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_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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 12:08:27 -628.047320 24.931659 BFGS: 1 12:08:28 -755.302891 17.062761 BFGS: 2 12:08:29 -809.173372 13.215335 BFGS: 3 12:08:29 -841.315685 8.402924 BFGS: 4 12:08:30 -858.910300 5.033555 BFGS: 5 12:08:31 -870.980715 5.124104 BFGS: 6 12:08:31 -879.516461 5.359605 BFGS: 7 12:08:32 -886.897913 4.862328 BFGS: 8 12:08:33 -892.583003 4.746634 BFGS: 9 12:08:33 -897.449480 4.364265 BFGS: 10 12:08:34 -901.617480 4.124556 BFGS: 11 12:08:35 -905.311013 3.723907 BFGS: 12 12:08:35 -908.618513 3.537793 BFGS: 13 12:08:36 -911.669712 3.191025 BFGS: 14 12:08:37 -914.438772 2.943032 BFGS: 15 12:08:37 -916.994256 2.628321 BFGS: 16 12:08:38 -919.332278 2.379734 BFGS: 17 12:08:39 -921.474660 2.141094 BFGS: 18 12:08:39 -923.420404 2.042444 BFGS: 19 12:08:40 -925.171976 1.928216 BFGS: 20 12:08:40 -926.727244 1.788707 BFGS: 21 12:08:41 -928.098886 1.638935 BFGS: 22 12:08:42 -929.298422 1.477041 BFGS: 23 12:08:42 -930.337106 1.303816 BFGS: 24 12:08:43 -931.230853 1.137408 BFGS: 25 12:08:43 -931.995638 0.977343 BFGS: 26 12:08:44 -932.647601 0.896009 BFGS: 27 12:08:45 -933.200421 0.839792 BFGS: 28 12:08:45 -933.668458 0.788430 BFGS: 29 12:08:46 -934.065082 0.741627 BFGS: 30 12:08:46 -934.403374 0.699022 BFGS: 31 12:08:47 -934.695244 0.660543 BFGS: 32 12:08:48 -934.951501 0.626083 BFGS: 33 12:08:48 -935.181432 0.595628 BFGS: 34 12:08:49 -935.392778 0.569120 BFGS: 35 12:08:50 -935.591591 0.546496 BFGS: 36 12:08:50 -935.782318 0.527646 BFGS: 37 12:08:51 -935.967901 0.512432 BFGS: 38 12:08:52 -936.150020 0.500684 BFGS: 39 12:08:52 -936.329344 0.521950 BFGS: 40 12:08:53 -936.505799 0.539511 BFGS: 41 12:08:54 -936.678802 0.546898 BFGS: 42 12:08:55 -936.847470 0.544642 BFGS: 43 12:08:55 -937.010770 0.533778 BFGS: 44 12:08:56 -937.167660 0.515713 BFGS: 45 12:08:57 -937.317191 0.499581 BFGS: 46 12:08:57 -937.458593 0.508329 BFGS: 47 12:08:58 -937.591338 0.518351 BFGS: 48 12:08:59 -937.715186 0.529150 BFGS: 49 12:09:01 -937.830197 0.540140 BFGS: 50 12:09:02 -937.936713 0.550648 BFGS: 51 12:09:02 -938.035306 0.559955 BFGS: 52 12:09:03 -938.126687 0.567356 BFGS: 53 12:09:04 -938.211605 0.572254 BFGS: 54 12:09:05 -938.287856 0.597882 BFGS: 55 12:09:06 -938.362326 0.611213 BFGS: 56 12:09:07 -938.435716 0.606334 BFGS: 57 12:09:08 -938.501909 0.594609 BFGS: 58 12:09:09 -938.560814 0.580812 BFGS: 59 12:09:11 -938.614193 0.566436 BFGS: 60 12:09:11 -938.663641 0.552752 BFGS: 61 12:09:12 -938.710492 0.540083 BFGS: 62 12:09:13 -938.755663 0.528686 BFGS: 63 12:09:15 -938.799817 0.518450 BFGS: 64 12:09:15 -938.843387 0.509276 BFGS: 65 12:09:17 -938.886671 0.500985 BFGS: 66 12:09:18 -938.929862 0.493440 BFGS: 67 12:09:19 -938.973086 0.486506 BFGS: 68 12:09:20 -939.016421 0.480080 BFGS: 69 12:09:21 -939.059913 0.474078 BFGS: 70 12:09:22 -939.103585 0.468432 BFGS: 71 12:09:23 -939.147445 0.463088 BFGS: 72 12:09:24 -939.191492 0.458002 BFGS: 73 12:09:26 -939.235716 0.453139 BFGS: 74 12:09:27 -939.280103 0.448469 BFGS: 75 12:09:28 -939.324638 0.443968 BFGS: 76 12:09:30 -939.369302 0.439616 BFGS: 77 12:09:31 -939.414075 0.435394 BFGS: 78 12:09:32 -939.458940 0.440965 BFGS: 79 12:09:33 -939.503878 0.447591 BFGS: 80 12:09:34 -939.548869 0.453488 BFGS: 81 12:09:35 -939.593896 0.458714 BFGS: 82 12:09:36 -939.638942 0.463320 BFGS: 83 12:09:38 -939.683992 0.467353 BFGS: 84 12:09:39 -939.729028 0.470857 BFGS: 85 12:09:40 -939.774038 0.473871 BFGS: 86 12:09:41 -939.819038 0.476439 BFGS: 87 12:09:42 -939.864177 0.478667 BFGS: 88 12:09:43 -939.909366 0.480587 BFGS: 89 12:09:43 -939.954556 0.482191 BFGS: 90 12:09:45 -939.999710 0.483497 BFGS: 91 12:09:45 -940.044804 0.484510 BFGS: 92 12:09:47 -940.089823 0.485247 BFGS: 93 12:09:47 -940.134753 0.485717 BFGS: 94 12:09:48 -940.179585 0.485936 BFGS: 95 12:09:49 -940.224310 0.485914 BFGS: 96 12:09:50 -940.268921 0.485665 BFGS: 97 12:09:51 -940.313411 0.485199 BFGS: 98 12:09:52 -940.357774 0.484527 BFGS: 99 12:09:52 -940.402002 0.483660 BFGS: 100 12:09:53 -940.446090 0.482606 BFGS: 101 12:09:54 -940.490032 0.481375 BFGS: 102 12:09:54 -940.533821 0.479974 BFGS: 103 12:09:55 -940.577451 0.478410 BFGS: 104 12:09:56 -940.620921 0.476692 BFGS: 105 12:09:56 -940.664189 0.474556 BFGS: 106 12:09:57 -940.707138 0.472004 BFGS: 107 12:09:58 -940.749714 0.469228 BFGS: 108 12:09:59 -940.791924 0.466300 BFGS: 109 12:09:59 -940.833781 0.463271 BFGS: 110 12:10:00 -940.875296 0.460175 BFGS: 111 12:10:01 -940.916483 0.457037 BFGS: 112 12:10:01 -940.957354 0.453879 BFGS: 113 12:10:02 -940.997921 0.450712 BFGS: 114 12:10:03 -941.038195 0.447550 BFGS: 115 12:10:03 -941.078186 0.444400 BFGS: 116 12:10:04 -941.117904 0.441269 BFGS: 117 12:10:05 -941.157357 0.438161 BFGS: 118 12:10:05 -941.196555 0.435080 BFGS: 119 12:10:06 -941.235505 0.432029 BFGS: 120 12:10:07 -941.274215 0.429009 BFGS: 121 12:10:08 -941.312691 0.426022 BFGS: 122 12:10:09 -941.350941 0.423068 BFGS: 123 12:10:09 -941.388969 0.420148 BFGS: 124 12:10:10 -941.426783 0.417261 BFGS: 125 12:10:11 -941.464386 0.414408 BFGS: 126 12:10:11 -941.501785 0.411587 BFGS: 127 12:10:12 -941.538984 0.408800 BFGS: 128 12:10:13 -941.575986 0.406044 BFGS: 129 12:10:14 -941.612796 0.403319 BFGS: 130 12:10:14 -941.649418 0.400625 BFGS: 131 12:10:15 -941.685855 0.397961 BFGS: 132 12:10:16 -941.722111 0.395326 BFGS: 133 12:10:17 -941.758188 0.392719 BFGS: 134 12:10:17 -941.794090 0.390139 BFGS: 135 12:10:18 -941.829818 0.387587 BFGS: 136 12:10:19 -941.865377 0.385061 BFGS: 137 12:10:19 -941.900767 0.382560 BFGS: 138 12:10:20 -941.935991 0.380083 BFGS: 139 12:10:21 -941.971052 0.377631 BFGS: 140 12:10:22 -942.005950 0.375202 BFGS: 141 12:10:22 -942.040689 0.372795 BFGS: 142 12:10:23 -942.075269 0.370411 BFGS: 143 12:10:24 -942.109692 0.368048 BFGS: 144 12:10:25 -942.143960 0.365707 BFGS: 145 12:10:25 -942.178074 0.363385 BFGS: 146 12:10:26 -942.212035 0.361084 BFGS: 147 12:10:27 -942.245846 0.358801 BFGS: 148 12:10:27 -942.279505 0.356538 BFGS: 149 12:10:28 -942.313016 0.354293 BFGS: 150 12:10:29 -942.346379 0.352066 BFGS: 151 12:10:30 -942.379595 0.349856 BFGS: 152 12:10:30 -942.412665 0.347664 BFGS: 153 12:10:31 -942.445589 0.345488 BFGS: 154 12:10:32 -942.478369 0.343328 BFGS: 155 12:10:33 -942.511005 0.341185 BFGS: 156 12:10:34 -942.543499 0.339056 BFGS: 157 12:10:34 -942.575850 0.336943 BFGS: 158 12:10:35 -942.608060 0.334845 BFGS: 159 12:10:36 -942.640129 0.332762 BFGS: 160 12:10:36 -942.672057 0.330692 BFGS: 161 12:10:37 -942.703846 0.328637 BFGS: 162 12:10:38 -942.735496 0.326595 BFGS: 163 12:10:39 -942.767007 0.324566 BFGS: 164 12:10:39 -942.798379 0.322551 BFGS: 165 12:10:40 -942.829614 0.320548 BFGS: 166 12:10:41 -942.860712 0.318557 BFGS: 167 12:10:42 -942.891673 0.316579 BFGS: 168 12:10:42 -942.922498 0.314613 BFGS: 169 12:10:43 -942.953186 0.312659 BFGS: 170 12:10:44 -942.983739 0.310716 BFGS: 171 12:10:44 -943.014156 0.308785 BFGS: 172 12:10:45 -943.044439 0.306864 BFGS: 173 12:10:46 -943.074587 0.304955 BFGS: 174 12:10:46 -943.104600 0.303056 BFGS: 175 12:10:47 -943.134480 0.302615 BFGS: 176 12:10:48 -943.164226 0.302297 BFGS: 177 12:10:49 -943.193838 0.301952 BFGS: 178 12:10:49 -943.223317 0.301583 BFGS: 179 12:10:50 -943.252663 0.301189 BFGS: 180 12:10:51 -943.281877 0.300770 BFGS: 181 12:10:52 -943.310958 0.300329 BFGS: 182 12:10:52 -943.339907 0.299864 BFGS: 183 12:10:53 -943.368724 0.299376 BFGS: 184 12:10:54 -943.397409 0.298867 BFGS: 185 12:10:54 -943.425963 0.298336 BFGS: 186 12:10:55 -943.454385 0.297784 BFGS: 187 12:10:56 -943.482677 0.297211 BFGS: 188 12:10:57 -943.510837 0.296619 BFGS: 189 12:10:57 -943.538867 0.296006 BFGS: 190 12:10:58 -943.566766 0.295375 BFGS: 191 12:10:59 -943.594535 0.294725 BFGS: 192 12:11:00 -943.622174 0.294056 BFGS: 193 12:11:00 -943.649682 0.293370 BFGS: 194 12:11:01 -943.677061 0.292666 BFGS: 195 12:11:02 -943.704310 0.291944 BFGS: 196 12:11:02 -943.731430 0.291207 BFGS: 197 12:11:03 -943.758421 0.290452 BFGS: 198 12:11:04 -943.785282 0.289682 BFGS: 199 12:11:05 -943.812014 0.288896 BFGS: 200 12:11:05 -943.838618 0.288095 BFGS: 201 12:11:06 -943.865092 0.287279 BFGS: 202 12:11:07 -943.891438 0.286448 BFGS: 203 12:11:08 -943.917656 0.285602 BFGS: 204 12:11:08 -943.943745 0.284743 BFGS: 205 12:11:09 -943.969707 0.283870 BFGS: 206 12:11:10 -943.995540 0.282984 BFGS: 207 12:11:10 -944.021245 0.282085 BFGS: 208 12:11:11 -944.046823 0.281173 BFGS: 209 12:11:12 -944.072273 0.280248 BFGS: 210 12:11:13 -944.097595 0.279311 BFGS: 211 12:11:13 -944.122790 0.278362 BFGS: 212 12:11:14 -944.147858 0.277402 BFGS: 213 12:11:15 -944.172798 0.276430 BFGS: 214 12:11:15 -944.197612 0.275447 BFGS: 215 12:11:16 -944.222299 0.274453 BFGS: 216 12:11:17 -944.246858 0.273448 BFGS: 217 12:11:18 -944.271292 0.272433 BFGS: 218 12:11:18 -944.295598 0.271407 BFGS: 219 12:11:19 -944.319778 0.270372 BFGS: 220 12:11:20 -944.343832 0.269327 BFGS: 221 12:11:20 -944.367759 0.268272 BFGS: 222 12:11:21 -944.391561 0.267208 BFGS: 223 12:11:22 -944.415236 0.266135 BFGS: 224 12:11:23 -944.438785 0.265052 BFGS: 225 12:11:23 -944.462208 0.263962 BFGS: 226 12:11:24 -944.485506 0.262862 BFGS: 227 12:11:25 -944.508678 0.261754 BFGS: 228 12:11:26 -944.531724 0.260638 BFGS: 229 12:11:26 -944.554645 0.259514 BFGS: 230 12:11:27 -944.577441 0.258382 BFGS: 231 12:11:28 -944.600111 0.257243 BFGS: 232 12:11:29 -944.622656 0.256096 BFGS: 233 12:11:29 -944.645075 0.254942 BFGS: 234 12:11:30 -944.667370 0.253781 BFGS: 235 12:11:31 -944.689540 0.252612 BFGS: 236 12:11:32 -944.711584 0.251437 BFGS: 237 12:11:33 -944.733504 0.250255 BFGS: 238 12:11:33 -944.755300 0.249067 BFGS: 239 12:11:34 -944.776970 0.247872 BFGS: 240 12:11:35 -944.798516 0.246671 BFGS: 241 12:11:35 -944.819937 0.245464 BFGS: 242 12:11:36 -944.841234 0.244251 BFGS: 243 12:11:37 -944.862407 0.243032 BFGS: 244 12:11:38 -944.883455 0.241808 BFGS: 245 12:11:38 -944.904379 0.240577 BFGS: 246 12:11:39 -944.925179 0.239342 BFGS: 247 12:11:40 -944.945854 0.238101 BFGS: 248 12:11:41 -944.966406 0.236855 BFGS: 249 12:11:41 -944.986833 0.235603 BFGS: 250 12:11:42 -945.007137 0.234347 BFGS: 251 12:11:43 -945.027316 0.233086 BFGS: 252 12:11:44 -945.047372 0.231820 BFGS: 253 12:11:44 -945.067304 0.230550 BFGS: 254 12:11:45 -945.087112 0.229275 BFGS: 255 12:11:46 -945.106796 0.227995 BFGS: 256 12:11:47 -945.126357 0.226711 BFGS: 257 12:11:47 -945.145795 0.225423 BFGS: 258 12:11:48 -945.165108 0.224131 BFGS: 259 12:11:49 -945.184298 0.222834 BFGS: 260 12:11:49 -945.203365 0.221534 BFGS: 261 12:11:50 -945.222308 0.220230 BFGS: 262 12:11:51 -945.241128 0.218921 BFGS: 263 12:11:51 -945.259824 0.217610 BFGS: 264 12:11:52 -945.278397 0.216294 BFGS: 265 12:11:53 -945.296847 0.214975 BFGS: 266 12:11:53 -945.315174 0.213653 BFGS: 267 12:11:54 -945.333377 0.212327 BFGS: 268 12:11:55 -945.351457 0.210997 BFGS: 269 12:11:56 -945.369414 0.209665 BFGS: 270 12:11:56 -945.387247 0.208329 BFGS: 271 12:11:57 -945.404958 0.206991 BFGS: 272 12:11:58 -945.422545 0.205649 BFGS: 273 12:11:59 -945.440010 0.204304 BFGS: 274 12:11:59 -945.457351 0.202956 BFGS: 275 12:12:00 -945.474569 0.201605 BFGS: 276 12:12:01 -945.491664 0.200252 BFGS: 277 12:12:02 -945.508636 0.198896 BFGS: 278 12:12:03 -945.525486 0.197537 BFGS: 279 12:12:03 -945.542212 0.196176 BFGS: 280 12:12:04 -945.558815 0.194812 BFGS: 281 12:12:05 -945.575295 0.193445 BFGS: 282 12:12:06 -945.591652 0.192076 BFGS: 283 12:12:07 -945.607886 0.190705 BFGS: 284 12:12:08 -945.623997 0.189331 BFGS: 285 12:12:09 -945.639985 0.187955 BFGS: 286 12:12:10 -945.655850 0.186577 BFGS: 287 12:12:11 -945.671592 0.185196 BFGS: 288 12:12:12 -945.687212 0.183813 BFGS: 289 12:12:12 -945.702708 0.182429 BFGS: 290 12:12:13 -945.718081 0.181042 BFGS: 291 12:12:14 -945.733331 0.179653 BFGS: 292 12:12:15 -945.748458 0.178262 BFGS: 293 12:12:16 -945.763462 0.177414 BFGS: 294 12:12:16 -945.778343 0.176758 BFGS: 295 12:12:17 -945.793101 0.176092 BFGS: 296 12:12:18 -945.807736 0.175416 BFGS: 297 12:12:19 -945.822248 0.174731 BFGS: 298 12:12:19 -945.836637 0.174036 BFGS: 299 12:12:20 -945.850902 0.173331 BFGS: 300 12:12:21 -945.865045 0.172617 BFGS: 301 12:12:21 -945.879064 0.171894 BFGS: 302 12:12:22 -945.892960 0.171161 BFGS: 303 12:12:23 -945.906733 0.170418 BFGS: 304 12:12:24 -945.920382 0.169666 BFGS: 305 12:12:24 -945.933908 0.168904 BFGS: 306 12:12:25 -945.947311 0.168133 BFGS: 307 12:12:26 -945.960591 0.167352 BFGS: 308 12:12:27 -945.973747 0.166562 BFGS: 309 12:12:27 -945.986779 0.165762 BFGS: 310 12:12:28 -945.999688 0.164953 BFGS: 311 12:12:29 -946.012474 0.164134 BFGS: 312 12:12:30 -946.025136 0.163305 BFGS: 313 12:12:31 -946.037675 0.162467 BFGS: 314 12:12:31 -946.050090 0.161620 BFGS: 315 12:12:32 -946.062381 0.160763 BFGS: 316 12:12:33 -946.074548 0.159896 BFGS: 317 12:12:34 -946.086592 0.159020 BFGS: 318 12:12:35 -946.098511 0.158134 BFGS: 319 12:12:35 -946.110307 0.157239 BFGS: 320 12:12:36 -946.121979 0.156334 BFGS: 321 12:12:37 -946.133527 0.155419 BFGS: 322 12:12:38 -946.144951 0.154495 BFGS: 323 12:12:39 -946.156251 0.153561 BFGS: 324 12:12:40 -946.167426 0.152617 BFGS: 325 12:12:40 -946.178478 0.151664 BFGS: 326 12:12:41 -946.189405 0.150701 BFGS: 327 12:12:42 -946.200207 0.149729 BFGS: 328 12:12:43 -946.210885 0.148746 BFGS: 329 12:12:44 -946.221439 0.147754 BFGS: 330 12:12:44 -946.231868 0.146752 BFGS: 331 12:12:45 -946.242173 0.145740 BFGS: 332 12:12:46 -946.252352 0.144719 BFGS: 333 12:12:47 -946.262407 0.143687 BFGS: 334 12:12:47 -946.272337 0.142645 BFGS: 335 12:12:48 -946.282142 0.141594 BFGS: 336 12:12:49 -946.291822 0.140532 BFGS: 337 12:12:50 -946.301377 0.139461 BFGS: 338 12:12:51 -946.310806 0.138379 BFGS: 339 12:12:51 -946.320111 0.137287 BFGS: 340 12:12:52 -946.329290 0.136185 BFGS: 341 12:12:53 -946.338343 0.135072 BFGS: 342 12:12:54 -946.347271 0.133950 BFGS: 343 12:12:54 -946.356073 0.132817 BFGS: 344 12:12:55 -946.364749 0.131673 BFGS: 345 12:12:56 -946.373300 0.130519 BFGS: 346 12:12:56 -946.381724 0.129354 BFGS: 347 12:12:57 -946.390022 0.128179 BFGS: 348 12:12:58 -946.398195 0.126993 BFGS: 349 12:12:59 -946.406240 0.125796 BFGS: 350 12:12:59 -946.414160 0.124588 BFGS: 351 12:13:00 -946.421953 0.123370 BFGS: 352 12:13:01 -946.429619 0.122140 BFGS: 353 12:13:02 -946.437158 0.120899 BFGS: 354 12:13:03 -946.444571 0.119646 BFGS: 355 12:13:03 -946.451857 0.118383 BFGS: 356 12:13:04 -946.459015 0.117107 BFGS: 357 12:13:05 -946.466000 0.084685 BFGS: 358 12:13:06 -946.470716 0.088626 BFGS: 359 12:13:07 -946.474915 0.126803 BFGS: 360 12:13:07 -946.478989 0.140006 BFGS: 361 12:13:08 -946.482878 0.144035 BFGS: 362 12:13:09 -946.486571 0.144217 BFGS: 363 12:13:10 -946.490080 0.142363 BFGS: 364 12:13:10 -946.493422 0.139157 BFGS: 365 12:13:11 -946.496608 0.134898 BFGS: 366 12:13:12 -946.499644 0.129745 BFGS: 367 12:13:13 -946.502534 0.123793 BFGS: 368 12:13:13 -946.505275 0.117108 BFGS: 369 12:13:14 -946.507863 0.109736 BFGS: 370 12:13:15 -946.510291 0.101708 BFGS: 371 12:13:16 -946.512551 0.093041 BFGS: 372 12:13:16 -946.514631 0.083742 BFGS: 373 12:13:17 -946.516519 0.073802 BFGS: 374 12:13:18 -946.518198 0.063194 BFGS: 375 12:13:19 -946.519651 0.051868 BFGS: 376 12:13:19 -946.520855 0.039737 BFGS: 377 12:13:20 -946.521784 0.026665 BFGS: 378 12:13:20 -946.522398 0.013565 BFGS: 379 12:13:21 -946.522619 0.012624 BFGS: 380 12:13:22 -946.522755 0.012237 BFGS: 381 12:13:23 -946.522936 0.011692 BFGS: 382 12:13:23 -946.522996 0.011199 BFGS: 383 12:13:24 -946.523031 0.010304 BFGS: 384 12:13:25 -946.523074 0.008420 BFGS: 385 12:13:25 -946.523143 0.005267 BFGS: 386 12:13:26 -946.523207 0.005010 BFGS: 387 12:13:27 -946.523242 0.004627 BFGS: 388 12:13:27 -946.523255 0.004134 BFGS: 389 12:13:28 -946.523264 0.003069 BFGS: 390 12:13:29 -946.523274 0.002936 BFGS: 391 12:13:29 -946.523281 0.002487 BFGS: 392 12:13:30 -946.523285 0.001536 BFGS: 393 12:13:31 -946.523288 0.001660 BFGS: 394 12:13:32 -946.523291 0.001570 BFGS: 395 12:13:32 -946.523294 0.001030 BFGS: 396 12:13:33 -946.523295 0.000869 BFGS: 397 12:13:34 -946.523296 0.000699 BFGS: 398 12:13:34 -946.523296 0.000489 BFGS: 399 12:13:35 -946.523296 0.000532 BFGS: 400 12:13:36 -946.523296 0.000514 BFGS: 401 12:13:36 -946.523296 0.000458 BFGS: 402 12:13:37 -946.523296 0.000363 BFGS: 403 12:13:38 -946.523297 0.000246 BFGS: 404 12:13:39 -946.523297 0.000276 BFGS: 405 12:13:39 -946.523297 0.000221 BFGS: 406 12:13:40 -946.523297 0.000159 BFGS: 407 12:13:41 -946.523297 0.000132 BFGS: 408 12:13:42 -946.523297 0.000116 BFGS: 409 12:13:42 -946.523297 0.000096 BFGS: 410 12:13:43 -946.523297 0.000079 BFGS: 411 12:13:44 -946.523297 0.000064 BFGS: 412 12:13:45 -946.523297 0.000075 BFGS: 413 12:13:46 -946.523297 0.000080 BFGS: 414 12:13:47 -946.523297 0.000068 BFGS: 415 12:13:47 -946.523297 0.000049 BFGS: 416 12:13:48 -946.523297 0.000038 BFGS: 417 12:13:49 -946.523297 0.000029 BFGS: 418 12:13:50 -946.523297 0.000025 BFGS: 419 12:13:50 -946.523297 0.000018 BFGS: 420 12:13:51 -946.523297 0.000009 BFGS: 421 12:13:52 -946.523297 0.000005 BFGS: 422 12:13:53 -946.523297 0.000002 BFGS: 423 12:13:54 -946.523297 0.000001 BFGS: 424 12:13:54 -946.523297 0.000001 BFGS: 425 12:13:55 -946.523297 0.000000 BFGS: 426 12:13:56 -946.523297 0.000000 BFGS: 427 12:13:57 -946.523297 0.000000 BFGS: 428 12:13:57 -946.523297 0.000000 Minimization converged after 428 steps. Maximum force component: 5.1232445111850245e-09 eV/Angstrom Maximum stress component: 7.462490197570518e-12 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 = [[1.06653258e-01 8.93346742e-01 1.44327803e-01] [1.06653258e-01 2.13306516e-01 1.44327803e-01] [7.86693484e-01 8.93346742e-01 1.44327803e-01] [8.93346742e-01 1.06653258e-01 8.55672197e-01] [2.13306516e-01 1.06653258e-01 8.55672197e-01] [8.93346742e-01 7.86693484e-01 8.55672197e-01] [7.73319925e-01 2.26680075e-01 4.77661137e-01] [7.73319925e-01 5.46639850e-01 4.77661137e-01] [4.53360150e-01 2.26680075e-01 4.77661137e-01] [5.60013409e-01 4.39986591e-01 1.89005530e-01] [8.79973183e-01 4.39986591e-01 1.89005530e-01] [5.60013409e-01 1.20026817e-01 1.89005530e-01] [4.39986591e-01 5.60013409e-01 8.10994470e-01] [4.39986591e-01 8.79973183e-01 8.10994470e-01] [1.20026817e-01 5.60013409e-01 8.10994470e-01] [2.26680075e-01 7.73319925e-01 5.22338863e-01] [5.46639850e-01 7.73319925e-01 5.22338863e-01] [2.26680075e-01 4.53360150e-01 5.22338863e-01] [1.44905593e-01 8.55094407e-01 9.00198853e-02] [1.44905593e-01 2.89811185e-01 9.00198853e-02] [7.10188815e-01 8.55094407e-01 9.00198853e-02] [8.55094407e-01 1.44905593e-01 9.09980115e-01] [2.89811185e-01 1.44905593e-01 9.09980115e-01] [8.55094407e-01 7.10188815e-01 9.09980115e-01] [8.11572259e-01 1.88427741e-01 4.23353219e-01] [8.11572259e-01 6.23144519e-01 4.23353219e-01] [3.76855481e-01 1.88427741e-01 4.23353219e-01] [5.21761074e-01 4.78238926e-01 2.43313448e-01] [9.56477852e-01 4.78238926e-01 2.43313448e-01] [5.21761074e-01 4.35221480e-02 2.43313448e-01] [4.78238926e-01 5.21761074e-01 7.56686552e-01] [4.78238926e-01 9.56477852e-01 7.56686552e-01] [4.35221480e-02 5.21761074e-01 7.56686552e-01] [1.88427741e-01 8.11572259e-01 5.76646781e-01] [6.23144519e-01 8.11572259e-01 5.76646781e-01] [1.88427741e-01 3.76855481e-01 5.76646781e-01] [7.00277122e-01 1.28390815e-01 1.54968860e-01] [8.71609185e-01 5.71886308e-01 1.54968860e-01] [4.28113692e-01 2.99722878e-01 1.54968860e-01] [1.28390815e-01 7.00277122e-01 8.45031140e-01] [5.71886308e-01 8.71609185e-01 8.45031140e-01] [2.99722878e-01 4.28113692e-01 8.45031140e-01] [3.66943789e-01 4.61724148e-01 4.88302194e-01] [5.38275852e-01 9.05219641e-01 4.88302194e-01] [9.47803589e-02 6.33056211e-01 4.88302194e-01] [7.95057481e-01 3.36104557e-02 1.78364473e-01] [2.38552974e-01 2.04942519e-01 1.78364473e-01] [9.66389544e-01 7.61447026e-01 1.78364473e-01] [3.36104557e-02 7.95057481e-01 8.21635527e-01] [2.04942519e-01 2.38552974e-01 8.21635527e-01] [7.61447026e-01 9.66389544e-01 8.21635527e-01] [4.61724148e-01 3.66943789e-01 5.11697806e-01] [9.05219641e-01 5.38275852e-01 5.11697806e-01] [6.33056211e-01 9.47803589e-02 5.11697806e-01] [2.99722878e-01 8.71609185e-01 8.45031140e-01] [1.28390815e-01 4.28113692e-01 8.45031140e-01] [5.71886308e-01 7.00277122e-01 8.45031140e-01] [8.71609185e-01 2.99722878e-01 1.54968860e-01] [4.28113692e-01 1.28390815e-01 1.54968860e-01] [7.00277122e-01 5.71886308e-01 1.54968860e-01] [9.66389544e-01 2.04942519e-01 1.78364473e-01] [7.95057481e-01 7.61447026e-01 1.78364473e-01] [2.38552974e-01 3.36104557e-02 1.78364473e-01] [5.38275852e-01 6.33056211e-01 4.88302194e-01] [9.47803589e-02 4.61724148e-01 4.88302194e-01] [3.66943789e-01 9.05219641e-01 4.88302194e-01] [6.33056211e-01 5.38275852e-01 5.11697806e-01] [4.61724148e-01 9.47803589e-02 5.11697806e-01] [9.05219641e-01 3.66943789e-01 5.11697806e-01] [2.04942519e-01 9.66389544e-01 8.21635527e-01] [7.61447026e-01 7.95057481e-01 8.21635527e-01] [3.36104557e-02 2.38552974e-01 8.21635527e-01] [6.09141546e-01 6.07180105e-02 1.01326702e-01] [9.39281989e-01 5.48423535e-01 1.01326702e-01] [4.51576465e-01 3.90858454e-01 1.01326702e-01] [6.07180105e-02 6.09141546e-01 8.98673298e-01] [5.48423535e-01 9.39281989e-01 8.98673298e-01] [3.90858454e-01 4.51576465e-01 8.98673298e-01] [2.75808212e-01 3.94051344e-01 4.34660035e-01] [6.05948656e-01 8.81756868e-01 4.34660035e-01] [1.18243132e-01 7.24191788e-01 4.34660035e-01] [7.27384677e-01 9.42474879e-01 2.32006632e-01] [2.15090202e-01 2.72615323e-01 2.32006632e-01] [5.75251211e-02 7.84909798e-01 2.32006632e-01] [9.42474879e-01 7.27384677e-01 7.67993368e-01] [2.72615323e-01 2.15090202e-01 7.67993368e-01] [7.84909798e-01 5.75251211e-02 7.67993368e-01] [3.94051344e-01 2.75808212e-01 5.65339965e-01] [8.81756868e-01 6.05948656e-01 5.65339965e-01] [7.24191788e-01 1.18243132e-01 5.65339965e-01] [3.90858454e-01 9.39281989e-01 8.98673298e-01] [6.07180105e-02 4.51576465e-01 8.98673298e-01] [5.48423535e-01 6.09141546e-01 8.98673298e-01] [9.39281989e-01 3.90858454e-01 1.01326702e-01] [4.51576465e-01 6.07180105e-02 1.01326702e-01] [6.09141546e-01 5.48423535e-01 1.01326702e-01] [5.75251211e-02 2.72615323e-01 2.32006632e-01] [7.27384677e-01 7.84909798e-01 2.32006632e-01] [2.15090202e-01 9.42474879e-01 2.32006632e-01] [6.05948656e-01 7.24191788e-01 4.34660035e-01] [1.18243132e-01 3.94051344e-01 4.34660035e-01] [2.75808212e-01 8.81756868e-01 4.34660035e-01] [7.24191788e-01 6.05948656e-01 5.65339965e-01] [3.94051344e-01 1.18243132e-01 5.65339965e-01] [8.81756868e-01 2.75808212e-01 5.65339965e-01] [2.72615323e-01 5.75251211e-02 7.67993368e-01] [7.84909798e-01 7.27384677e-01 7.67993368e-01] [9.42474879e-01 2.15090202e-01 7.67993368e-01] [6.25767788e-01 6.85525229e-01 6.80992374e-02] [3.14474771e-01 9.40242559e-01 6.80992374e-02] [5.97574411e-02 3.74232212e-01 6.80992374e-02] [6.85525229e-01 6.25767788e-01 9.31900763e-01] [9.40242559e-01 3.14474771e-01 9.31900763e-01] [3.74232212e-01 5.97574411e-02 9.31900763e-01] [2.92434454e-01 1.88585620e-02 4.01432571e-01] [9.81141438e-01 2.73575892e-01 4.01432571e-01] [7.26424108e-01 7.07565546e-01 4.01432571e-01] [3.52191895e-01 9.59101121e-01 2.65234096e-01] [6.06909226e-01 6.47808105e-01 2.65234096e-01] [4.08988791e-02 3.93090774e-01 2.65234096e-01] [9.59101121e-01 3.52191895e-01 7.34765904e-01] [6.47808105e-01 6.06909226e-01 7.34765904e-01] [3.93090774e-01 4.08988791e-02 7.34765904e-01] [1.88585620e-02 2.92434454e-01 5.98567429e-01] [2.73575892e-01 9.81141438e-01 5.98567429e-01] [7.07565546e-01 7.26424108e-01 5.98567429e-01] [3.74232212e-01 3.14474771e-01 9.31900763e-01] [6.85525229e-01 5.97574411e-02 9.31900763e-01] [9.40242559e-01 6.25767788e-01 9.31900763e-01] [3.14474771e-01 3.74232212e-01 6.80992374e-02] [5.97574411e-02 6.85525229e-01 6.80992374e-02] [6.25767788e-01 9.40242559e-01 6.80992374e-02] [4.08988791e-02 6.47808105e-01 2.65234096e-01] [3.52191895e-01 3.93090774e-01 2.65234096e-01] [6.06909226e-01 9.59101121e-01 2.65234096e-01] [9.81141438e-01 7.07565546e-01 4.01432571e-01] [7.26424108e-01 1.88585620e-02 4.01432571e-01] [2.92434454e-01 2.73575892e-01 4.01432571e-01] [7.07565546e-01 9.81141438e-01 5.98567429e-01] [1.88585620e-02 7.26424108e-01 5.98567429e-01] [2.73575892e-01 2.92434454e-01 5.98567429e-01] [6.47808105e-01 4.08988791e-02 7.34765904e-01] [3.93090774e-01 3.52191895e-01 7.34765904e-01] [9.59101121e-01 6.06909226e-01 7.34765904e-01] [4.89892116e-01 8.23899411e-01 3.20102217e-02] [1.76100589e-01 6.65992704e-01 3.20102217e-02] [3.34007296e-01 5.10107884e-01 3.20102217e-02] [8.23899411e-01 4.89892116e-01 9.67989778e-01] [6.65992704e-01 1.76100589e-01 9.67989778e-01] [5.10107884e-01 3.34007296e-01 9.67989778e-01] [1.56558782e-01 1.57232745e-01 3.65343555e-01] [8.42767255e-01 9.99326038e-01 3.65343555e-01] [6.73962315e-04 8.43441218e-01 3.65343555e-01] [4.90566078e-01 8.23225449e-01 3.01323112e-01] [3.32659371e-01 5.09433922e-01 3.01323112e-01] [1.76774551e-01 6.67340629e-01 3.01323112e-01] [8.23225449e-01 4.90566078e-01 6.98676888e-01] [5.09433922e-01 3.32659371e-01 6.98676888e-01] [6.67340629e-01 1.76774551e-01 6.98676888e-01] [1.57232745e-01 1.56558782e-01 6.34656445e-01] [9.99326038e-01 8.42767255e-01 6.34656445e-01] [8.43441218e-01 6.73962315e-04 6.34656445e-01] [5.10107884e-01 1.76100589e-01 9.67989778e-01] [8.23899411e-01 3.34007296e-01 9.67989778e-01] [6.65992704e-01 4.89892116e-01 9.67989778e-01] [1.76100589e-01 5.10107884e-01 3.20102217e-02] [3.34007296e-01 8.23899411e-01 3.20102217e-02] [4.89892116e-01 6.65992704e-01 3.20102217e-02] [1.76774551e-01 5.09433922e-01 3.01323112e-01] [4.90566078e-01 6.67340629e-01 3.01323112e-01] [3.32659371e-01 8.23225449e-01 3.01323112e-01] [8.42767255e-01 8.43441218e-01 3.65343555e-01] [6.73962315e-04 1.57232745e-01 3.65343555e-01] [1.56558782e-01 9.99326038e-01 3.65343555e-01] [8.43441218e-01 8.42767255e-01 6.34656445e-01] [1.57232745e-01 6.73962315e-04 6.34656445e-01] [9.99326038e-01 1.56558782e-01 6.34656445e-01] [5.09433922e-01 1.76774551e-01 6.98676888e-01] [6.67340629e-01 4.90566078e-01 6.98676888e-01] [8.23225449e-01 3.32659371e-01 6.98676888e-01]] cellpar = Cell([[10.168983022493189, -3.3295895361213516e-17, 2.4737892050592145e-37], [-5.084491511246594, 8.806597628131769, 9.184260117112252e-38], [-1.1913169606385415e-36, 3.7201887619041623e-37, 26.330282833563306]]) forces = [[-1.95134824e-09 1.12661143e-09 -3.03744608e-09] [-3.51788048e-25 -2.25322286e-09 -3.03744608e-09] [ 1.95134824e-09 1.12661143e-09 -3.03744608e-09] [ 1.95134824e-09 -1.12661143e-09 3.03744608e-09] [-1.95134824e-09 -1.12661143e-09 3.03744608e-09] [-1.11325046e-24 2.25322286e-09 3.03744608e-09] [-1.95134824e-09 1.12661143e-09 -3.03744608e-09] [ 4.36798102e-25 -2.25322286e-09 -3.03744608e-09] [ 1.95134824e-09 1.12661143e-09 -3.03744608e-09] [ 1.95134824e-09 -1.12661143e-09 3.03744608e-09] [-1.95134824e-09 -1.12661143e-09 3.03744608e-09] [ 5.02516304e-25 2.25322286e-09 3.03744608e-09] [-1.95134824e-09 1.12661143e-09 -3.03744608e-09] [ 6.99660152e-25 -2.25322286e-09 -3.03744608e-09] [ 1.95134824e-09 1.12661143e-09 -3.03744608e-09] [ 1.95134824e-09 -1.12661143e-09 3.03744608e-09] [-1.95134824e-09 -1.12661143e-09 3.03744608e-09] [ 3.28591010e-26 2.25322286e-09 3.03744608e-09] [-1.85920022e-10 1.07340975e-10 -1.41177351e-10] [ 4.73983742e-26 -2.14681950e-10 -1.41177351e-10] [ 1.85920022e-10 1.07340975e-10 -1.41177351e-10] [ 1.85920022e-10 -1.07340975e-10 1.41177351e-10] [-1.85920022e-10 -1.07340975e-10 1.41177351e-10] [-2.85573422e-26 2.14681950e-10 1.41177351e-10] [-1.85920022e-10 1.07340975e-10 -1.41177351e-10] [ 3.79778582e-26 -2.14681950e-10 -1.41177351e-10] [ 1.85920022e-10 1.07340975e-10 -1.41177351e-10] [ 1.85920022e-10 -1.07340975e-10 1.41177351e-10] [-1.85920022e-10 -1.07340975e-10 1.41177351e-10] [ 1.13087762e-26 2.14681950e-10 1.41177351e-10] [-1.85920022e-10 1.07340975e-10 -1.41177351e-10] [-9.58653208e-26 -2.14681950e-10 -1.41177351e-10] [ 1.85920022e-10 1.07340975e-10 -1.41177351e-10] [ 1.85920022e-10 -1.07340975e-10 1.41177351e-10] [-1.85920022e-10 -1.07340975e-10 1.41177351e-10] [ 5.35870485e-26 2.14681950e-10 1.41177351e-10] [ 4.09826073e-09 -1.89329069e-10 -1.47852643e-09] [-1.88516658e-09 3.64386244e-09 -1.47852643e-09] [-2.21309415e-09 -3.45453337e-09 -1.47852643e-09] [-2.21309415e-09 3.45453337e-09 1.47852643e-09] [ 4.09826073e-09 1.89329069e-10 1.47852643e-09] [-1.88516658e-09 -3.64386244e-09 1.47852643e-09] [ 4.09826073e-09 -1.89329069e-10 -1.47852643e-09] [-1.88516658e-09 3.64386244e-09 -1.47852643e-09] [-2.21309415e-09 -3.45453337e-09 -1.47852643e-09] [-2.21309415e-09 3.45453337e-09 1.47852643e-09] [ 4.09826073e-09 1.89329069e-10 1.47852643e-09] [-1.88516658e-09 -3.64386244e-09 1.47852643e-09] [ 4.09826073e-09 -1.89329069e-10 -1.47852643e-09] [-1.88516658e-09 3.64386244e-09 -1.47852643e-09] [-2.21309415e-09 -3.45453337e-09 -1.47852643e-09] [-2.21309415e-09 3.45453337e-09 1.47852643e-09] [ 4.09826073e-09 1.89329069e-10 1.47852643e-09] [-1.88516658e-09 -3.64386244e-09 1.47852643e-09] [-4.09826073e-09 1.89329069e-10 1.47852643e-09] [ 1.88516658e-09 -3.64386244e-09 1.47852643e-09] [ 2.21309415e-09 3.45453337e-09 1.47852643e-09] [ 2.21309415e-09 -3.45453337e-09 -1.47852643e-09] [-4.09826073e-09 -1.89329069e-10 -1.47852643e-09] [ 1.88516658e-09 3.64386244e-09 -1.47852643e-09] [-4.09826073e-09 1.89329069e-10 1.47852643e-09] [ 1.88516658e-09 -3.64386244e-09 1.47852643e-09] [ 2.21309415e-09 3.45453337e-09 1.47852643e-09] [ 2.21309415e-09 -3.45453337e-09 -1.47852643e-09] [-4.09826073e-09 -1.89329069e-10 -1.47852643e-09] [ 1.88516658e-09 3.64386244e-09 -1.47852643e-09] [-4.09826073e-09 1.89329069e-10 1.47852643e-09] [ 1.88516658e-09 -3.64386244e-09 1.47852643e-09] [ 2.21309415e-09 3.45453337e-09 1.47852643e-09] [ 2.21309415e-09 -3.45453337e-09 -1.47852643e-09] [-4.09826073e-09 -1.89329069e-10 -1.47852643e-09] [ 1.88516658e-09 3.64386244e-09 -1.47852643e-09] [ 5.12324451e-09 1.05238531e-09 6.31316223e-10] [-3.47301467e-09 3.91066724e-09 6.31316223e-10] [-1.65022984e-09 -4.96305255e-09 6.31316223e-10] [-1.65022984e-09 4.96305255e-09 -6.31316223e-10] [ 5.12324451e-09 -1.05238531e-09 -6.31316223e-10] [-3.47301467e-09 -3.91066724e-09 -6.31316223e-10] [ 5.12324451e-09 1.05238531e-09 6.31316223e-10] [-3.47301467e-09 3.91066724e-09 6.31316223e-10] [-1.65022984e-09 -4.96305255e-09 6.31316223e-10] [-1.65022984e-09 4.96305255e-09 -6.31316223e-10] [ 5.12324451e-09 -1.05238531e-09 -6.31316223e-10] [-3.47301467e-09 -3.91066724e-09 -6.31316223e-10] [ 5.12324451e-09 1.05238531e-09 6.31316223e-10] [-3.47301467e-09 3.91066724e-09 6.31316223e-10] [-1.65022984e-09 -4.96305255e-09 6.31316223e-10] [-1.65022984e-09 4.96305255e-09 -6.31316223e-10] [ 5.12324451e-09 -1.05238531e-09 -6.31316223e-10] [-3.47301467e-09 -3.91066724e-09 -6.31316223e-10] [-5.12324451e-09 -1.05238531e-09 -6.31316223e-10] [ 3.47301467e-09 -3.91066724e-09 -6.31316223e-10] [ 1.65022984e-09 4.96305255e-09 -6.31316223e-10] [ 1.65022984e-09 -4.96305255e-09 6.31316223e-10] [-5.12324451e-09 1.05238531e-09 6.31316223e-10] [ 3.47301467e-09 3.91066724e-09 6.31316223e-10] [-5.12324451e-09 -1.05238531e-09 -6.31316223e-10] [ 3.47301467e-09 -3.91066724e-09 -6.31316223e-10] [ 1.65022984e-09 4.96305255e-09 -6.31316223e-10] [ 1.65022984e-09 -4.96305255e-09 6.31316223e-10] [-5.12324451e-09 1.05238531e-09 6.31316223e-10] [ 3.47301467e-09 3.91066724e-09 6.31316223e-10] [-5.12324451e-09 -1.05238531e-09 -6.31316223e-10] [ 3.47301467e-09 -3.91066724e-09 -6.31316223e-10] [ 1.65022984e-09 4.96305255e-09 -6.31316223e-10] [ 1.65022984e-09 -4.96305255e-09 6.31316223e-10] [-5.12324451e-09 1.05238531e-09 6.31316223e-10] [ 3.47301467e-09 3.91066724e-09 6.31316223e-10] [-2.94881571e-09 -1.43057433e-09 -1.84474577e-09] [ 2.71332157e-09 -1.83846216e-09 -1.84474577e-09] [ 2.35494147e-10 3.26903648e-09 -1.84474577e-09] [ 2.35494147e-10 -3.26903648e-09 1.84474577e-09] [-2.94881571e-09 1.43057433e-09 1.84474577e-09] [ 2.71332157e-09 1.83846216e-09 1.84474577e-09] [-2.94881571e-09 -1.43057433e-09 -1.84474577e-09] [ 2.71332157e-09 -1.83846216e-09 -1.84474577e-09] [ 2.35494147e-10 3.26903648e-09 -1.84474577e-09] [ 2.35494147e-10 -3.26903648e-09 1.84474577e-09] [-2.94881571e-09 1.43057433e-09 1.84474577e-09] [ 2.71332157e-09 1.83846216e-09 1.84474577e-09] [-2.94881571e-09 -1.43057433e-09 -1.84474577e-09] [ 2.71332157e-09 -1.83846216e-09 -1.84474577e-09] [ 2.35494147e-10 3.26903648e-09 -1.84474577e-09] [ 2.35494147e-10 -3.26903648e-09 1.84474577e-09] [-2.94881571e-09 1.43057433e-09 1.84474577e-09] [ 2.71332157e-09 1.83846216e-09 1.84474577e-09] [ 2.94881571e-09 1.43057433e-09 1.84474577e-09] [-2.71332157e-09 1.83846216e-09 1.84474577e-09] [-2.35494147e-10 -3.26903648e-09 1.84474577e-09] [-2.35494147e-10 3.26903648e-09 -1.84474577e-09] [ 2.94881571e-09 -1.43057433e-09 -1.84474577e-09] [-2.71332157e-09 -1.83846216e-09 -1.84474577e-09] [ 2.94881571e-09 1.43057433e-09 1.84474577e-09] [-2.71332157e-09 1.83846216e-09 1.84474577e-09] [-2.35494147e-10 -3.26903648e-09 1.84474577e-09] [-2.35494147e-10 3.26903648e-09 -1.84474577e-09] [ 2.94881571e-09 -1.43057433e-09 -1.84474577e-09] [-2.71332157e-09 -1.83846216e-09 -1.84474577e-09] [ 2.94881571e-09 1.43057433e-09 1.84474577e-09] [-2.71332157e-09 1.83846216e-09 1.84474577e-09] [-2.35494147e-10 -3.26903648e-09 1.84474577e-09] [-2.35494147e-10 3.26903648e-09 -1.84474577e-09] [ 2.94881571e-09 -1.43057433e-09 -1.84474577e-09] [-2.71332157e-09 -1.83846216e-09 -1.84474577e-09] [-2.41536443e-09 3.89421889e-09 1.32669829e-09] [-2.16481027e-09 -4.03887639e-09 1.32669829e-09] [ 4.58017470e-09 1.44657509e-10 1.32669829e-09] [ 4.58017470e-09 -1.44657509e-10 -1.32669829e-09] [-2.41536443e-09 -3.89421889e-09 -1.32669829e-09] [-2.16481027e-09 4.03887639e-09 -1.32669829e-09] [-2.41536443e-09 3.89421889e-09 1.32669829e-09] [-2.16481027e-09 -4.03887639e-09 1.32669829e-09] [ 4.58017470e-09 1.44657509e-10 1.32669829e-09] [ 4.58017470e-09 -1.44657509e-10 -1.32669829e-09] [-2.41536443e-09 -3.89421889e-09 -1.32669829e-09] [-2.16481027e-09 4.03887639e-09 -1.32669829e-09] [-2.41536443e-09 3.89421889e-09 1.32669829e-09] [-2.16481027e-09 -4.03887639e-09 1.32669829e-09] [ 4.58017470e-09 1.44657509e-10 1.32669829e-09] [ 4.58017470e-09 -1.44657509e-10 -1.32669829e-09] [-2.41536443e-09 -3.89421889e-09 -1.32669829e-09] [-2.16481027e-09 4.03887639e-09 -1.32669829e-09] [ 2.41536443e-09 -3.89421889e-09 -1.32669829e-09] [ 2.16481027e-09 4.03887639e-09 -1.32669829e-09] [-4.58017470e-09 -1.44657509e-10 -1.32669829e-09] [-4.58017470e-09 1.44657509e-10 1.32669829e-09] [ 2.41536443e-09 3.89421889e-09 1.32669829e-09] [ 2.16481027e-09 -4.03887639e-09 1.32669829e-09] [ 2.41536443e-09 -3.89421889e-09 -1.32669829e-09] [ 2.16481027e-09 4.03887639e-09 -1.32669829e-09] [-4.58017470e-09 -1.44657509e-10 -1.32669829e-09] [-4.58017470e-09 1.44657509e-10 1.32669829e-09] [ 2.41536443e-09 3.89421889e-09 1.32669829e-09] [ 2.16481027e-09 -4.03887639e-09 1.32669829e-09] [ 2.41536443e-09 -3.89421889e-09 -1.32669829e-09] [ 2.16481027e-09 4.03887639e-09 -1.32669829e-09] [-4.58017470e-09 -1.44657509e-10 -1.32669829e-09] [-4.58017470e-09 1.44657509e-10 1.32669829e-09] [ 2.41536443e-09 3.89421889e-09 1.32669829e-09] [ 2.16481027e-09 -4.03887639e-09 1.32669829e-09]] stress = [-6.62971565e-12 -6.62971565e-12 -7.46249020e-12 -1.51200852e-32 -2.61887557e-32 8.99751662e-28] energy per atom = -5.25846276034599 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Skipping parameter set 0 because of error while adding or validating property: [Errno 12] Cannot allocate memory No parameter sets in this group successfully added a property instance. Skipping this group.