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 16:11:02 1048.584356 282.685681 BFGS: 1 16:11:03 665.939343 78.041481 BFGS: 2 16:11:04 476.402726 83.552319 BFGS: 3 16:11:05 244.298028 72.838980 BFGS: 4 16:11:06 104.205756 65.532812 BFGS: 5 16:11:08 -15.534621 60.462163 BFGS: 6 16:11:09 -129.274183 56.449943 BFGS: 7 16:11:11 -222.097166 58.184302 BFGS: 8 16:11:12 -295.788460 45.537407 BFGS: 9 16:11:13 -361.606369 40.257507 BFGS: 10 16:11:14 -416.101905 36.661783 BFGS: 11 16:11:14 -465.194610 32.843196 BFGS: 12 16:11:15 -522.760530 38.069627 BFGS: 13 16:11:15 -563.743427 34.786014 BFGS: 14 16:11:16 -612.987554 29.543218 BFGS: 15 16:11:17 -658.879716 25.373980 BFGS: 16 16:11:17 -716.184443 39.779845 BFGS: 17 16:11:18 -751.092995 34.934503 BFGS: 18 16:11:20 -783.501548 24.834248 BFGS: 19 16:11:20 -817.500279 17.169097 BFGS: 20 16:11:21 -849.960121 16.370200 BFGS: 21 16:11:22 -876.777780 15.803093 BFGS: 22 16:11:23 -899.730939 15.008722 BFGS: 23 16:11:24 -919.981857 13.965786 BFGS: 24 16:11:25 -938.021750 12.706316 BFGS: 25 16:11:26 -954.024708 11.264746 BFGS: 26 16:11:26 -968.029816 9.661737 BFGS: 27 16:11:28 -980.011416 7.893341 BFGS: 28 16:11:29 -989.884574 5.904097 BFGS: 29 16:11:29 -997.455831 4.778382 BFGS: 30 16:11:30 -1002.292299 3.782616 BFGS: 31 16:11:31 -1004.098982 3.174312 BFGS: 32 16:11:32 -1005.826385 3.144284 BFGS: 33 16:11:33 -1008.667371 3.350146 BFGS: 34 16:11:34 -1010.610893 3.506191 BFGS: 35 16:11:35 -1012.043661 3.712506 BFGS: 36 16:11:35 -1013.156442 3.902232 BFGS: 37 16:11:37 -1014.055134 4.029976 BFGS: 38 16:11:38 -1014.805770 4.073161 BFGS: 39 16:11:39 -1015.459610 4.021083 BFGS: 40 16:11:40 -1016.061306 3.871656 BFGS: 41 16:11:40 -1016.646207 3.632430 BFGS: 42 16:11:41 -1017.283125 3.334840 BFGS: 43 16:11:42 -1018.124511 2.931550 BFGS: 44 16:11:43 -1019.268890 2.340607 BFGS: 45 16:11:43 -1020.398018 2.068146 BFGS: 46 16:11:44 -1021.429760 1.892082 BFGS: 47 16:11:45 -1022.303863 1.726299 BFGS: 48 16:11:46 -1023.005828 1.766592 BFGS: 49 16:11:46 -1023.557561 1.675533 BFGS: 50 16:11:48 -1023.988928 1.888366 BFGS: 51 16:11:49 -1024.327652 2.031530 BFGS: 52 16:11:49 -1024.614103 2.104172 BFGS: 53 16:11:50 -1025.505043 3.047020 BFGS: 54 16:11:50 -1029.322904 6.139203 BFGS: 55 16:11:51 -1033.646482 6.223397 BFGS: 56 16:11:51 -1037.318786 4.973363 BFGS: 57 16:11:51 -1041.128251 2.996305 BFGS: 58 16:11:52 -1042.941592 1.685980 BFGS: 59 16:11:53 -1043.485938 1.805556 BFGS: 60 16:11:53 -1044.408498 1.754168 BFGS: 61 16:11:54 -1045.273480 1.651583 BFGS: 62 16:11:54 -1046.093961 1.622699 BFGS: 63 16:11:55 -1046.880331 1.726240 BFGS: 64 16:11:56 -1047.639487 1.817348 BFGS: 65 16:11:57 -1048.375366 1.887108 BFGS: 66 16:11:57 -1049.089482 1.930100 BFGS: 67 16:11:59 -1049.781538 1.943834 BFGS: 68 16:12:00 -1050.450165 1.928400 BFGS: 69 16:12:00 -1051.093697 1.886021 BFGS: 70 16:12:02 -1051.710869 1.820515 BFGS: 71 16:12:02 -1052.301324 1.736784 BFGS: 72 16:12:03 -1052.865926 1.640305 BFGS: 73 16:12:04 -1053.406875 1.630493 BFGS: 74 16:12:05 -1053.927472 1.621541 BFGS: 75 16:12:05 -1054.431394 1.610978 BFGS: 76 16:12:06 -1054.922863 1.599885 BFGS: 77 16:12:07 -1055.407854 1.589133 BFGS: 78 16:12:08 -1055.894153 1.580071 BFGS: 79 16:12:08 -1056.392875 1.574800 BFGS: 80 16:12:09 -1056.920592 1.576506 BFGS: 81 16:12:10 -1057.503938 1.589808 BFGS: 82 16:12:11 -1058.195040 1.621069 BFGS: 83 16:12:12 -1059.104224 1.689171 BFGS: 84 16:12:12 -1059.881648 1.753313 BFGS: 85 16:12:13 -1060.632677 1.763299 BFGS: 86 16:12:14 -1060.925930 1.701286 BFGS: 87 16:12:14 -1061.024925 1.646882 BFGS: 88 16:12:15 -1061.080432 1.621985 BFGS: 89 16:12:17 -1061.135150 1.614928 BFGS: 90 16:12:18 -1061.175984 1.627310 BFGS: 91 16:12:19 -1061.223891 1.650482 BFGS: 92 16:12:20 -1061.269860 1.668559 BFGS: 93 16:12:21 -1061.358041 1.689240 BFGS: 94 16:12:22 -1061.469039 1.692760 BFGS: 95 16:12:23 -1061.615911 1.666668 BFGS: 96 16:12:23 -1061.747759 1.618367 BFGS: 97 16:12:24 -1061.870759 1.566892 BFGS: 98 16:12:26 -1061.957714 1.541188 BFGS: 99 16:12:28 -1062.040165 1.532978 BFGS: 100 16:12:29 -1062.127305 1.541344 BFGS: 101 16:12:31 -1062.186635 1.559159 BFGS: 102 16:12:32 -1062.232814 1.573634 BFGS: 103 16:12:33 -1062.272947 1.577807 BFGS: 104 16:12:34 -1062.307482 1.569821 BFGS: 105 16:12:34 -1062.334420 1.555122 BFGS: 106 16:12:35 -1062.361917 1.539188 BFGS: 107 16:12:35 -1062.389907 1.529307 BFGS: 108 16:12:36 -1062.418987 1.523692 BFGS: 109 16:12:36 -1062.449368 1.520274 BFGS: 110 16:12:37 -1062.480757 1.518102 BFGS: 111 16:12:37 -1062.512863 1.516717 BFGS: 112 16:12:38 -1062.545443 1.515873 BFGS: 113 16:12:38 -1062.578297 1.515421 BFGS: 114 16:12:39 -1062.611259 1.515264 BFGS: 115 16:12:39 -1062.644185 1.515335 BFGS: 116 16:12:40 -1062.676952 1.515586 BFGS: 117 16:12:40 -1062.709452 1.515979 BFGS: 118 16:12:41 -1062.741593 1.516487 BFGS: 119 16:12:42 -1062.773296 1.517086 BFGS: 120 16:12:43 -1062.804497 1.517762 BFGS: 121 16:12:44 -1062.835140 1.518499 BFGS: 122 16:12:44 -1062.865184 1.519289 BFGS: 123 16:12:45 -1062.894598 1.520124 BFGS: 124 16:12:45 -1062.923361 1.520999 BFGS: 125 16:12:46 -1062.951459 1.521910 BFGS: 126 16:12:47 -1062.978893 1.522853 BFGS: 127 16:12:47 -1063.005667 1.523827 BFGS: 128 16:12:48 -1063.031796 1.524830 BFGS: 129 16:12:49 -1063.057301 1.525862 BFGS: 130 16:12:49 -1063.082208 1.526920 BFGS: 131 16:12:50 -1063.106550 1.528002 BFGS: 132 16:12:50 -1063.130360 1.529107 BFGS: 133 16:12:51 -1063.153676 1.530228 BFGS: 134 16:12:52 -1063.176532 1.531360 BFGS: 135 16:12:52 -1063.198963 1.532493 BFGS: 136 16:12:53 -1063.220996 1.533614 BFGS: 137 16:12:55 -1063.242650 1.534706 BFGS: 138 16:12:57 -1063.263934 1.535753 BFGS: 139 16:12:58 -1063.284856 1.536748 BFGS: 140 16:12:58 -1063.305422 1.537692 BFGS: 141 16:12:59 -1063.325642 1.538589 BFGS: 142 16:13:00 -1063.345525 1.539443 BFGS: 143 16:13:00 -1063.365078 1.540255 BFGS: 144 16:13:01 -1063.384307 1.541030 BFGS: 145 16:13:01 -1063.403220 1.541770 BFGS: 146 16:13:02 -1063.421823 1.542475 BFGS: 147 16:13:02 -1063.440122 1.543149 BFGS: 148 16:13:03 -1063.458122 1.543792 BFGS: 149 16:13:04 -1063.475830 1.544405 BFGS: 150 16:13:05 -1063.493252 1.544991 BFGS: 151 16:13:07 -1063.510392 1.545548 BFGS: 152 16:13:08 -1063.527256 1.546079 BFGS: 153 16:13:08 -1063.543851 1.546583 BFGS: 154 16:13:09 -1063.560180 1.547061 BFGS: 155 16:13:10 -1063.576251 1.547515 BFGS: 156 16:13:11 -1063.592069 1.547943 BFGS: 157 16:13:12 -1063.607638 1.548347 BFGS: 158 16:13:12 -1063.622964 1.548726 BFGS: 159 16:13:13 -1063.638053 1.549082 BFGS: 160 16:13:13 -1063.652910 1.549413 BFGS: 161 16:13:13 -1063.667540 1.549722 BFGS: 162 16:13:14 -1063.681949 1.550007 BFGS: 163 16:13:15 -1063.696140 1.550268 BFGS: 164 16:13:15 -1063.710120 1.550507 BFGS: 165 16:13:16 -1063.723893 1.550722 BFGS: 166 16:13:17 -1063.737464 1.550915 BFGS: 167 16:13:17 -1063.750838 1.551085 BFGS: 168 16:13:18 -1063.764018 1.551233 BFGS: 169 16:13:19 -1063.777010 1.551358 BFGS: 170 16:13:20 -1063.789818 1.551460 BFGS: 171 16:13:20 -1063.802445 1.551541 BFGS: 172 16:13:21 -1063.814896 1.551599 BFGS: 173 16:13:21 -1063.827175 1.551635 BFGS: 174 16:13:22 -1063.839284 1.551648 BFGS: 175 16:13:23 -1063.851229 1.551640 BFGS: 176 16:13:23 -1063.863012 1.551610 BFGS: 177 16:13:24 -1063.874635 1.551558 BFGS: 178 16:13:24 -1063.886104 1.551485 BFGS: 179 16:13:25 -1063.897419 1.551389 BFGS: 180 16:13:26 -1063.908585 1.551272 BFGS: 181 16:13:26 -1063.919603 1.551133 BFGS: 182 16:13:27 -1063.930477 1.550973 BFGS: 183 16:13:28 -1063.941208 1.550792 BFGS: 184 16:13:28 -1063.951798 1.550588 BFGS: 185 16:13:29 -1063.962251 1.550364 BFGS: 186 16:13:29 -1063.972567 1.550118 BFGS: 187 16:13:30 -1063.982749 1.549851 BFGS: 188 16:13:31 -1063.992799 1.549563 BFGS: 189 16:13:32 -1064.002717 1.549254 BFGS: 190 16:13:33 -1064.012506 1.548924 BFGS: 191 16:13:33 -1064.022166 1.548573 BFGS: 192 16:13:34 -1064.031700 1.548201 BFGS: 193 16:13:34 -1064.041108 1.547808 BFGS: 194 16:13:35 -1064.050391 1.547395 BFGS: 195 16:13:36 -1064.059551 1.546961 BFGS: 196 16:13:37 -1064.068589 1.546507 BFGS: 197 16:13:37 -1064.077505 1.546032 BFGS: 198 16:13:38 -1064.086300 1.545537 BFGS: 199 16:13:39 -1064.094976 1.545022 BFGS: 200 16:13:40 -1064.103532 1.544488 BFGS: 201 16:13:42 -1064.111971 1.543934 BFGS: 202 16:13:42 -1064.120292 1.543361 BFGS: 203 16:13:43 -1064.128497 1.542769 BFGS: 204 16:13:43 -1064.136586 1.542159 BFGS: 205 16:13:44 -1064.144560 1.541530 BFGS: 206 16:13:44 -1064.152421 1.540884 BFGS: 207 16:13:45 -1064.160170 1.540221 BFGS: 208 16:13:45 -1064.167808 1.539541 BFGS: 209 16:13:46 -1064.175336 1.538845 BFGS: 210 16:13:47 -1064.182756 1.538135 BFGS: 211 16:13:47 -1064.190070 1.537410 BFGS: 212 16:13:49 -1064.197281 1.536672 BFGS: 213 16:13:49 -1064.204392 1.535922 BFGS: 214 16:13:49 -1064.211407 1.535161 BFGS: 215 16:13:50 -1064.218330 1.534390 BFGS: 216 16:13:50 -1064.225167 1.533610 BFGS: 217 16:13:50 -1064.231926 1.532822 BFGS: 218 16:13:51 -1064.238616 1.532027 BFGS: 219 16:13:51 -1064.245252 1.531223 BFGS: 220 16:13:52 -1064.251849 1.530409 BFGS: 221 16:13:52 -1064.258432 1.529580 BFGS: 222 16:13:52 -1064.265029 1.528728 BFGS: 223 16:13:53 -1064.271678 1.527836 BFGS: 224 16:13:53 -1064.278419 1.526876 BFGS: 225 16:13:54 -1064.285249 1.525778 BFGS: 226 16:13:54 -1064.292495 1.524633 BFGS: 227 16:13:54 -1064.300635 1.523391 BFGS: 228 16:13:55 -1064.310452 1.522025 BFGS: 229 16:13:55 -1064.323374 1.520400 BFGS: 230 16:13:55 -1064.342431 1.518217 BFGS: 231 16:13:56 -1064.375508 1.514669 BFGS: 232 16:13:57 -1064.449645 1.507277 BFGS: 233 16:13:58 -1064.693387 1.487217 BFGS: 234 16:13:58 -1065.760128 2.096288 BFGS: 235 16:13:59 -1068.006215 1.836586 BFGS: 236 16:13:59 -1070.088706 1.712469 BFGS: 237 16:14:00 -1071.271407 2.215071 BFGS: 238 16:14:00 -1071.616217 2.318171 BFGS: 239 16:14:01 -1071.832844 2.216642 BFGS: 240 16:14:01 -1072.270154 1.891208 BFGS: 241 16:14:02 -1072.520382 1.681976 BFGS: 242 16:14:03 -1072.723387 1.587941 BFGS: 243 16:14:04 -1072.893992 1.620351 BFGS: 244 16:14:05 -1073.035655 1.630492 BFGS: 245 16:14:06 -1073.150627 1.625559 BFGS: 246 16:14:07 -1073.243107 1.609974 BFGS: 247 16:14:07 -1073.318959 1.587516 BFGS: 248 16:14:08 -1073.385115 1.561021 BFGS: 249 16:14:09 -1073.448091 1.532563 BFGS: 250 16:14:09 -1073.512587 1.503074 BFGS: 251 16:14:10 -1073.581026 1.472879 BFGS: 252 16:14:12 -1073.654128 1.442024 BFGS: 253 16:14:13 -1073.731695 1.410480 BFGS: 254 16:14:14 -1073.813132 1.378176 BFGS: 255 16:14:15 -1073.897723 1.345033 BFGS: 256 16:14:15 -1073.984750 1.310971 BFGS: 257 16:14:16 -1074.073535 1.275925 BFGS: 258 16:14:17 -1074.163456 1.250877 BFGS: 259 16:14:18 -1074.253950 1.245586 BFGS: 260 16:14:19 -1074.344510 1.240440 BFGS: 261 16:14:20 -1074.434680 1.235435 BFGS: 262 16:14:21 -1074.524057 1.230567 BFGS: 263 16:14:22 -1074.612287 1.225828 BFGS: 264 16:14:23 -1074.699064 1.221210 BFGS: 265 16:14:23 -1074.784129 1.216703 BFGS: 266 16:14:24 -1074.867269 1.212299 BFGS: 267 16:14:25 -1074.948310 1.207992 BFGS: 268 16:14:26 -1075.027114 1.203793 BFGS: 269 16:14:27 -1075.103576 1.199724 BFGS: 270 16:14:27 -1075.177621 1.195810 BFGS: 271 16:14:28 -1075.249199 1.192077 BFGS: 272 16:14:29 -1075.318278 1.188543 BFGS: 273 16:14:30 -1075.384838 1.185227 BFGS: 274 16:14:30 -1075.448867 1.182141 BFGS: 275 16:14:31 -1075.510356 1.179295 BFGS: 276 16:14:32 -1075.569302 1.176697 BFGS: 277 16:14:33 -1075.625704 1.174352 BFGS: 278 16:14:34 -1075.679563 1.172264 BFGS: 279 16:14:34 -1075.730887 1.170438 BFGS: 280 16:14:35 -1075.779687 1.168878 BFGS: 281 16:14:36 -1075.825989 1.167589 BFGS: 282 16:14:37 -1075.869838 1.166576 BFGS: 283 16:14:38 -1075.911311 1.165845 BFGS: 284 16:14:39 -1075.950532 1.165399 BFGS: 285 16:14:39 -1075.987702 1.165243 BFGS: 286 16:14:40 -1076.023130 1.165375 BFGS: 287 16:14:41 -1076.057291 1.165789 BFGS: 288 16:14:42 -1076.090900 1.166467 BFGS: 289 16:14:42 -1076.125050 1.167371 BFGS: 290 16:14:43 -1076.161491 1.168410 BFGS: 291 16:14:44 -1076.203435 1.169330 BFGS: 292 16:14:45 -1076.250571 1.169025 BFGS: 293 16:14:46 -1076.286033 1.166793 BFGS: 294 16:14:47 -1076.318128 1.162739 BFGS: 295 16:14:48 -1076.331724 1.158704 BFGS: 296 16:14:49 -1076.337869 1.155419 BFGS: 297 16:14:49 -1076.345566 1.149457 BFGS: 298 16:14:49 -1076.352024 1.143305 BFGS: 299 16:14:50 -1076.356800 1.138732 BFGS: 300 16:14:51 -1076.359458 1.136904 BFGS: 301 16:14:52 -1076.360943 1.135984 BFGS: 302 16:14:53 -1076.361595 1.135700 BFGS: 303 16:14:54 -1076.361995 1.135665 BFGS: 304 16:14:54 -1076.362070 1.135839 BFGS: 305 16:14:55 -1076.362144 1.136341 BFGS: 306 16:14:56 -1076.362178 1.136671 BFGS: 307 16:14:56 -1076.362221 1.137176 BFGS: 308 16:14:57 -1076.362258 1.137602 BFGS: 309 16:14:57 -1076.362285 1.137860 BFGS: 310 16:14:58 -1076.362299 1.137930 BFGS: 311 16:14:58 -1076.362310 1.138039 BFGS: 312 16:14:58 -1076.362318 1.138194 BFGS: 313 16:14:59 -1076.362324 1.138436 BFGS: 314 16:15:00 -1076.362328 1.138590 BFGS: 315 16:15:01 -1076.362329 1.138703 BFGS: 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-1086.402007 0.517037 BFGS: 706 16:18:23 -1086.439167 0.510771 BFGS: 707 16:18:24 -1086.475883 0.504430 BFGS: 708 16:18:24 -1086.512142 0.498019 BFGS: 709 16:18:25 -1086.547938 0.491543 BFGS: 710 16:18:25 -1086.583261 0.485007 BFGS: 711 16:18:26 -1086.618104 0.478415 BFGS: 712 16:18:26 -1086.652460 0.471772 BFGS: 713 16:18:27 -1086.686322 0.465080 BFGS: 714 16:18:27 -1086.719686 0.458343 BFGS: 715 16:18:27 -1086.752545 0.451566 BFGS: 716 16:18:28 -1086.784896 0.444749 BFGS: 717 16:18:28 -1086.816735 0.437897 BFGS: 718 16:18:28 -1086.848057 0.431013 BFGS: 719 16:18:29 -1086.878859 0.424098 BFGS: 720 16:18:29 -1086.909129 0.417157 BFGS: 721 16:18:29 -1086.938854 0.410193 BFGS: 722 16:18:29 -1086.968016 0.403212 BFGS: 723 16:18:30 -1086.996599 0.396219 BFGS: 724 16:18:30 -1087.024588 0.389220 BFGS: 725 16:18:30 -1087.051965 0.382221 BFGS: 726 16:18:30 -1087.078715 0.375231 BFGS: 727 16:18:30 -1087.104817 0.368256 BFGS: 728 16:18:30 -1087.130254 0.361309 BFGS: 729 16:18:30 -1087.155002 0.354398 BFGS: 730 16:18:30 -1087.179038 0.347536 BFGS: 731 16:18:31 -1087.202331 0.340737 BFGS: 732 16:18:31 -1087.224848 0.334017 BFGS: 733 16:18:31 -1087.246548 0.327395 BFGS: 734 16:18:31 -1087.267379 0.320891 BFGS: 735 16:18:31 -1087.287281 0.314531 BFGS: 736 16:18:31 -1087.306185 0.308339 BFGS: 737 16:18:32 -1087.324027 0.302340 BFGS: 738 16:18:32 -1087.340804 0.296544 BFGS: 739 16:18:32 -1087.356828 0.290908 BFGS: 740 16:18:32 -1087.373063 0.281145 BFGS: 741 16:18:32 -1087.391740 0.264548 BFGS: 742 16:18:32 -1087.415496 0.238726 BFGS: 743 16:18:32 -1087.436734 0.217574 BFGS: 744 16:18:33 -1087.457530 0.190532 BFGS: 745 16:18:33 -1087.475524 0.171878 BFGS: 746 16:18:33 -1087.491095 0.162943 BFGS: 747 16:18:33 -1087.506273 0.158669 BFGS: 748 16:18:33 -1087.521990 0.154363 BFGS: 749 16:18:33 -1087.538072 0.150205 BFGS: 750 16:18:34 -1087.554172 0.146160 BFGS: 751 16:18:34 -1087.570015 0.142175 BFGS: 752 16:18:34 -1087.585525 0.138180 BFGS: 753 16:18:34 -1087.600657 0.134163 BFGS: 754 16:18:34 -1087.615409 0.130105 BFGS: 755 16:18:35 -1087.629760 0.126011 BFGS: 756 16:18:35 -1087.643707 0.121873 BFGS: 757 16:18:35 -1087.657232 0.117697 BFGS: 758 16:18:35 -1087.670330 0.113479 BFGS: 759 16:18:35 -1087.682988 0.109222 BFGS: 760 16:18:35 -1087.695200 0.104924 BFGS: 761 16:18:36 -1087.706952 0.100588 BFGS: 762 16:18:36 -1087.718240 0.096723 BFGS: 763 16:18:36 -1087.729051 0.093259 BFGS: 764 16:18:36 -1087.739379 0.089708 BFGS: 765 16:18:36 -1087.749216 0.086067 BFGS: 766 16:18:36 -1087.758552 0.082333 BFGS: 767 16:18:36 -1087.767381 0.078506 BFGS: 768 16:18:37 -1087.775694 0.074582 BFGS: 769 16:18:37 -1087.783484 0.070559 BFGS: 770 16:18:37 -1087.790744 0.066434 BFGS: 771 16:18:37 -1087.797466 0.062204 BFGS: 772 16:18:37 -1087.803643 0.057865 BFGS: 773 16:18:38 -1087.809267 0.053411 BFGS: 774 16:18:38 -1087.814332 0.048837 BFGS: 775 16:18:39 -1087.818830 0.044134 BFGS: 776 16:18:40 -1087.822752 0.039293 BFGS: 777 16:18:40 -1087.826092 0.034299 BFGS: 778 16:18:41 -1087.828841 0.029131 BFGS: 779 16:18:41 -1087.830988 0.023757 BFGS: 780 16:18:42 -1087.832524 0.018125 BFGS: 781 16:18:42 -1087.833433 0.012121 BFGS: 782 16:18:43 -1087.833696 0.006302 BFGS: 783 16:18:43 -1087.833702 0.005660 BFGS: 784 16:18:43 -1087.833736 0.000664 BFGS: 785 16:18:43 -1087.833736 0.000623 BFGS: 786 16:18:43 -1087.833736 0.000478 BFGS: 787 16:18:43 -1087.833736 0.000289 BFGS: 788 16:18:44 -1087.833736 0.000110 BFGS: 789 16:18:44 -1087.833736 0.000036 BFGS: 790 16:18:44 -1087.833736 0.000013 BFGS: 791 16:18:44 -1087.833736 0.000002 BFGS: 792 16:18:44 -1087.833736 0.000001 BFGS: 793 16:18:44 -1087.833736 0.000000 BFGS: 794 16:18:44 -1087.833736 0.000000 BFGS: 795 16:18:44 -1087.833736 0.000000 BFGS: 796 16:18:45 -1087.833736 0.000000 BFGS: 797 16:18:45 -1087.833736 0.000000 Minimization converged after 797 steps. Maximum force component: 5.8953809130369586e-09 eV/Angstrom Maximum stress component: 2.5786065334897576e-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] [2.81706665e-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 2.81706665e-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] [2.81706665e-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 2.81706665e-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([[8.51980562504951, 3.418682796266161e-17, -3.9783656238181486e-35], [-4.259902812524755, 7.378368106598575, -8.108384139880638e-35], [-4.0624415618799593e-35, -8.925509637438262e-35, 25.57833634546304]]) forces = [[-5.10554964e-09 2.94769046e-09 4.42455403e-10] [ 2.93188461e-25 -5.89538091e-09 4.42455403e-10] [ 5.10554964e-09 2.94769046e-09 4.42455403e-10] [ 5.10554964e-09 -2.94769046e-09 -4.42455403e-10] [-5.10554964e-09 -2.94769046e-09 -4.42455403e-10] [-7.06778767e-25 5.89538091e-09 -4.42455403e-10] [-5.10554964e-09 2.94769046e-09 4.42455403e-10] [ 7.06778767e-25 -5.89538091e-09 4.42455403e-10] [ 5.10554964e-09 2.94769046e-09 4.42455403e-10] [ 5.10554964e-09 -2.94769046e-09 -4.42455403e-10] [-5.10554964e-09 -2.94769046e-09 -4.42455403e-10] [ 1.00132910e-24 5.89538091e-09 -4.42455403e-10] [-5.10554964e-09 2.94769046e-09 4.42455403e-10] [-1.00132910e-24 -5.89538091e-09 4.42455403e-10] [ 5.10554964e-09 2.94769046e-09 4.42455403e-10] [ 5.10554964e-09 -2.94769046e-09 -4.42455403e-10] [-5.10554964e-09 -2.94769046e-09 -4.42455403e-10] [ 5.87738794e-25 5.89538091e-09 -4.42455403e-10] [ 1.88210731e-10 -1.08663516e-10 -1.89655055e-09] [ 4.30972189e-26 2.17327032e-10 -1.89655055e-09] [-1.88210731e-10 -1.08663516e-10 -1.89655055e-09] [-1.88210731e-10 1.08663516e-10 1.89655055e-09] [ 1.88210731e-10 1.08663516e-10 1.89655055e-09] [-1.72478247e-26 -2.17327032e-10 1.89655055e-09] [ 1.88210731e-10 -1.08663516e-10 -1.89655055e-09] [-8.60156943e-27 2.17327032e-10 -1.89655055e-09] [-1.88210731e-10 -1.08663516e-10 -1.89655055e-09] [-1.88210731e-10 1.08663516e-10 1.89655055e-09] [ 1.88210731e-10 1.08663516e-10 1.89655055e-09] [-4.47768014e-26 -2.17327032e-10 1.89655055e-09] [ 1.88210731e-10 -1.08663516e-10 -1.89655055e-09] [ 2.06069898e-26 2.17327032e-10 -1.89655055e-09] [-1.88210731e-10 -1.08663516e-10 -1.89655055e-09] [-1.88210731e-10 1.08663516e-10 1.89655055e-09] [ 1.88210731e-10 1.08663516e-10 1.89655055e-09] [-1.89274073e-26 -2.17327032e-10 1.89655055e-09] [ 3.44804183e-10 8.38014240e-10 -7.77240391e-10] [-8.98143712e-10 -1.20397939e-10 -7.77240391e-10] [ 5.53339530e-10 -7.17616302e-10 -7.77240391e-10] [ 5.53339530e-10 7.17616302e-10 7.77240391e-10] [ 3.44804183e-10 -8.38014240e-10 7.77240391e-10] [-8.98143712e-10 1.20397939e-10 7.77240391e-10] [ 3.44804183e-10 8.38014240e-10 -7.77240391e-10] [-8.98143712e-10 -1.20397939e-10 -7.77240391e-10] [ 5.53339530e-10 -7.17616302e-10 -7.77240391e-10] [ 5.53339530e-10 7.17616302e-10 7.77240391e-10] [ 3.44804183e-10 -8.38014240e-10 7.77240391e-10] [-8.98143712e-10 1.20397939e-10 7.77240391e-10] [ 3.44804183e-10 8.38014240e-10 -7.77240391e-10] [-8.98143712e-10 -1.20397939e-10 -7.77240391e-10] [ 5.53339530e-10 -7.17616302e-10 -7.77240391e-10] [ 5.53339530e-10 7.17616302e-10 7.77240391e-10] [ 3.44804183e-10 -8.38014240e-10 7.77240391e-10] [-8.98143712e-10 1.20397939e-10 7.77240391e-10] [-3.44804183e-10 -8.38014240e-10 7.77240391e-10] [ 8.98143712e-10 1.20397939e-10 7.77240391e-10] [-5.53339530e-10 7.17616302e-10 7.77240391e-10] [-5.53339530e-10 -7.17616302e-10 -7.77240391e-10] [-3.44804183e-10 8.38014240e-10 -7.77240391e-10] [ 8.98143712e-10 -1.20397939e-10 -7.77240391e-10] [-3.44804183e-10 -8.38014240e-10 7.77240391e-10] [ 8.98143712e-10 1.20397939e-10 7.77240391e-10] [-5.53339530e-10 7.17616302e-10 7.77240391e-10] [-5.53339530e-10 -7.17616302e-10 -7.77240391e-10] [-3.44804183e-10 8.38014240e-10 -7.77240391e-10] [ 8.98143712e-10 -1.20397939e-10 -7.77240391e-10] [-3.44804183e-10 -8.38014240e-10 7.77240391e-10] [ 8.98143712e-10 1.20397939e-10 7.77240391e-10] [-5.53339530e-10 7.17616302e-10 7.77240391e-10] [-5.53339530e-10 -7.17616302e-10 -7.77240391e-10] [-3.44804183e-10 8.38014240e-10 -7.77240391e-10] [ 8.98143712e-10 -1.20397939e-10 -7.77240391e-10] [ 4.92354761e-10 -9.79434287e-10 -1.04459444e-09] [ 6.02037594e-10 9.16108875e-10 -1.04459444e-09] [-1.09439235e-09 6.33254129e-11 -1.04459444e-09] [-1.09439235e-09 -6.33254129e-11 1.04459444e-09] [ 4.92354761e-10 9.79434287e-10 1.04459444e-09] [ 6.02037594e-10 -9.16108875e-10 1.04459444e-09] [ 4.92354761e-10 -9.79434287e-10 -1.04459444e-09] [ 6.02037594e-10 9.16108875e-10 -1.04459444e-09] [-1.09439235e-09 6.33254129e-11 -1.04459444e-09] [-1.09439235e-09 -6.33254129e-11 1.04459444e-09] [ 4.92354761e-10 9.79434287e-10 1.04459444e-09] [ 6.02037594e-10 -9.16108875e-10 1.04459444e-09] [ 4.92354761e-10 -9.79434287e-10 -1.04459444e-09] [ 6.02037594e-10 9.16108875e-10 -1.04459444e-09] [-1.09439235e-09 6.33254129e-11 -1.04459444e-09] [-1.09439235e-09 -6.33254129e-11 1.04459444e-09] [ 4.92354761e-10 9.79434287e-10 1.04459444e-09] [ 6.02037594e-10 -9.16108875e-10 1.04459444e-09] [-4.92354761e-10 9.79434287e-10 1.04459444e-09] [-6.02037594e-10 -9.16108875e-10 1.04459444e-09] [ 1.09439235e-09 -6.33254129e-11 1.04459444e-09] [ 1.09439235e-09 6.33254129e-11 -1.04459444e-09] [-4.92354761e-10 -9.79434287e-10 -1.04459444e-09] [-6.02037594e-10 9.16108875e-10 -1.04459444e-09] [-4.92354761e-10 9.79434287e-10 1.04459444e-09] [-6.02037594e-10 -9.16108875e-10 1.04459444e-09] [ 1.09439235e-09 -6.33254129e-11 1.04459444e-09] [ 1.09439235e-09 6.33254129e-11 -1.04459444e-09] [-4.92354761e-10 -9.79434287e-10 -1.04459444e-09] [-6.02037594e-10 9.16108875e-10 -1.04459444e-09] [-4.92354761e-10 9.79434287e-10 1.04459444e-09] [-6.02037594e-10 -9.16108875e-10 1.04459444e-09] [ 1.09439235e-09 -6.33254129e-11 1.04459444e-09] [ 1.09439235e-09 6.33254129e-11 -1.04459444e-09] [-4.92354761e-10 -9.79434287e-10 -1.04459444e-09] [-6.02037594e-10 9.16108875e-10 -1.04459444e-09] [-8.09006041e-11 -4.13019620e-10 6.71114245e-10] [ 3.98135785e-10 1.36447831e-10 6.71114245e-10] [-3.17235181e-10 2.76571788e-10 6.71114245e-10] [-3.17235181e-10 -2.76571788e-10 -6.71114245e-10] [-8.09006041e-11 4.13019620e-10 -6.71114245e-10] [ 3.98135785e-10 -1.36447831e-10 -6.71114245e-10] [-8.09006041e-11 -4.13019620e-10 6.71114245e-10] [ 3.98135785e-10 1.36447831e-10 6.71114245e-10] [-3.17235181e-10 2.76571788e-10 6.71114245e-10] [-3.17235181e-10 -2.76571788e-10 -6.71114245e-10] [-8.09006041e-11 4.13019620e-10 -6.71114245e-10] [ 3.98135785e-10 -1.36447831e-10 -6.71114245e-10] [-8.09006041e-11 -4.13019620e-10 6.71114245e-10] [ 3.98135785e-10 1.36447831e-10 6.71114245e-10] [-3.17235181e-10 2.76571788e-10 6.71114245e-10] [-3.17235181e-10 -2.76571788e-10 -6.71114245e-10] [-8.09006041e-11 4.13019620e-10 -6.71114245e-10] [ 3.98135785e-10 -1.36447831e-10 -6.71114245e-10] [ 8.09006041e-11 4.13019620e-10 -6.71114245e-10] [-3.98135785e-10 -1.36447831e-10 -6.71114245e-10] [ 3.17235181e-10 -2.76571788e-10 -6.71114245e-10] [ 3.17235181e-10 2.76571788e-10 6.71114245e-10] [ 8.09006041e-11 -4.13019620e-10 6.71114245e-10] [-3.98135785e-10 1.36447831e-10 6.71114245e-10] [ 8.09006041e-11 4.13019620e-10 -6.71114245e-10] [-3.98135785e-10 -1.36447831e-10 -6.71114245e-10] [ 3.17235181e-10 -2.76571788e-10 -6.71114245e-10] [ 3.17235181e-10 2.76571788e-10 6.71114245e-10] [ 8.09006041e-11 -4.13019620e-10 6.71114245e-10] [-3.98135785e-10 1.36447831e-10 6.71114245e-10] [ 8.09006041e-11 4.13019620e-10 -6.71114245e-10] [-3.98135785e-10 -1.36447831e-10 -6.71114245e-10] [ 3.17235181e-10 -2.76571788e-10 -6.71114245e-10] [ 3.17235181e-10 2.76571788e-10 6.71114245e-10] [ 8.09006041e-11 -4.13019620e-10 6.71114245e-10] [-3.98135785e-10 1.36447831e-10 6.71114245e-10] [-2.39280519e-10 -6.09553013e-10 2.65430907e-11] [ 6.47528654e-10 9.75534988e-11 2.65430907e-11] [-4.08248135e-10 5.11999515e-10 2.65430907e-11] [-4.08248135e-10 -5.11999515e-10 -2.65430907e-11] [-2.39280519e-10 6.09553013e-10 -2.65430907e-11] [ 6.47528654e-10 -9.75534988e-11 -2.65430907e-11] [-2.39280519e-10 -6.09553013e-10 2.65430907e-11] [ 6.47528654e-10 9.75534988e-11 2.65430907e-11] [-4.08248135e-10 5.11999515e-10 2.65430907e-11] [-4.08248135e-10 -5.11999515e-10 -2.65430907e-11] [-2.39280519e-10 6.09553013e-10 -2.65430907e-11] [ 6.47528654e-10 -9.75534988e-11 -2.65430907e-11] [-2.39280519e-10 -6.09553013e-10 2.65430907e-11] [ 6.47528654e-10 9.75534988e-11 2.65430907e-11] [-4.08248135e-10 5.11999515e-10 2.65430907e-11] [-4.08248135e-10 -5.11999515e-10 -2.65430907e-11] [-2.39280519e-10 6.09553013e-10 -2.65430907e-11] [ 6.47528654e-10 -9.75534988e-11 -2.65430907e-11] [ 2.39280519e-10 6.09553013e-10 -2.65430907e-11] [-6.47528654e-10 -9.75534988e-11 -2.65430907e-11] [ 4.08248135e-10 -5.11999515e-10 -2.65430907e-11] [ 4.08248135e-10 5.11999515e-10 2.65430907e-11] [ 2.39280519e-10 -6.09553013e-10 2.65430907e-11] [-6.47528654e-10 9.75534988e-11 2.65430907e-11] [ 2.39280519e-10 6.09553013e-10 -2.65430907e-11] [-6.47528654e-10 -9.75534988e-11 -2.65430907e-11] [ 4.08248135e-10 -5.11999515e-10 -2.65430907e-11] [ 4.08248135e-10 5.11999515e-10 2.65430907e-11] [ 2.39280519e-10 -6.09553013e-10 2.65430907e-11] [-6.47528654e-10 9.75534988e-11 2.65430907e-11] [ 2.39280519e-10 6.09553013e-10 -2.65430907e-11] [-6.47528654e-10 -9.75534988e-11 -2.65430907e-11] [ 4.08248135e-10 -5.11999515e-10 -2.65430907e-11] [ 4.08248135e-10 5.11999515e-10 2.65430907e-11] [ 2.39280519e-10 -6.09553013e-10 2.65430907e-11] [-6.47528654e-10 9.75534988e-11 2.65430907e-11]] stress = [ 2.03393441e-11 2.03393441e-11 -2.57860653e-11 8.91715962e-32 1.54449735e-31 2.11176270e-27] energy per atom = -6.043520756041845 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0