740 16:10:33 -1087.671978 0.1173 BFGS: 741 16:10:33 -1087.683732 0.1128 BFGS: 742 16:10:34 -1087.695082 0.1090 BFGS: 743 16:10:34 -1087.705606 0.1066 BFGS: 744 16:10:34 -1087.715075 0.1054 BFGS: 745 16:10:34 -1087.724109 0.1047 BFGS: 746 16:10:34 -1087.732818 0.1036 BFGS: 747 16:10:35 -1087.741057 0.1023 BFGS: 748 16:10:35 -1087.749000 0.1002 BFGS: 749 16:10:35 -1087.756089 0.0985 BFGS: 750 16:10:35 -1087.763662 0.0936 BFGS: 751 16:10:35 -1087.768806 0.0938 BFGS: 752 16:10:35 -1087.776729 0.0821 BFGS: 753 16:10:36 -1087.781140 0.0806 BFGS: 754 16:10:36 -1087.785959 0.0745 BFGS: 755 16:10:36 -1087.789957 0.0696 BFGS: 756 16:10:36 -1087.793683 0.0718 BFGS: 757 16:10:37 -1087.797019 0.0786 BFGS: 758 16:10:37 -1087.800096 0.0857 BFGS: 759 16:10:37 -1087.802951 0.0925 BFGS: 760 16:10:37 -1087.805668 0.0986 BFGS: 761 16:10:38 -1087.808309 0.1035 BFGS: 762 16:10:38 -1087.810938 0.1070 BFGS: 763 16:10:38 -1087.813608 0.1087 BFGS: 764 16:10:38 -1087.816359 0.1081 BFGS: 765 16:10:39 -1087.819219 0.1049 BFGS: 766 16:10:39 -1087.822196 0.0986 BFGS: 767 16:10:39 -1087.825275 0.0881 BFGS: 768 16:10:39 -1087.828403 0.0717 BFGS: 769 16:10:40 -1087.831363 0.0438 BFGS: 770 16:10:40 -1087.832649 0.0223 BFGS: 771 16:10:40 -1087.833356 0.0100 BFGS: 772 16:10:40 -1087.833704 0.0020 BFGS: 773 16:10:40 -1087.833735 0.0010 BFGS: 774 16:10:41 -1087.833736 0.0001 BFGS: 775 16:10:41 -1087.833736 0.0000 BFGS: 776 16:10:41 -1087.833736 0.0000 BFGS: 777 16:10:41 -1087.833736 0.0000 BFGS: 778 16:10:41 -1087.833736 0.0000 BFGS: 779 16:10:41 -1087.833736 0.0000 BFGS: 780 16:10:42 -1087.833736 0.0000 BFGS: 781 16:10:42 -1087.833736 0.0000 BFGS: 782 16:10:42 -1087.833736 0.0000 Minimization converged after 782 steps. Maximum force component: 7.441717227869663e-09 eV/Angstrom Maximum stress component: 9.255992707138046e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[6.89844737e-02 9.31015526e-01 1.31880182e-01] [6.89844737e-02 1.37968947e-01 1.31880182e-01] [8.62031053e-01 9.31015526e-01 1.31880182e-01] [9.31015526e-01 6.89844737e-02 8.68119818e-01] [1.37968947e-01 6.89844737e-02 8.68119818e-01] [9.31015526e-01 8.62031053e-01 8.68119818e-01] [7.35651140e-01 2.64348860e-01 4.65213515e-01] [7.35651140e-01 4.71302281e-01 4.65213515e-01] [5.28697719e-01 2.64348860e-01 4.65213515e-01] [5.97682193e-01 4.02317807e-01 2.01453152e-01] [8.04635614e-01 4.02317807e-01 2.01453152e-01] [5.97682193e-01 1.95364386e-01 2.01453152e-01] [4.02317807e-01 5.97682193e-01 7.98546848e-01] [4.02317807e-01 8.04635614e-01 7.98546848e-01] [1.95364386e-01 5.97682193e-01 7.98546848e-01] [2.64348860e-01 7.35651140e-01 5.34786485e-01] [4.71302281e-01 7.35651140e-01 5.34786485e-01] [2.64348860e-01 5.28697719e-01 5.34786485e-01] [8.52353212e-02 9.14764679e-01 6.50224280e-02] [8.52353212e-02 1.70470642e-01 6.50224280e-02] [8.29529358e-01 9.14764679e-01 6.50224280e-02] [9.14764679e-01 8.52353212e-02 9.34977572e-01] [1.70470642e-01 8.52353212e-02 9.34977572e-01] [9.14764679e-01 8.29529358e-01 9.34977572e-01] [7.51901988e-01 2.48098012e-01 3.98355761e-01] [7.51901988e-01 5.03803976e-01 3.98355761e-01] [4.96196024e-01 2.48098012e-01 3.98355761e-01] [5.81431345e-01 4.18568655e-01 2.68310905e-01] [8.37137309e-01 4.18568655e-01 2.68310905e-01] [5.81431345e-01 1.62862691e-01 2.68310905e-01] [4.18568655e-01 5.81431345e-01 7.31689095e-01] [4.18568655e-01 8.37137309e-01 7.31689095e-01] [1.62862691e-01 5.81431345e-01 7.31689095e-01] [2.48098012e-01 7.51901988e-01 6.01644239e-01] [5.03803976e-01 7.51901988e-01 6.01644239e-01] [2.48098012e-01 4.96196024e-01 6.01644239e-01] [6.86756146e-01 1.22691124e-01 1.56006229e-01] [8.77308876e-01 5.64065022e-01 1.56006229e-01] [4.35934978e-01 3.13243854e-01 1.56006229e-01] [1.22691124e-01 6.86756146e-01 8.43993771e-01] [5.64065022e-01 8.77308876e-01 8.43993771e-01] [3.13243854e-01 4.35934978e-01 8.43993771e-01] [3.53422813e-01 4.56024457e-01 4.89339562e-01] [5.43975543e-01 8.97398355e-01 4.89339562e-01] [1.02601645e-01 6.46577187e-01 4.89339562e-01] [7.89357791e-01 2.00894793e-02 1.77327105e-01] [2.30731689e-01 2.10642209e-01 1.77327105e-01] [9.79910521e-01 7.69268311e-01 1.77327105e-01] [2.00894793e-02 7.89357791e-01 8.22672895e-01] [2.10642209e-01 2.30731689e-01 8.22672895e-01] [7.69268311e-01 9.79910521e-01 8.22672895e-01] [4.56024457e-01 3.53422813e-01 5.10660438e-01] [8.97398355e-01 5.43975543e-01 5.10660438e-01] [6.46577187e-01 1.02601645e-01 5.10660438e-01] [3.13243854e-01 8.77308876e-01 8.43993771e-01] [1.22691124e-01 4.35934978e-01 8.43993771e-01] [5.64065022e-01 6.86756146e-01 8.43993771e-01] [8.77308876e-01 3.13243854e-01 1.56006229e-01] [4.35934978e-01 1.22691124e-01 1.56006229e-01] [6.86756146e-01 5.64065022e-01 1.56006229e-01] [9.79910521e-01 2.10642209e-01 1.77327105e-01] [7.89357791e-01 7.69268311e-01 1.77327105e-01] [2.30731689e-01 2.00894793e-02 1.77327105e-01] [5.43975543e-01 6.46577187e-01 4.89339562e-01] [1.02601645e-01 4.56024457e-01 4.89339562e-01] [3.53422813e-01 8.97398355e-01 4.89339562e-01] [6.46577187e-01 5.43975543e-01 5.10660438e-01] [4.56024457e-01 1.02601645e-01 5.10660438e-01] [8.97398355e-01 3.53422813e-01 5.10660438e-01] [2.10642209e-01 9.79910521e-01 8.22672895e-01] [7.69268311e-01 7.89357791e-01 8.22672895e-01] [2.00894793e-02 2.30731689e-01 8.22672895e-01] [6.66638496e-01 1.40716678e-01 9.22550688e-02] [8.59283322e-01 5.25921818e-01 9.22550688e-02] [4.74078182e-01 3.33361504e-01 9.22550688e-02] [1.40716678e-01 6.66638496e-01 9.07744931e-01] [5.25921818e-01 8.59283322e-01 9.07744931e-01] [3.33361504e-01 4.74078182e-01 9.07744931e-01] [3.33305163e-01 4.74050011e-01 4.25588402e-01] [5.25949989e-01 8.59255151e-01 4.25588402e-01] [1.40744849e-01 6.66694837e-01 4.25588402e-01] [8.07383345e-01 9.99971829e-01 2.41078265e-01] [1.92588485e-01 1.92616655e-01 2.41078265e-01] [2.81706645e-05 8.07411515e-01 2.41078265e-01] [9.99971829e-01 8.07383345e-01 7.58921735e-01] [1.92616655e-01 1.92588485e-01 7.58921735e-01] [8.07411515e-01 2.81706645e-05 7.58921735e-01] [4.74050011e-01 3.33305163e-01 5.74411598e-01] [8.59255151e-01 5.25949989e-01 5.74411598e-01] [6.66694837e-01 1.40744849e-01 5.74411598e-01] [3.33361504e-01 8.59283322e-01 9.07744931e-01] [1.40716678e-01 4.74078182e-01 9.07744931e-01] [5.25921818e-01 6.66638496e-01 9.07744931e-01] [8.59283322e-01 3.33361504e-01 9.22550688e-02] [4.74078182e-01 1.40716678e-01 9.22550688e-02] [6.66638496e-01 5.25921818e-01 9.22550688e-02] [2.81706645e-05 1.92616655e-01 2.41078265e-01] [8.07383345e-01 8.07411515e-01 2.41078265e-01] [1.92588485e-01 9.99971829e-01 2.41078265e-01] [5.25949989e-01 6.66694837e-01 4.25588402e-01] [1.40744849e-01 4.74050011e-01 4.25588402e-01] [3.33305163e-01 8.59255151e-01 4.25588402e-01] [6.66694837e-01 5.25949989e-01 5.74411598e-01] [4.74050011e-01 1.40744849e-01 5.74411598e-01] [8.59255151e-01 3.33305163e-01 5.74411598e-01] [1.92616655e-01 2.81706645e-05 7.58921735e-01] [8.07411515e-01 8.07383345e-01 7.58921735e-01] [9.99971829e-01 1.92588485e-01 7.58921735e-01] [7.27383141e-01 6.83106355e-01 4.51806874e-02] [3.16893645e-01 4.42767860e-02 4.51806874e-02] [9.55723214e-01 2.72616859e-01 4.51806874e-02] [6.83106355e-01 7.27383141e-01 9.54819313e-01] [4.42767860e-02 3.16893645e-01 9.54819313e-01] [2.72616859e-01 9.55723214e-01 9.54819313e-01] [3.94049807e-01 1.64396881e-02 3.78514021e-01] [9.83560312e-01 3.77610119e-01 3.78514021e-01] [6.22389881e-01 6.05950193e-01 3.78514021e-01] [3.49773021e-01 6.07164741e-02 2.88152646e-01] [7.10943453e-01 6.50226979e-01 2.88152646e-01] [9.39283526e-01 2.89056547e-01 2.88152646e-01] [6.07164741e-02 3.49773021e-01 7.11847354e-01] [6.50226979e-01 7.10943453e-01 7.11847354e-01] [2.89056547e-01 9.39283526e-01 7.11847354e-01] [1.64396881e-02 3.94049807e-01 6.21485979e-01] [3.77610119e-01 9.83560312e-01 6.21485979e-01] [6.05950193e-01 6.22389881e-01 6.21485979e-01] [2.72616859e-01 3.16893645e-01 9.54819313e-01] [6.83106355e-01 9.55723214e-01 9.54819313e-01] [4.42767860e-02 7.27383141e-01 9.54819313e-01] [3.16893645e-01 2.72616859e-01 4.51806874e-02] [9.55723214e-01 6.83106355e-01 4.51806874e-02] [7.27383141e-01 4.42767860e-02 4.51806874e-02] [9.39283526e-01 6.50226979e-01 2.88152646e-01] [3.49773021e-01 2.89056547e-01 2.88152646e-01] [7.10943453e-01 6.07164741e-02 2.88152646e-01] [9.83560312e-01 6.05950193e-01 3.78514021e-01] [6.22389881e-01 1.64396881e-02 3.78514021e-01] [3.94049807e-01 3.77610119e-01 3.78514021e-01] [6.05950193e-01 9.83560312e-01 6.21485979e-01] [1.64396881e-02 6.22389881e-01 6.21485979e-01] [3.77610119e-01 3.94049807e-01 6.21485979e-01] [6.50226979e-01 9.39283526e-01 7.11847354e-01] [2.89056547e-01 3.49773021e-01 7.11847354e-01] [6.07164741e-02 7.10943453e-01 7.11847354e-01] [5.39300004e-01 8.70359449e-01 1.17844854e-02] [1.29640551e-01 6.68940555e-01 1.17844854e-02] [3.31059445e-01 4.60699996e-01 1.17844854e-02] [8.70359449e-01 5.39300004e-01 9.88215515e-01] [6.68940555e-01 1.29640551e-01 9.88215515e-01] [4.60699996e-01 3.31059445e-01 9.88215515e-01] [2.05966671e-01 2.03692782e-01 3.45117819e-01] [7.96307218e-01 2.27388833e-03 3.45117819e-01] [9.97726112e-01 7.94033329e-01 3.45117819e-01] [5.37026116e-01 8.72633337e-01 3.21548848e-01] [3.35607222e-01 4.62973884e-01 3.21548848e-01] [1.27366663e-01 6.64392778e-01 3.21548848e-01] [8.72633337e-01 5.37026116e-01 6.78451152e-01] [4.62973884e-01 3.35607222e-01 6.78451152e-01] [6.64392778e-01 1.27366663e-01 6.78451152e-01] [2.03692782e-01 2.05966671e-01 6.54882181e-01] [2.27388833e-03 7.96307218e-01 6.54882181e-01] [7.94033329e-01 9.97726112e-01 6.54882181e-01] [4.60699996e-01 1.29640551e-01 9.88215515e-01] [8.70359449e-01 3.31059445e-01 9.88215515e-01] [6.68940555e-01 5.39300004e-01 9.88215515e-01] [1.29640551e-01 4.60699996e-01 1.17844854e-02] [3.31059445e-01 8.70359449e-01 1.17844854e-02] [5.39300004e-01 6.68940555e-01 1.17844854e-02] [1.27366663e-01 4.62973884e-01 3.21548848e-01] [5.37026116e-01 6.64392778e-01 3.21548848e-01] [3.35607222e-01 8.72633337e-01 3.21548848e-01] [7.96307218e-01 7.94033329e-01 3.45117819e-01] [9.97726112e-01 2.03692782e-01 3.45117819e-01] [2.05966671e-01 2.27388833e-03 3.45117819e-01] [7.94033329e-01 7.96307218e-01 6.54882181e-01] [2.03692782e-01 9.97726112e-01 6.54882181e-01] [2.27388833e-03 2.05966671e-01 6.54882181e-01] [4.62973884e-01 1.27366663e-01 6.78451152e-01] [6.64392778e-01 5.37026116e-01 6.78451152e-01] [8.72633337e-01 3.35607222e-01 6.78451152e-01]] cellpar = Cell([[8.519805625212118, 4.395306850452167e-17, -2.3842804912216004e-35], [-4.259902812606059, 7.378368106739144, -4.7415935174877636e-35], [-2.777211669634694e-35, -6.49775215386424e-35, 25.57833634530907]]) forces = [[-3.73062538e-09 2.15387757e-09 -1.55212603e-09] [-1.39359225e-25 -4.30775513e-09 -1.55212603e-09] [ 3.73062538e-09 2.15387757e-09 -1.55212603e-09] [ 3.73062538e-09 -2.15387757e-09 1.55212603e-09] [-3.73062538e-09 -2.15387757e-09 1.55212603e-09] [ 8.56125828e-26 4.30775513e-09 1.55212603e-09] [-3.73062538e-09 2.15387757e-09 -1.55212603e-09] [-1.38013014e-24 -4.30775513e-09 -1.55212603e-09] [ 3.73062538e-09 2.15387757e-09 -1.55212603e-09] [ 3.73062538e-09 -2.15387757e-09 1.55212603e-09] [-3.73062538e-09 -2.15387757e-09 1.55212603e-09] [ 9.66539837e-25 4.30775513e-09 1.55212603e-09] [-3.73062538e-09 2.15387757e-09 -1.55212603e-09] [ 1.20890498e-24 -4.30775513e-09 -1.55212603e-09] [ 3.73062538e-09 2.15387757e-09 -1.55212603e-09] [ 3.73062538e-09 -2.15387757e-09 1.55212603e-09] [-3.73062538e-09 -2.15387757e-09 1.55212603e-09] [-3.54851044e-25 4.30775513e-09 1.55212603e-09] [-2.79414720e-09 1.61320164e-09 5.26051775e-09] [ 4.30602509e-25 -3.22640328e-09 5.26051775e-09] [ 2.79414720e-09 1.61320164e-09 5.26051775e-09] [ 2.79414720e-09 -1.61320164e-09 -5.26051775e-09] [-2.79414720e-09 -1.61320164e-09 -5.26051775e-09] [-1.70122025e-26 3.22640328e-09 -5.26051775e-09] [-2.79414720e-09 1.61320164e-09 5.26051775e-09] [ 4.30602509e-25 -3.22640328e-09 5.26051775e-09] [ 2.79414720e-09 1.61320164e-09 5.26051775e-09] [ 2.79414720e-09 -1.61320164e-09 -5.26051775e-09] [-2.79414720e-09 -1.61320164e-09 -5.26051775e-09] [-4.30602509e-25 3.22640328e-09 -5.26051775e-09] [-2.79414720e-09 1.61320164e-09 5.26051775e-09] [-3.96578104e-25 -3.22640328e-09 5.26051775e-09] [ 2.79414720e-09 1.61320164e-09 5.26051775e-09] [ 2.79414720e-09 -1.61320164e-09 -5.26051775e-09] [-2.79414720e-09 -1.61320164e-09 -5.26051775e-09] [ 3.96578104e-25 3.22640328e-09 -5.26051775e-09] [-4.49453271e-09 -5.99803522e-09 1.10970532e-09] [ 7.44171723e-09 -8.93361898e-10 1.10970532e-09] [-2.94718452e-09 6.89139712e-09 1.10970532e-09] [-2.94718452e-09 -6.89139712e-09 -1.10970532e-09] [-4.49453271e-09 5.99803522e-09 -1.10970532e-09] [ 7.44171723e-09 8.93361898e-10 -1.10970532e-09] [-4.49453271e-09 -5.99803522e-09 1.10970532e-09] [ 7.44171723e-09 -8.93361898e-10 1.10970532e-09] [-2.94718452e-09 6.89139712e-09 1.10970532e-09] [-2.94718452e-09 -6.89139712e-09 -1.10970532e-09] [-4.49453271e-09 5.99803522e-09 -1.10970532e-09] [ 7.44171723e-09 8.93361898e-10 -1.10970532e-09] [-4.49453271e-09 -5.99803522e-09 1.10970532e-09] [ 7.44171723e-09 -8.93361898e-10 1.10970532e-09] [-2.94718452e-09 6.89139712e-09 1.10970532e-09] [-2.94718452e-09 -6.89139712e-09 -1.10970532e-09] [-4.49453271e-09 5.99803522e-09 -1.10970532e-09] [ 7.44171723e-09 8.93361898e-10 -1.10970532e-09] [ 4.49453271e-09 5.99803522e-09 -1.10970532e-09] [-7.44171723e-09 8.93361898e-10 -1.10970532e-09] [ 2.94718452e-09 -6.89139712e-09 -1.10970532e-09] [ 2.94718452e-09 6.89139712e-09 1.10970532e-09] [ 4.49453271e-09 -5.99803522e-09 1.10970532e-09] [-7.44171723e-09 -8.93361898e-10 1.10970532e-09] [ 4.49453271e-09 5.99803522e-09 -1.10970532e-09] [-7.44171723e-09 8.93361898e-10 -1.10970532e-09] [ 2.94718452e-09 -6.89139712e-09 -1.10970532e-09] [ 2.94718452e-09 6.89139712e-09 1.10970532e-09] [ 4.49453271e-09 -5.99803522e-09 1.10970532e-09] [-7.44171723e-09 -8.93361898e-10 1.10970532e-09] [ 4.49453271e-09 5.99803522e-09 -1.10970532e-09] [-7.44171723e-09 8.93361898e-10 -1.10970532e-09] [ 2.94718452e-09 -6.89139712e-09 -1.10970532e-09] [ 2.94718452e-09 6.89139712e-09 1.10970532e-09] [ 4.49453271e-09 -5.99803522e-09 1.10970532e-09] [-7.44171723e-09 -8.93361898e-10 1.10970532e-09] [-4.79995424e-09 -6.48874314e-10 3.96010565e-09] [ 2.96191876e-09 -3.83244515e-09 3.96010565e-09] [ 1.83803548e-09 4.48131946e-09 3.96010565e-09] [ 1.83803548e-09 -4.48131946e-09 -3.96010565e-09] [-4.79995424e-09 6.48874314e-10 -3.96010565e-09] [ 2.96191876e-09 3.83244515e-09 -3.96010565e-09] [-4.79995424e-09 -6.48874314e-10 3.96010565e-09] [ 2.96191876e-09 -3.83244515e-09 3.96010565e-09] [ 1.83803548e-09 4.48131946e-09 3.96010565e-09] [ 1.83803548e-09 -4.48131946e-09 -3.96010565e-09] [-4.79995424e-09 6.48874314e-10 -3.96010565e-09] [ 2.96191876e-09 3.83244515e-09 -3.96010565e-09] [-4.79995424e-09 -6.48874314e-10 3.96010565e-09] [ 2.96191876e-09 -3.83244515e-09 3.96010565e-09] [ 1.83803548e-09 4.48131946e-09 3.96010565e-09] [ 1.83803548e-09 -4.48131946e-09 -3.96010565e-09] [-4.79995424e-09 6.48874314e-10 -3.96010565e-09] [ 2.96191876e-09 3.83244515e-09 -3.96010565e-09] [ 4.79995424e-09 6.48874314e-10 -3.96010565e-09] [-2.96191876e-09 3.83244515e-09 -3.96010565e-09] [-1.83803548e-09 -4.48131946e-09 -3.96010565e-09] [-1.83803548e-09 4.48131946e-09 3.96010565e-09] [ 4.79995424e-09 -6.48874314e-10 3.96010565e-09] [-2.96191876e-09 -3.83244515e-09 3.96010565e-09] [ 4.79995424e-09 6.48874314e-10 -3.96010565e-09] [-2.96191876e-09 3.83244515e-09 -3.96010565e-09] [-1.83803548e-09 -4.48131946e-09 -3.96010565e-09] [-1.83803548e-09 4.48131946e-09 3.96010565e-09] [ 4.79995424e-09 -6.48874314e-10 3.96010565e-09] [-2.96191876e-09 -3.83244515e-09 3.96010565e-09] [ 4.79995424e-09 6.48874314e-10 -3.96010565e-09] [-2.96191876e-09 3.83244515e-09 -3.96010565e-09] [-1.83803548e-09 -4.48131946e-09 -3.96010565e-09] [-1.83803548e-09 4.48131946e-09 3.96010565e-09] [ 4.79995424e-09 -6.48874314e-10 3.96010565e-09] [-2.96191876e-09 -3.83244515e-09 3.96010565e-09] [ 7.68132473e-10 -1.87169339e-10 -4.45571403e-09] [-2.21972834e-10 7.58806905e-10 -4.45571403e-09] [-5.46159639e-10 -5.71637566e-10 -4.45571403e-09] [-5.46159639e-10 5.71637566e-10 4.45571403e-09] [ 7.68132473e-10 1.87169339e-10 4.45571403e-09] [-2.21972834e-10 -7.58806905e-10 4.45571403e-09] [ 7.68132473e-10 -1.87169339e-10 -4.45571403e-09] [-2.21972834e-10 7.58806905e-10 -4.45571403e-09] [-5.46159639e-10 -5.71637566e-10 -4.45571403e-09] [-5.46159639e-10 5.71637566e-10 4.45571403e-09] [ 7.68132473e-10 1.87169339e-10 4.45571403e-09] [-2.21972834e-10 -7.58806905e-10 4.45571403e-09] [ 7.68132473e-10 -1.87169339e-10 -4.45571403e-09] [-2.21972834e-10 7.58806905e-10 -4.45571403e-09] [-5.46159639e-10 -5.71637566e-10 -4.45571403e-09] [-5.46159639e-10 5.71637566e-10 4.45571403e-09] [ 7.68132473e-10 1.87169339e-10 4.45571403e-09] [-2.21972834e-10 -7.58806905e-10 4.45571403e-09] [-7.68132473e-10 1.87169339e-10 4.45571403e-09] [ 2.21972834e-10 -7.58806905e-10 4.45571403e-09] [ 5.46159639e-10 5.71637566e-10 4.45571403e-09] [ 5.46159639e-10 -5.71637566e-10 -4.45571403e-09] [-7.68132473e-10 -1.87169339e-10 -4.45571403e-09] [ 2.21972834e-10 7.58806905e-10 -4.45571403e-09] [-7.68132473e-10 1.87169339e-10 4.45571403e-09] [ 2.21972834e-10 -7.58806905e-10 4.45571403e-09] [ 5.46159639e-10 5.71637566e-10 4.45571403e-09] [ 5.46159639e-10 -5.71637566e-10 -4.45571403e-09] [-7.68132473e-10 -1.87169339e-10 -4.45571403e-09] [ 2.21972834e-10 7.58806905e-10 -4.45571403e-09] [-7.68132473e-10 1.87169339e-10 4.45571403e-09] [ 2.21972834e-10 -7.58806905e-10 4.45571403e-09] [ 5.46159639e-10 5.71637566e-10 4.45571403e-09] [ 5.46159639e-10 -5.71637566e-10 -4.45571403e-09] [-7.68132473e-10 -1.87169339e-10 -4.45571403e-09] [ 2.21972834e-10 7.58806905e-10 -4.45571403e-09] [-7.18684047e-10 1.63389008e-09 -3.38338365e-10] [-1.05564829e-09 -1.43934368e-09 -3.38338365e-10] [ 1.77433234e-09 -1.94546396e-10 -3.38338365e-10] [ 1.77433234e-09 1.94546396e-10 3.38338365e-10] [-7.18684047e-10 -1.63389008e-09 3.38338365e-10] [-1.05564829e-09 1.43934368e-09 3.38338365e-10] [-7.18684047e-10 1.63389008e-09 -3.38338365e-10] [-1.05564829e-09 -1.43934368e-09 -3.38338365e-10] [ 1.77433234e-09 -1.94546396e-10 -3.38338365e-10] [ 1.77433234e-09 1.94546396e-10 3.38338365e-10] [-7.18684047e-10 -1.63389008e-09 3.38338365e-10] [-1.05564829e-09 1.43934368e-09 3.38338365e-10] [-7.18684047e-10 1.63389008e-09 -3.38338365e-10] [-1.05564829e-09 -1.43934368e-09 -3.38338365e-10] [ 1.77433234e-09 -1.94546396e-10 -3.38338365e-10] [ 1.77433234e-09 1.94546396e-10 3.38338365e-10] [-7.18684047e-10 -1.63389008e-09 3.38338365e-10] [-1.05564829e-09 1.43934368e-09 3.38338365e-10] [ 7.18684047e-10 -1.63389008e-09 3.38338365e-10] [ 1.05564829e-09 1.43934368e-09 3.38338365e-10] [-1.77433234e-09 1.94546396e-10 3.38338365e-10] [-1.77433234e-09 -1.94546396e-10 -3.38338365e-10] [ 7.18684047e-10 1.63389008e-09 -3.38338365e-10] [ 1.05564829e-09 -1.43934368e-09 -3.38338365e-10] [ 7.18684047e-10 -1.63389008e-09 3.38338365e-10] [ 1.05564829e-09 1.43934368e-09 3.38338365e-10] [-1.77433234e-09 1.94546396e-10 3.38338365e-10] [-1.77433234e-09 -1.94546396e-10 -3.38338365e-10] [ 7.18684047e-10 1.63389008e-09 -3.38338365e-10] [ 1.05564829e-09 -1.43934368e-09 -3.38338365e-10] [ 7.18684047e-10 -1.63389008e-09 3.38338365e-10] [ 1.05564829e-09 1.43934368e-09 3.38338365e-10] [-1.77433234e-09 1.94546396e-10 3.38338365e-10] [-1.77433234e-09 -1.94546396e-10 -3.38338365e-10] [ 7.18684047e-10 1.63389008e-09 -3.38338365e-10] [ 1.05564829e-09 -1.43934368e-09 -3.38338365e-10]] stress = [ 2.57132271e-11 2.57132271e-11 9.25599271e-11 -5.94477308e-32 8.80647040e-45 -3.77515232e-27] energy per atom = -6.043520756041849 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0