element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0.58818285 0.08779408] [0.79695569 0.92279376 0. ] [0.95291847 0. 0.41287669] [0.34820465 0.41968155 0.75285259] [0.41460436 0.37008947 0.83504004] [0.32302819 0.34208904 0.62822295] [0.45658327 0.24830355 0.78466999] [0.36554334 0.21311651 0.58068844] [0.43091231 0.16626343 0.65926312]] spacegroup = 71 cell = [[16.9765, 0, 0], [0, 9.0405, 0], [0, 0, 9.14]] ========================================= Step Time Energy fmax BFGS: 0 16:05:39 -953.887001 8.987194 BFGS: 1 16:05:40 -983.351792 7.264063 BFGS: 2 16:05:41 -985.373290 5.815420 BFGS: 3 16:05:41 -985.338407 6.142572 BFGS: 4 16:05:42 -988.864830 9.246418 BFGS: 5 16:05:43 -988.497496 6.481885 BFGS: 6 16:05:45 -990.576127 5.394968 BFGS: 7 16:05:45 -991.403359 4.604414 BFGS: 8 16:05:46 -992.229125 3.439790 BFGS: 9 16:05:47 -991.435726 5.033384 BFGS: 10 16:05:47 -991.880666 4.742941 BFGS: 11 16:05:48 -990.751051 7.552864 BFGS: 12 16:05:49 -991.964845 5.178943 BFGS: 13 16:05:50 -987.394428 8.868468 BFGS: 14 16:05:50 -991.928771 3.804347 BFGS: 15 16:05:51 -990.920514 7.772052 BFGS: 16 16:05:51 -993.444333 2.630621 BFGS: 17 16:05:51 -993.334575 3.075272 BFGS: 18 16:05:52 -993.514405 3.531973 BFGS: 19 16:05:53 -992.785679 3.796523 BFGS: 20 16:05:53 -993.481774 2.180200 BFGS: 21 16:05:53 -993.488455 3.207482 BFGS: 22 16:05:54 -993.790053 1.982009 BFGS: 23 16:05:55 -993.307219 3.646360 BFGS: 24 16:05:55 -994.009281 1.063338 BFGS: 25 16:05:56 -993.877306 2.261030 BFGS: 26 16:05:57 -994.097971 0.363089 BFGS: 27 16:05:57 -994.118338 0.307686 BFGS: 28 16:05:58 -994.160104 0.325155 BFGS: 29 16:05:59 -994.202356 0.801816 BFGS: 30 16:06:00 -994.217268 0.574979 BFGS: 31 16:06:00 -994.238665 0.290775 BFGS: 32 16:06:01 -994.255985 0.223459 BFGS: 33 16:06:03 -994.266524 0.230024 BFGS: 34 16:06:03 -994.273508 0.205349 BFGS: 35 16:06:04 -994.280107 0.262299 BFGS: 36 16:06:05 -994.288970 0.259350 BFGS: 37 16:06:05 -994.299138 0.246051 BFGS: 38 16:06:06 -994.310285 0.196645 BFGS: 39 16:06:07 -994.324426 0.231767 BFGS: 40 16:06:07 -994.338886 0.300363 BFGS: 41 16:06:08 -994.353409 0.373290 BFGS: 42 16:06:09 -994.368175 0.431172 BFGS: 43 16:06:10 -994.383313 0.492340 BFGS: 44 16:06:11 -994.399185 0.535760 BFGS: 45 16:06:12 -994.415800 0.555715 BFGS: 46 16:06:12 -994.432952 0.545197 BFGS: 47 16:06:13 -994.450220 0.506950 BFGS: 48 16:06:14 -994.467005 0.451413 BFGS: 49 16:06:14 -994.483248 0.367841 BFGS: 50 16:06:15 -994.497662 0.315364 BFGS: 51 16:06:15 -994.512540 0.135481 BFGS: 52 16:06:16 -994.521695 0.201298 BFGS: 53 16:06:16 -994.532367 0.108601 BFGS: 54 16:06:17 -994.540075 0.120163 BFGS: 55 16:06:17 -994.547067 0.189019 BFGS: 56 16:06:18 -994.553118 0.235500 BFGS: 57 16:06:18 -994.560413 0.317010 BFGS: 58 16:06:19 -994.570844 0.208337 BFGS: 59 16:06:19 -994.583261 0.133291 BFGS: 60 16:06:20 -994.595380 0.111634 BFGS: 61 16:06:21 -994.602934 0.125872 BFGS: 62 16:06:21 -994.608618 0.091226 BFGS: 63 16:06:22 -994.613193 0.078592 BFGS: 64 16:06:23 -994.617011 0.068718 BFGS: 65 16:06:24 -994.620317 0.071475 BFGS: 66 16:06:24 -994.623196 0.073899 BFGS: 67 16:06:24 -994.625749 0.077840 BFGS: 68 16:06:25 -994.628029 0.083831 BFGS: 69 16:06:26 -994.630093 0.086261 BFGS: 70 16:06:27 -994.631312 0.086560 BFGS: 71 16:06:27 -994.632480 0.083567 BFGS: 72 16:06:28 -994.633064 0.080134 BFGS: 73 16:06:28 -994.633530 0.077460 BFGS: 74 16:06:28 -994.634304 0.074570 BFGS: 75 16:06:29 -994.635799 0.073772 BFGS: 76 16:06:29 -994.638439 0.080790 BFGS: 77 16:06:30 -994.640924 0.073991 BFGS: 78 16:06:30 -994.643559 0.077507 BFGS: 79 16:06:31 -994.646343 0.083865 BFGS: 80 16:06:31 -994.649245 0.089607 BFGS: 81 16:06:32 -994.652243 0.094037 BFGS: 82 16:06:32 -994.655316 0.097416 BFGS: 83 16:06:33 -994.658452 0.100143 BFGS: 84 16:06:34 -994.661641 0.102364 BFGS: 85 16:06:35 -994.664878 0.104233 BFGS: 86 16:06:35 -994.668157 0.105829 BFGS: 87 16:06:36 -994.671476 0.107221 BFGS: 88 16:06:37 -994.674832 0.108452 BFGS: 89 16:06:37 -994.678224 0.109553 BFGS: 90 16:06:38 -994.681651 0.110549 BFGS: 91 16:06:39 -994.685109 0.111455 BFGS: 92 16:06:40 -994.688599 0.112285 BFGS: 93 16:06:40 -994.692120 0.113049 BFGS: 94 16:06:41 -994.695668 0.113753 BFGS: 95 16:06:42 -994.699244 0.114405 BFGS: 96 16:06:43 -994.702846 0.115008 BFGS: 97 16:06:44 -994.706472 0.115566 BFGS: 98 16:06:44 -994.710122 0.116083 BFGS: 99 16:06:45 -994.713794 0.116562 BFGS: 100 16:06:46 -994.717487 0.117004 BFGS: 101 16:06:46 -994.721199 0.117411 BFGS: 102 16:06:47 -994.724929 0.117786 BFGS: 103 16:06:48 -994.728676 0.118130 BFGS: 104 16:06:48 -994.732440 0.118444 BFGS: 105 16:06:49 -994.736218 0.118730 BFGS: 106 16:06:50 -994.740010 0.118988 BFGS: 107 16:06:51 -994.743814 0.119220 BFGS: 108 16:06:52 -994.747631 0.119427 BFGS: 109 16:06:52 -994.751458 0.119609 BFGS: 110 16:06:53 -994.755295 0.119768 BFGS: 111 16:06:54 -994.759140 0.119904 BFGS: 112 16:06:55 -994.762994 0.120017 BFGS: 113 16:06:55 -994.766854 0.120110 BFGS: 114 16:06:56 -994.770721 0.120182 BFGS: 115 16:06:57 -994.774592 0.120234 BFGS: 116 16:06:57 -994.778469 0.120267 BFGS: 117 16:06:58 -994.782349 0.120280 BFGS: 118 16:06:58 -994.786232 0.120276 BFGS: 119 16:06:59 -994.790117 0.120254 BFGS: 120 16:06:59 -994.793995 0.120215 BFGS: 121 16:07:00 -994.797835 0.119060 BFGS: 122 16:07:00 -994.801716 0.119656 BFGS: 123 16:07:01 -994.805614 0.119643 BFGS: 124 16:07:02 -994.809512 0.119648 BFGS: 125 16:07:02 -994.813407 0.119563 BFGS: 126 16:07:03 -994.817295 0.119421 BFGS: 127 16:07:03 -994.821176 0.119264 BFGS: 128 16:07:04 -994.825049 0.119078 BFGS: 129 16:07:04 -994.828915 0.118887 BFGS: 130 16:07:05 -994.832774 0.118681 BFGS: 131 16:07:06 -994.836625 0.118470 BFGS: 132 16:07:07 -994.840469 0.118249 BFGS: 133 16:07:07 -994.844306 0.118020 BFGS: 134 16:07:08 -994.848134 0.117782 BFGS: 135 16:07:08 -994.851955 0.117536 BFGS: 136 16:07:09 -994.855768 0.117282 BFGS: 137 16:07:10 -994.859572 0.117018 BFGS: 138 16:07:10 -994.863368 0.116745 BFGS: 139 16:07:11 -994.867154 0.116464 BFGS: 140 16:07:11 -994.870931 0.116173 BFGS: 141 16:07:12 -994.874699 0.115874 BFGS: 142 16:07:13 -994.878456 0.115566 BFGS: 143 16:07:13 -994.882203 0.115249 BFGS: 144 16:07:14 -994.885940 0.114924 BFGS: 145 16:07:15 -994.889666 0.114591 BFGS: 146 16:07:16 -994.893380 0.114249 BFGS: 147 16:07:16 -994.897083 0.113899 BFGS: 148 16:07:17 -994.900774 0.113542 BFGS: 149 16:07:18 -994.904454 0.113177 BFGS: 150 16:07:18 -994.908121 0.112804 BFGS: 151 16:07:19 -994.911775 0.112424 BFGS: 152 16:07:20 -994.915417 0.112037 BFGS: 153 16:07:20 -994.919046 0.111643 BFGS: 154 16:07:21 -994.922661 0.111241 BFGS: 155 16:07:22 -994.926263 0.111020 BFGS: 156 16:07:23 -994.929852 0.110907 BFGS: 157 16:07:24 -994.933427 0.110782 BFGS: 158 16:07:24 -994.936988 0.110647 BFGS: 159 16:07:25 -994.940534 0.110501 BFGS: 160 16:07:26 -994.944067 0.110344 BFGS: 161 16:07:26 -994.947584 0.110178 BFGS: 162 16:07:27 -994.951088 0.110002 BFGS: 163 16:07:28 -994.954576 0.109816 BFGS: 164 16:07:28 -994.958050 0.109621 BFGS: 165 16:07:29 -994.961508 0.109417 BFGS: 166 16:07:30 -994.964951 0.109204 BFGS: 167 16:07:31 -994.968379 0.108982 BFGS: 168 16:07:31 -994.971792 0.108752 BFGS: 169 16:07:32 -994.975189 0.108513 BFGS: 170 16:07:33 -994.978571 0.108266 BFGS: 171 16:07:33 -994.981937 0.108011 BFGS: 172 16:07:34 -994.985287 0.107748 BFGS: 173 16:07:34 -994.988622 0.107477 BFGS: 174 16:07:35 -994.991940 0.107199 BFGS: 175 16:07:36 -994.995243 0.106913 BFGS: 176 16:07:37 -994.998529 0.106620 BFGS: 177 16:07:37 -995.001800 0.106320 BFGS: 178 16:07:38 -995.005054 0.106013 BFGS: 179 16:07:38 -995.008292 0.105698 BFGS: 180 16:07:39 -995.011514 0.105377 BFGS: 181 16:07:39 -995.014720 0.105048 BFGS: 182 16:07:40 -995.017909 0.104713 BFGS: 183 16:07:40 -995.021082 0.104371 BFGS: 184 16:07:41 -995.024239 0.104023 BFGS: 185 16:07:41 -995.027379 0.103668 BFGS: 186 16:07:42 -995.030503 0.103307 BFGS: 187 16:07:42 -995.033610 0.102939 BFGS: 188 16:07:43 -995.036701 0.102565 BFGS: 189 16:07:43 -995.039775 0.102184 BFGS: 190 16:07:44 -995.042833 0.101798 BFGS: 191 16:07:44 -995.045875 0.101405 BFGS: 192 16:07:44 -995.048900 0.101006 BFGS: 193 16:07:45 -995.051909 0.100802 BFGS: 194 16:07:46 -995.054901 0.101582 BFGS: 195 16:07:46 -995.057876 0.102360 BFGS: 196 16:07:47 -995.060836 0.103137 BFGS: 197 16:07:47 -995.063779 0.103914 BFGS: 198 16:07:48 -995.066705 0.104689 BFGS: 199 16:07:48 -995.069615 0.105463 BFGS: 200 16:07:49 -995.072509 0.106237 BFGS: 201 16:07:49 -995.075386 0.107009 BFGS: 202 16:07:50 -995.078247 0.107780 BFGS: 203 16:07:50 -995.081092 0.108549 BFGS: 204 16:07:51 -995.083921 0.109318 BFGS: 205 16:07:51 -995.086734 0.110085 BFGS: 206 16:07:52 -995.089530 0.110851 BFGS: 207 16:07:53 -995.092310 0.111615 BFGS: 208 16:07:53 -995.095075 0.112378 BFGS: 209 16:07:54 -995.097823 0.113139 BFGS: 210 16:07:54 -995.100555 0.113899 BFGS: 211 16:07:55 -995.103272 0.114657 BFGS: 212 16:07:55 -995.105972 0.115413 BFGS: 213 16:07:55 -995.108657 0.116168 BFGS: 214 16:07:56 -995.111326 0.116920 BFGS: 215 16:07:56 -995.113980 0.117671 BFGS: 216 16:07:57 -995.116618 0.118419 BFGS: 217 16:07:57 -995.119241 0.119165 BFGS: 218 16:07:58 -995.121848 0.119909 BFGS: 219 16:07:58 -995.124440 0.120651 BFGS: 220 16:07:59 -995.127017 0.121389 BFGS: 221 16:07:59 -995.129579 0.122126 BFGS: 222 16:07:59 -995.132126 0.122859 BFGS: 223 16:08:00 -995.134657 0.123589 BFGS: 224 16:08:00 -995.137175 0.124316 BFGS: 225 16:08:01 -995.139677 0.125040 BFGS: 226 16:08:01 -995.142165 0.125760 BFGS: 227 16:08:02 -995.144639 0.126476 BFGS: 228 16:08:02 -995.147098 0.127188 BFGS: 229 16:08:03 -995.149544 0.127895 BFGS: 230 16:08:03 -995.151975 0.128598 BFGS: 231 16:08:04 -995.154393 0.129296 BFGS: 232 16:08:04 -995.156797 0.129988 BFGS: 233 16:08:05 -995.159187 0.130675 BFGS: 234 16:08:05 -995.161565 0.131356 BFGS: 235 16:08:06 -995.163930 0.132029 BFGS: 236 16:08:06 -995.166282 0.132696 BFGS: 237 16:08:07 -995.168621 0.133355 BFGS: 238 16:08:07 -995.170948 0.134005 BFGS: 239 16:08:07 -995.173264 0.134647 BFGS: 240 16:08:08 -995.175567 0.135278 BFGS: 241 16:08:08 -995.177860 0.135899 BFGS: 242 16:08:09 -995.180142 0.136508 BFGS: 243 16:08:09 -995.182413 0.137104 BFGS: 244 16:08:10 -995.184675 0.137686 BFGS: 245 16:08:10 -995.186927 0.138253 BFGS: 246 16:08:11 -995.189170 0.138803 BFGS: 247 16:08:11 -995.191405 0.139335 BFGS: 248 16:08:12 -995.193632 0.139846 BFGS: 249 16:08:12 -995.195852 0.140335 BFGS: 250 16:08:13 -995.198066 0.140800 BFGS: 251 16:08:13 -995.200275 0.141237 BFGS: 252 16:08:14 -995.202480 0.141645 BFGS: 253 16:08:14 -995.204681 0.142020 BFGS: 254 16:08:15 -995.206880 0.142359 BFGS: 255 16:08:16 -995.209079 0.142658 BFGS: 256 16:08:16 -995.211277 0.142913 BFGS: 257 16:08:17 -995.213477 0.143121 BFGS: 258 16:08:17 -995.215681 0.143276 BFGS: 259 16:08:18 -995.217888 0.143375 BFGS: 260 16:08:18 -995.220102 0.143412 BFGS: 261 16:08:19 -995.222322 0.143382 BFGS: 262 16:08:19 -995.224550 0.143281 BFGS: 263 16:08:20 -995.226788 0.143103 BFGS: 264 16:08:20 -995.229034 0.143704 BFGS: 265 16:08:21 -995.231290 0.145238 BFGS: 266 16:08:22 -995.233556 0.146864 BFGS: 267 16:08:22 -995.235831 0.148585 BFGS: 268 16:08:22 -995.238114 0.150399 BFGS: 269 16:08:23 -995.240404 0.152302 BFGS: 270 16:08:23 -995.242701 0.154281 BFGS: 271 16:08:24 -995.245005 0.156321 BFGS: 272 16:08:24 -995.247313 0.158408 BFGS: 273 16:08:25 -995.249626 0.160526 BFGS: 274 16:08:25 -995.251942 0.162661 BFGS: 275 16:08:26 -995.254261 0.164799 BFGS: 276 16:08:26 -995.256582 0.166929 BFGS: 277 16:08:27 -995.258903 0.169041 BFGS: 278 16:08:27 -995.261225 0.171126 BFGS: 279 16:08:28 -995.263545 0.173176 BFGS: 280 16:08:28 -995.265863 0.175184 BFGS: 281 16:08:29 -995.268178 0.177144 BFGS: 282 16:08:29 -995.270489 0.179051 BFGS: 283 16:08:30 -995.272796 0.180902 BFGS: 284 16:08:30 -995.275096 0.182692 BFGS: 285 16:08:31 -995.277390 0.184418 BFGS: 286 16:08:31 -995.279677 0.186078 BFGS: 287 16:08:32 -995.281955 0.187670 BFGS: 288 16:08:32 -995.284224 0.189192 BFGS: 289 16:08:33 -995.286483 0.190646 BFGS: 290 16:08:33 -995.288731 0.192022 BFGS: 291 16:08:34 -995.290969 0.193338 BFGS: 292 16:08:34 -995.293194 0.194558 BFGS: 293 16:08:35 -995.295407 0.195755 BFGS: 294 16:08:35 -995.297608 0.196780 BFGS: 295 16:08:36 -995.299794 0.197938 BFGS: 296 16:08:36 -995.301969 0.198603 BFGS: 297 16:08:37 -995.304123 0.200065 BFGS: 298 16:08:37 -995.306273 0.199900 BFGS: 299 16:08:38 -995.308391 0.201795 BFGS: 300 16:08:39 -995.310507 0.201767 BFGS: 301 16:08:39 -995.312598 0.202732 BFGS: 302 16:08:40 -995.314679 0.203093 BFGS: 303 16:08:40 -995.316742 0.203640 BFGS: 304 16:08:41 -995.318791 0.203985 BFGS: 305 16:08:41 -995.320824 0.204357 BFGS: 306 16:08:42 -995.322843 0.204591 BFGS: 307 16:08:44 -995.324846 0.204842 BFGS: 308 16:08:44 -995.326836 0.204950 BFGS: 309 16:08:45 -995.328810 0.205096 BFGS: 310 16:08:45 -995.330771 0.205081 BFGS: 311 16:08:46 -995.332718 0.205130 BFGS: 312 16:08:46 -995.334653 0.204996 BFGS: 313 16:08:47 -995.336575 0.204956 BFGS: 314 16:08:48 -995.338485 0.204705 BFGS: 315 16:08:48 -995.340382 0.204585 BFGS: 316 16:08:49 -995.342270 0.204221 BFGS: 317 16:08:49 -995.344147 0.204030 BFGS: 318 16:08:50 -995.346015 0.203551 BFGS: 319 16:08:50 -995.347873 0.203302 BFGS: 320 16:08:51 -995.349725 0.202708 BFGS: 321 16:08:51 -995.351567 0.202412 BFGS: 322 16:08:52 -995.353405 0.201700 BFGS: 323 16:08:52 -995.355235 0.201369 BFGS: 324 16:08:53 -995.357063 0.200541 BFGS: 325 16:08:53 -995.358883 0.200180 BFGS: 326 16:08:54 -995.360705 0.199246 BFGS: 327 16:08:54 -995.362520 0.198847 BFGS: 328 16:08:55 -995.364339 0.197833 BFGS: 329 16:08:56 -995.366153 0.197370 BFGS: 330 16:08:56 -995.367972 0.196320 BFGS: 331 16:08:56 -995.369789 0.195753 BFGS: 332 16:08:57 -995.371613 0.194714 BFGS: 333 16:08:57 -995.373437 0.194008 BFGS: 334 16:08:58 -995.375269 0.193012 BFGS: 335 16:08:58 -995.377105 0.192155 BFGS: 336 16:08:58 -995.378950 0.191213 BFGS: 337 16:08:59 -995.380803 0.190208 BFGS: 338 16:08:59 -995.382665 0.189320 BFGS: 339 16:09:00 -995.384538 0.188176 BFGS: 340 16:09:00 -995.386422 0.189461 BFGS: 341 16:09:01 -995.388321 0.191635 BFGS: 342 16:09:01 -995.390230 0.193040 BFGS: 343 16:09:02 -995.392158 0.195276 BFGS: 344 16:09:02 -995.394098 0.196606 BFGS: 345 16:09:03 -995.396058 0.198895 BFGS: 346 16:09:03 -995.398032 0.200156 BFGS: 347 16:09:03 -995.400030 0.202476 BFGS: 348 16:09:04 -995.402042 0.203689 BFGS: 349 16:09:05 -995.404080 0.206007 BFGS: 350 16:09:05 -995.406134 0.207200 BFGS: 351 16:09:05 -995.408216 0.209479 BFGS: 352 16:09:06 -995.410316 0.210682 BFGS: 353 16:09:06 -995.412446 0.212889 BFGS: 354 16:09:06 -995.414595 0.214123 BFGS: 355 16:09:07 -995.416776 0.216241 BFGS: 356 16:09:07 -995.418978 0.217510 BFGS: 357 16:09:08 -995.421213 0.219533 BFGS: 358 16:09:08 -995.423471 0.220834 BFGS: 359 16:09:09 -995.425764 0.222764 BFGS: 360 16:09:09 -995.428081 0.224088 BFGS: 361 16:09:09 -995.430434 0.225931 BFGS: 362 16:09:10 -995.432813 0.227267 BFGS: 363 16:09:10 -995.435229 0.229030 BFGS: 364 16:09:11 -995.437673 0.230367 BFGS: 365 16:09:11 -995.440154 0.232055 BFGS: 366 16:09:11 -995.442665 0.233384 BFGS: 367 16:09:12 -995.445214 0.235003 BFGS: 368 16:09:12 -995.447795 0.236317 BFGS: 369 16:09:13 -995.450413 0.237869 BFGS: 370 16:09:13 -995.453065 0.239162 BFGS: 371 16:09:14 -995.455756 0.240648 BFGS: 372 16:09:14 -995.458481 0.241918 BFGS: 373 16:09:14 -995.461245 0.243339 BFGS: 374 16:09:15 -995.464046 0.244582 BFGS: 375 16:09:15 -995.466886 0.245936 BFGS: 376 16:09:15 -995.469764 0.247152 BFGS: 377 16:09:16 -995.472680 0.248437 BFGS: 378 16:09:16 -995.475637 0.249628 BFGS: 379 16:09:17 -995.478631 0.250839 BFGS: 380 16:09:17 -995.481668 0.252008 BFGS: 381 16:09:17 -995.484742 0.253139 BFGS: 382 16:09:18 -995.487861 0.254290 BFGS: 383 16:09:18 -995.491015 0.255334 BFGS: 384 16:09:19 -995.494217 0.256473 BFGS: 385 16:09:19 -995.497453 0.257422 BFGS: 386 16:09:20 -995.500739 0.258555 BFGS: 387 16:09:20 -995.504058 0.259404 BFGS: 388 16:09:20 -995.507429 0.260533 BFGS: 389 16:09:21 -995.510831 0.261277 BFGS: 390 16:09:21 -995.514289 0.262403 BFGS: 391 16:09:21 -995.517776 0.263044 BFGS: 392 16:09:22 -995.521321 0.264164 BFGS: 393 16:09:22 -995.524894 0.264700 BFGS: 394 16:09:23 -995.528528 0.265815 BFGS: 395 16:09:23 -995.532187 0.266243 BFGS: 396 16:09:24 -995.535911 0.267357 BFGS: 397 16:09:24 -995.539658 0.267667 BFGS: 398 16:09:24 -995.543472 0.268792 BFGS: 399 16:09:25 -995.547308 0.268964 BFGS: 400 16:09:25 -995.551214 0.270125 BFGS: 401 16:09:26 -995.555138 0.270126 BFGS: 402 16:09:26 -995.559139 0.271360 BFGS: 403 16:09:26 -995.563151 0.271146 BFGS: 404 16:09:27 -995.567247 0.272496 BFGS: 405 16:09:27 -995.571346 0.272022 BFGS: 406 16:09:28 -995.575541 0.273525 BFGS: 407 16:09:28 -995.579727 0.272767 BFGS: 408 16:09:29 -995.584019 0.274414 BFGS: 409 16:09:29 -995.588294 0.273416 BFGS: 410 16:09:30 -995.592682 0.275111 BFGS: 411 16:09:30 -995.597049 0.274009 BFGS: 412 16:09:30 -995.601530 0.275581 BFGS: 413 16:09:31 -995.605993 0.274540 BFGS: 414 16:09:31 -995.610564 0.275848 BFGS: 415 16:09:32 -995.615129 0.274967 BFGS: 416 16:09:32 -995.619789 0.275959 BFGS: 417 16:09:32 -995.624456 0.275248 BFGS: 418 16:09:33 -995.629208 0.275945 BFGS: 419 16:09:33 -995.633976 0.275365 BFGS: 420 16:09:33 -995.638821 0.275813 BFGS: 421 16:09:33 -995.643692 0.275317 BFGS: 422 16:09:34 -995.648632 0.275559 BFGS: 423 16:09:34 -995.653597 0.275233 BFGS: 424 16:09:35 -995.658690 0.277871 BFGS: 425 16:09:35 -995.663760 0.276263 BFGS: 426 16:09:35 -995.668898 0.276483 BFGS: 427 16:09:36 -995.674086 0.275999 BFGS: 428 16:09:36 -995.679312 0.275471 BFGS: 429 16:09:37 -995.684608 0.275282 BFGS: 430 16:09:37 -995.689930 0.274472 BFGS: 431 16:09:38 -995.695329 0.274335 BFGS: 432 16:09:38 -995.700750 0.273355 BFGS: 433 16:09:38 -995.706253 0.273211 BFGS: 434 16:09:39 -995.711773 0.272078 BFGS: 435 16:09:39 -995.717379 0.271918 BFGS: 436 16:09:40 -995.722998 0.270622 BFGS: 437 16:09:40 -995.728709 0.270457 BFGS: 438 16:09:40 -995.734427 0.268976 BFGS: 439 16:09:41 -995.740243 0.268821 BFGS: 440 16:09:41 -995.746059 0.267130 BFGS: 441 16:09:41 -995.751981 0.267002 BFGS: 442 16:09:42 -995.757894 0.265074 BFGS: 443 16:09:42 -995.763923 0.264992 BFGS: 444 16:09:42 -995.769932 0.262800 BFGS: 445 16:09:42 -995.776068 0.262777 BFGS: 446 16:09:42 -995.782172 0.260305 BFGS: 447 16:09:43 -995.788416 0.260336 BFGS: 448 16:09:43 -995.794613 0.257585 BFGS: 449 16:09:43 -995.800964 0.257647 BFGS: 450 16:09:43 -995.807255 0.254639 BFGS: 451 16:09:43 -995.813711 0.254681 BFGS: 452 16:09:43 -995.820097 0.251460 BFGS: 453 16:09:44 -995.826656 0.251413 BFGS: 454 16:09:44 -995.833137 0.248032 BFGS: 455 16:09:44 -995.839796 0.247823 BFGS: 456 16:09:45 -995.846374 0.244328 BFGS: 457 16:09:45 -995.853130 0.243896 BFGS: 458 16:09:45 -995.859805 0.240312 BFGS: 459 16:09:46 -995.866657 0.239618 BFGS: 460 16:09:46 -995.873428 0.235946 BFGS: 461 16:09:46 -995.880374 0.234969 BFGS: 462 16:09:46 -995.887240 0.231187 BFGS: 463 16:09:47 -995.894279 0.229920 BFGS: 464 16:09:47 -995.901237 0.225992 BFGS: 465 16:09:47 -995.908368 0.224433 BFGS: 466 16:09:47 -995.915415 0.220307 BFGS: 467 16:09:47 -995.922638 0.218457 BFGS: 468 16:09:48 -995.929769 0.214069 BFGS: 469 16:09:48 -995.937084 0.211928 BFGS: 470 16:09:48 -995.944294 0.207198 BFGS: 471 16:09:49 -995.951699 0.204762 BFGS: 472 16:09:49 -995.958983 0.199586 BFGS: 473 16:09:49 -995.966477 0.196850 BFGS: 474 16:09:50 -995.973828 0.191088 BFGS: 475 16:09:50 -995.981413 0.188041 BFGS: 476 16:09:50 -995.988822 0.181491 BFGS: 477 16:09:50 -995.995941 0.178390 BFGS: 478 16:09:51 -996.002710 0.171543 BFGS: 479 16:09:51 -996.009095 0.168560 BFGS: 480 16:09:51 -996.015158 0.161466 BFGS: 481 16:09:51 -996.020867 0.158616 BFGS: 482 16:09:52 -996.026283 0.151230 BFGS: 483 16:09:52 -996.031373 0.148499 BFGS: 484 16:09:52 -996.036200 0.140803 BFGS: 485 16:09:52 -996.040730 0.138142 BFGS: 486 16:09:53 -996.045024 0.130144 BFGS: 487 16:09:53 -996.049052 0.127471 BFGS: 488 16:09:53 -996.052872 0.119201 BFGS: 489 16:09:53 -996.056456 0.116407 BFGS: 490 16:09:53 -996.059860 0.107898 BFGS: 491 16:09:54 -996.063060 0.104860 BFGS: 492 16:09:54 -996.066108 0.098139 BFGS: 493 16:09:54 -996.068983 0.098568 BFGS: 494 16:09:54 -996.071734 0.094178 BFGS: 495 16:09:54 -996.074326 0.092770 BFGS: 496 16:09:54 -996.076824 0.088682 BFGS: 497 16:09:54 -996.079219 0.085630 BFGS: 498 16:09:54 -996.081551 0.080670 BFGS: 499 16:09:55 -996.083624 0.076705 BFGS: 500 16:09:55 -996.085390 0.072476 BFGS: 501 16:09:55 -996.086914 0.068494 BFGS: 502 16:09:55 -996.088283 0.065000 BFGS: 503 16:09:55 -996.089527 0.061065 BFGS: 504 16:09:55 -996.090681 0.057939 BFGS: 505 16:09:55 -996.091759 0.054125 BFGS: 506 16:09:55 -996.092775 0.051177 BFGS: 507 16:09:56 -996.093738 0.047521 BFGS: 508 16:09:56 -996.094650 0.044667 BFGS: 509 16:09:56 -996.095518 0.041178 BFGS: 510 16:09:56 -996.096340 0.038386 BFGS: 511 16:09:56 -996.097121 0.035064 BFGS: 512 16:09:57 -996.097857 0.032331 BFGS: 513 16:09:57 -996.098551 0.029172 BFGS: 514 16:09:57 -996.099200 0.028545 BFGS: 515 16:09:57 -996.099804 0.028798 BFGS: 516 16:09:57 -996.100361 0.028846 BFGS: 517 16:09:57 -996.100870 0.029033 BFGS: 518 16:09:58 -996.101329 0.029064 BFGS: 519 16:09:58 -996.101736 0.029173 BFGS: 520 16:09:58 -996.102090 0.029145 BFGS: 521 16:09:59 -996.102387 0.029148 BFGS: 522 16:09:59 -996.102627 0.029001 BFGS: 523 16:09:59 -996.102805 0.028835 BFGS: 524 16:10:00 -996.102919 0.028412 BFGS: 525 16:10:00 -996.102963 0.027928 BFGS: 526 16:10:00 -996.102980 0.027476 BFGS: 527 16:10:00 -996.103034 0.026370 BFGS: 528 16:10:00 -996.103065 0.024884 BFGS: 529 16:10:00 -996.103101 0.024651 BFGS: 530 16:10:01 -996.103148 0.022239 BFGS: 531 16:10:01 -996.103241 0.021238 BFGS: 532 16:10:01 -996.103375 0.015515 BFGS: 533 16:10:01 -996.103485 0.013752 BFGS: 534 16:10:01 -996.103526 0.010545 BFGS: 535 16:10:01 -996.103537 0.011370 BFGS: 536 16:10:01 -996.103546 0.009599 BFGS: 537 16:10:02 -996.103562 0.007801 BFGS: 538 16:10:02 -996.103576 0.003867 BFGS: 539 16:10:02 -996.103583 0.002706 BFGS: 540 16:10:02 -996.103584 0.001567 BFGS: 541 16:10:02 -996.103585 0.000533 BFGS: 542 16:10:02 -996.103585 0.000328 BFGS: 543 16:10:03 -996.103585 0.000388 BFGS: 544 16:10:03 -996.103585 0.000227 BFGS: 545 16:10:03 -996.103585 0.000121 BFGS: 546 16:10:04 -996.103585 0.000054 BFGS: 547 16:10:04 -996.103585 0.000047 BFGS: 548 16:10:04 -996.103585 0.000021 BFGS: 549 16:10:05 -996.103585 0.000008 BFGS: 550 16:10:05 -996.103585 0.000007 BFGS: 551 16:10:05 -996.103585 0.000003 BFGS: 552 16:10:05 -996.103585 0.000001 BFGS: 553 16:10:06 -996.103585 0.000000 BFGS: 554 16:10:06 -996.103585 0.000000 BFGS: 555 16:10:06 -996.103585 0.000000 BFGS: 556 16:10:07 -996.103585 0.000000 BFGS: 557 16:10:07 -996.103585 0.000000 BFGS: 558 16:10:07 -996.103585 0.000000 BFGS: 559 16:10:07 -996.103585 0.000000 Minimization converged after 559 steps. Maximum force component: 6.557862429312118e-09 eV/Angstrom Maximum stress component: 1.6276797603952129e-10 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'] basis = [[3.11274606e-35 5.95731471e-01 8.62391489e-02] [1.41717613e-34 4.04268529e-01 8.62391489e-02] [0.00000000e+00 5.95731471e-01 9.13760851e-01] [0.00000000e+00 4.04268529e-01 9.13760851e-01] [5.00000000e-01 9.57314706e-02 5.86239149e-01] [5.00000000e-01 9.04268529e-01 5.86239149e-01] [5.00000000e-01 9.57314706e-02 4.13760851e-01] [5.00000000e-01 9.04268529e-01 4.13760851e-01] [7.52898126e-01 9.21260212e-01 1.94349764e-16] [2.47101874e-01 7.87397881e-02 1.94349764e-16] [2.47101874e-01 9.21260212e-01 1.94349764e-16] [7.52898126e-01 7.87397881e-02 1.94349764e-16] [2.52898126e-01 4.21260212e-01 5.00000000e-01] [7.47101874e-01 5.78739788e-01 5.00000000e-01] [7.47101874e-01 4.21260212e-01 5.00000000e-01] [2.52898126e-01 5.78739788e-01 5.00000000e-01] [9.43631920e-01 0.00000000e+00 4.04369259e-01] [5.63680802e-02 0.00000000e+00 4.04369259e-01] [5.63680802e-02 0.00000000e+00 5.95630741e-01] [9.43631920e-01 0.00000000e+00 5.95630741e-01] [4.43631920e-01 5.00000000e-01 9.04369259e-01] [5.56368080e-01 5.00000000e-01 9.04369259e-01] [5.56368080e-01 5.00000000e-01 9.56307406e-02] [4.43631920e-01 5.00000000e-01 9.56307406e-02] [3.15372029e-01 4.20604340e-01 7.52743327e-01] [6.84627971e-01 5.79395660e-01 7.52743327e-01] [6.84627971e-01 4.20604340e-01 2.47256673e-01] [3.15372029e-01 5.79395660e-01 2.47256673e-01] [8.15372029e-01 9.20604340e-01 2.52743327e-01] [1.84627971e-01 7.93956599e-02 2.52743327e-01] [1.84627971e-01 9.20604340e-01 7.47256673e-01] [8.15372029e-01 7.93956599e-02 7.47256673e-01] [6.84627971e-01 5.79395660e-01 2.47256673e-01] [3.15372029e-01 4.20604340e-01 2.47256673e-01] [3.15372029e-01 5.79395660e-01 7.52743327e-01] [6.84627971e-01 4.20604340e-01 7.52743327e-01] [1.84627971e-01 7.93956599e-02 7.47256673e-01] [8.15372029e-01 9.20604340e-01 7.47256673e-01] [8.15372029e-01 7.93956599e-02 2.52743327e-01] [1.84627971e-01 9.20604340e-01 2.52743327e-01] [3.96923211e-01 3.74373153e-01 8.32275996e-01] [6.03076789e-01 6.25626847e-01 8.32275996e-01] [6.03076789e-01 3.74373153e-01 1.67724004e-01] [3.96923211e-01 6.25626847e-01 1.67724004e-01] [8.96923211e-01 8.74373153e-01 3.32275996e-01] [1.03076789e-01 1.25626847e-01 3.32275996e-01] [1.03076789e-01 8.74373153e-01 6.67724004e-01] [8.96923211e-01 1.25626847e-01 6.67724004e-01] [6.03076789e-01 6.25626847e-01 1.67724004e-01] [3.96923211e-01 3.74373153e-01 1.67724004e-01] [3.96923211e-01 6.25626847e-01 8.32275996e-01] [6.03076789e-01 3.74373153e-01 8.32275996e-01] [1.03076789e-01 1.25626847e-01 6.67724004e-01] [8.96923211e-01 8.74373153e-01 6.67724004e-01] [8.96923211e-01 1.25626847e-01 3.32275996e-01] [1.03076789e-01 8.74373153e-01 3.32275996e-01] [2.84823449e-01 3.42322789e-01 6.25710725e-01] [7.15176551e-01 6.57677211e-01 6.25710725e-01] [7.15176551e-01 3.42322789e-01 3.74289275e-01] [2.84823449e-01 6.57677211e-01 3.74289275e-01] [7.84823449e-01 8.42322789e-01 1.25710725e-01] [2.15176551e-01 1.57677211e-01 1.25710725e-01] [2.15176551e-01 8.42322789e-01 8.74289275e-01] [7.84823449e-01 1.57677211e-01 8.74289275e-01] [7.15176551e-01 6.57677211e-01 3.74289275e-01] [2.84823449e-01 3.42322789e-01 3.74289275e-01] [2.84823449e-01 6.57677211e-01 6.25710725e-01] [7.15176551e-01 3.42322789e-01 6.25710725e-01] [2.15176551e-01 1.57677211e-01 8.74289275e-01] [7.84823449e-01 8.42322789e-01 8.74289275e-01] [7.84823449e-01 1.57677211e-01 1.25710725e-01] [2.15176551e-01 8.42322789e-01 1.25710725e-01] [4.48085675e-01 2.49564829e-01 7.82374198e-01] [5.51914325e-01 7.50435171e-01 7.82374198e-01] [5.51914325e-01 2.49564829e-01 2.17625802e-01] [4.48085675e-01 7.50435171e-01 2.17625802e-01] [9.48085675e-01 7.49564829e-01 2.82374198e-01] [5.19143252e-02 2.50435171e-01 2.82374198e-01] [5.19143252e-02 7.49564829e-01 7.17625802e-01] [9.48085675e-01 2.50435171e-01 7.17625802e-01] [5.51914325e-01 7.50435171e-01 2.17625802e-01] [4.48085675e-01 2.49564829e-01 2.17625802e-01] [4.48085675e-01 7.50435171e-01 7.82374198e-01] [5.51914325e-01 2.49564829e-01 7.82374198e-01] [5.19143252e-02 2.50435171e-01 7.17625802e-01] [9.48085675e-01 7.49564829e-01 7.17625802e-01] [9.48085675e-01 2.50435171e-01 2.82374198e-01] [5.19143252e-02 7.49564829e-01 2.82374198e-01] [3.37286473e-01 2.15115418e-01 5.78661284e-01] [6.62713527e-01 7.84884582e-01 5.78661284e-01] [6.62713527e-01 2.15115418e-01 4.21338716e-01] [3.37286473e-01 7.84884582e-01 4.21338716e-01] [8.37286473e-01 7.15115418e-01 7.86612841e-02] [1.62713527e-01 2.84884582e-01 7.86612841e-02] [1.62713527e-01 7.15115418e-01 9.21338716e-01] [8.37286473e-01 2.84884582e-01 9.21338716e-01] [6.62713527e-01 7.84884582e-01 4.21338716e-01] [3.37286473e-01 2.15115418e-01 4.21338716e-01] [3.37286473e-01 7.84884582e-01 5.78661284e-01] [6.62713527e-01 2.15115418e-01 5.78661284e-01] [1.62713527e-01 2.84884582e-01 9.21338716e-01] [8.37286473e-01 7.15115418e-01 9.21338716e-01] [8.37286473e-01 2.84884582e-01 7.86612841e-02] [1.62713527e-01 7.15115418e-01 7.86612841e-02] [4.18405070e-01 1.68106994e-01 6.58066932e-01] [5.81594930e-01 8.31893006e-01 6.58066932e-01] [5.81594930e-01 1.68106994e-01 3.41933068e-01] [4.18405070e-01 8.31893006e-01 3.41933068e-01] [9.18405070e-01 6.68106994e-01 1.58066932e-01] [8.15949305e-02 3.31893006e-01 1.58066932e-01] [8.15949305e-02 6.68106994e-01 8.41933068e-01] [9.18405070e-01 3.31893006e-01 8.41933068e-01] [5.81594930e-01 8.31893006e-01 3.41933068e-01] [4.18405070e-01 1.68106994e-01 3.41933068e-01] [4.18405070e-01 8.31893006e-01 6.58066932e-01] [5.81594930e-01 1.68106994e-01 6.58066932e-01] [8.15949305e-02 3.31893006e-01 8.41933068e-01] [9.18405070e-01 6.68106994e-01 8.41933068e-01] [9.18405070e-01 3.31893006e-01 1.58066932e-01] [8.15949305e-02 6.68106994e-01 1.58066932e-01]] cellpar = Cell([[14.198003760843699, 0.0, 0.0], [0.0, 9.253453034736713, -3.1322436977207946e-34], [0.0, 2.278002666564857e-31, 9.343040528646107]]) forces = [[ 0.00000000e+00 4.05114281e-09 6.82957919e-10] [ 0.00000000e+00 -4.05114281e-09 6.82957919e-10] [ 0.00000000e+00 4.05114281e-09 -6.82957919e-10] [ 0.00000000e+00 -4.05114281e-09 -6.82957919e-10] [ 0.00000000e+00 4.05114281e-09 6.82957919e-10] [ 0.00000000e+00 -4.05114281e-09 6.82957919e-10] [-2.80006252e-30 4.05114281e-09 -6.82957919e-10] [ 0.00000000e+00 -4.05114281e-09 -6.82957919e-10] [-1.21636414e-09 1.08151406e-09 -3.66086648e-44] [ 1.21636414e-09 -1.08151406e-09 3.66086648e-44] [ 1.21636414e-09 1.08151406e-09 -3.66086648e-44] [-1.21636414e-09 -1.08151406e-09 3.66086648e-44] [-1.21636414e-09 1.08151406e-09 8.29165434e-30] [ 1.21636414e-09 -1.08151406e-09 3.66086648e-44] [ 1.21636414e-09 1.08151406e-09 -3.66086648e-44] [-1.21636414e-09 -1.08151406e-09 3.66086648e-44] [ 3.30562655e-10 3.55826088e-41 1.45939143e-09] [-3.30562655e-10 3.55826088e-41 1.45939143e-09] [-3.30562655e-10 -3.55826088e-41 -1.45939143e-09] [ 3.30562655e-10 -3.55826088e-41 -1.45939143e-09] [ 3.30562655e-10 3.55826088e-41 1.45939143e-09] [-3.30562655e-10 3.55826088e-41 1.45939143e-09] [-3.30562655e-10 -3.55826088e-41 -1.45939143e-09] [ 3.30562655e-10 -3.55826088e-41 -1.45939143e-09] [-5.69449250e-10 3.23164249e-10 1.57715804e-09] [ 5.69449250e-10 -3.23164249e-10 1.57715804e-09] [ 5.69449250e-10 3.23164249e-10 -1.57715804e-09] [-5.69449250e-10 -3.23164249e-10 -1.57715804e-09] [-5.69449250e-10 3.23164249e-10 1.57715804e-09] [ 5.69449250e-10 -3.23164249e-10 1.57715804e-09] [ 5.69449250e-10 3.23164249e-10 -1.57715804e-09] [-5.69449250e-10 -3.23164249e-10 -1.57715804e-09] [ 5.69449250e-10 -3.23164249e-10 -1.57715804e-09] [-5.69449250e-10 3.23164249e-10 -1.57715804e-09] [-5.69449250e-10 -3.23164249e-10 1.57715804e-09] [ 5.69449250e-10 3.23164249e-10 1.57715804e-09] [ 5.69449250e-10 -3.23164249e-10 -1.57715804e-09] [-5.69449250e-10 3.23164249e-10 -1.57715804e-09] [-5.69449250e-10 -3.23164249e-10 1.57715804e-09] [ 5.69449250e-10 3.23164249e-10 1.57715804e-09] [ 3.61782580e-10 -2.07706122e-09 3.79702020e-10] [-3.61782580e-10 2.07706122e-09 3.79702020e-10] [-3.61782580e-10 -2.07706122e-09 -3.79702020e-10] [ 3.61782580e-10 2.07706122e-09 -3.79702020e-10] [ 3.61782580e-10 -2.07706122e-09 3.79702020e-10] [-3.61782580e-10 2.07706122e-09 3.79702020e-10] [-3.61782580e-10 -2.07706122e-09 -3.79702020e-10] [ 3.61782580e-10 2.07706122e-09 -3.79702020e-10] [-3.61782580e-10 2.07706122e-09 -3.79702020e-10] [ 3.61782580e-10 -2.07706122e-09 -3.79702020e-10] [ 3.61782580e-10 2.07706122e-09 3.79702020e-10] [-3.61782580e-10 -2.07706122e-09 3.79702020e-10] [-3.61782580e-10 2.07706122e-09 -3.79702020e-10] [ 3.61782580e-10 -2.07706122e-09 -3.79702020e-10] [ 3.61782580e-10 2.07706122e-09 3.79702020e-10] [-3.61782580e-10 -2.07706122e-09 3.79702020e-10] [-4.98456486e-09 -1.09271421e-09 1.52875886e-09] [ 4.98456486e-09 1.09271421e-09 1.52875886e-09] [ 4.98456486e-09 -1.09271421e-09 -1.52875886e-09] [-4.98456486e-09 1.09271421e-09 -1.52875886e-09] [-4.98456486e-09 -1.09271421e-09 1.52875886e-09] [ 4.98456486e-09 1.09271421e-09 1.52875886e-09] [ 4.98456486e-09 -1.09271421e-09 -1.52875886e-09] [-4.98456486e-09 1.09271421e-09 -1.52875886e-09] [ 4.98456486e-09 1.09271421e-09 -1.52875886e-09] [-4.98456486e-09 -1.09271421e-09 -1.52875886e-09] [-4.98456486e-09 1.09271421e-09 1.52875886e-09] [ 4.98456486e-09 -1.09271421e-09 1.52875886e-09] [ 4.98456486e-09 1.09271421e-09 -1.52875886e-09] [-4.98456486e-09 -1.09271421e-09 -1.52875886e-09] [-4.98456486e-09 1.09271421e-09 1.52875886e-09] [ 4.98456486e-09 -1.09271421e-09 1.52875886e-09] [-2.88626570e-10 -2.33502649e-09 -3.20522702e-09] [ 2.88626570e-10 2.33502649e-09 -3.20522702e-09] [ 2.88626570e-10 -2.33502649e-09 3.20522702e-09] [-2.88626570e-10 2.33502649e-09 3.20522702e-09] [-2.88626570e-10 -2.33502649e-09 -3.20522702e-09] [ 2.88626570e-10 2.33502649e-09 -3.20522702e-09] [ 2.88626570e-10 -2.33502649e-09 3.20522702e-09] [-2.88626570e-10 2.33502649e-09 3.20522702e-09] [ 2.88626570e-10 2.33502649e-09 3.20522702e-09] [-2.88626570e-10 -2.33502649e-09 3.20522702e-09] [-2.88626570e-10 2.33502649e-09 -3.20522702e-09] [ 2.88626570e-10 -2.33502649e-09 -3.20522702e-09] [ 2.88626570e-10 2.33502649e-09 3.20522702e-09] [-2.88626570e-10 -2.33502649e-09 3.20522702e-09] [-2.88626570e-10 2.33502649e-09 -3.20522702e-09] [ 2.88626570e-10 -2.33502649e-09 -3.20522702e-09] [ 6.55786243e-09 -3.62368548e-09 1.75908844e-09] [-6.55786243e-09 3.62368548e-09 1.75908844e-09] [-6.55786243e-09 -3.62368548e-09 -1.75908844e-09] [ 6.55786243e-09 3.62368548e-09 -1.75908844e-09] [ 6.55786243e-09 -3.62368548e-09 1.75908844e-09] [-6.55786243e-09 3.62368548e-09 1.75908844e-09] [-6.55786243e-09 -3.62368548e-09 -1.75908844e-09] [ 6.55786243e-09 3.62368548e-09 -1.75908844e-09] [-6.55786243e-09 3.62368548e-09 -1.75908844e-09] [ 6.55786243e-09 -3.62368548e-09 -1.75908844e-09] [ 6.55786243e-09 3.62368548e-09 1.75908844e-09] [-6.55786243e-09 -3.62368548e-09 1.75908844e-09] [-6.55786243e-09 3.62368548e-09 -1.75908844e-09] [ 6.55786243e-09 -3.62368548e-09 -1.75908844e-09] [ 6.55786243e-09 3.62368548e-09 1.75908844e-09] [-6.55786243e-09 -3.62368548e-09 1.75908844e-09] [ 4.02845394e-09 -2.36907982e-10 -1.51627396e-10] [-4.02845394e-09 2.36907982e-10 -1.51627396e-10] [-4.02845394e-09 -2.36907982e-10 1.51627396e-10] [ 4.02845394e-09 2.36907982e-10 1.51627396e-10] [ 4.02845394e-09 -2.36907982e-10 -1.51627396e-10] [-4.02845394e-09 2.36907982e-10 -1.51627396e-10] [-4.02845394e-09 -2.36907982e-10 1.51627396e-10] [ 4.02845394e-09 2.36907982e-10 1.51627396e-10] [-4.02845394e-09 2.36907982e-10 1.51627396e-10] [ 4.02845394e-09 -2.36907982e-10 1.51627396e-10] [ 4.02845394e-09 2.36907982e-10 -1.51627396e-10] [-4.02845394e-09 -2.36907982e-10 -1.51627396e-10] [-4.02845394e-09 2.36907982e-10 1.51627396e-10] [ 4.02845394e-09 -2.36907982e-10 1.51627396e-10] [ 4.02845394e-09 2.36907982e-10 -1.51627396e-10] [-4.02845394e-09 -2.36907982e-10 -1.51627396e-10]] stress = [ 1.10227903e-12 -1.62767976e-10 -1.19148329e-10 1.82489706e-32 0.00000000e+00 0.00000000e+00] energy per atom = -8.126117004360447 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0