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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_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 16:05:42 -825.172722 1.449099 BFGS: 1 16:05:42 -826.003659 0.724084 BFGS: 2 16:05:42 -826.197063 0.483744 BFGS: 3 16:05:42 -826.380003 0.319409 BFGS: 4 16:05:43 -826.539881 0.275793 BFGS: 5 16:05:43 -826.592956 0.144673 BFGS: 6 16:05:43 -826.604618 0.106722 BFGS: 7 16:05:43 -826.613508 0.102232 BFGS: 8 16:05:44 -826.624872 0.102783 BFGS: 9 16:05:45 -826.637732 0.095511 BFGS: 10 16:05:46 -826.645235 0.097632 BFGS: 11 16:05:46 -826.653430 0.104772 BFGS: 12 16:05:47 -826.658740 0.106858 BFGS: 13 16:05:48 -826.661586 0.103898 BFGS: 14 16:05:49 -826.663432 0.097670 BFGS: 15 16:05:50 -826.665128 0.088251 BFGS: 16 16:05:51 -826.666413 0.080503 BFGS: 17 16:05:52 -826.667094 0.077280 BFGS: 18 16:05:53 -826.667975 0.077166 BFGS: 19 16:05:54 -826.669534 0.078388 BFGS: 20 16:05:54 -826.672682 0.083352 BFGS: 21 16:05:55 -826.676538 0.088863 BFGS: 22 16:05:56 -826.680282 0.091698 BFGS: 23 16:05:57 -826.684329 0.109850 BFGS: 24 16:05:58 -826.688782 0.114701 BFGS: 25 16:05:59 -826.693531 0.111424 BFGS: 26 16:06:00 -826.698445 0.104257 BFGS: 27 16:06:00 -826.703430 0.095366 BFGS: 28 16:06:01 -826.708419 0.085867 BFGS: 29 16:06:02 -826.713366 0.080944 BFGS: 30 16:06:02 -826.718240 0.079552 BFGS: 31 16:06:03 -826.723013 0.077487 BFGS: 32 16:06:03 -826.727665 0.074904 BFGS: 33 16:06:04 -826.732175 0.071896 BFGS: 34 16:06:05 -826.736524 0.068517 BFGS: 35 16:06:06 -826.740688 0.064800 BFGS: 36 16:06:06 -826.744647 0.060767 BFGS: 37 16:06:07 -826.748378 0.056432 BFGS: 38 16:06:08 -826.751856 0.051804 BFGS: 39 16:06:08 -826.755058 0.050433 BFGS: 40 16:06:09 -826.757959 0.051239 BFGS: 41 16:06:09 -826.760537 0.052073 BFGS: 42 16:06:10 -826.762766 0.052935 BFGS: 43 16:06:10 -826.764624 0.053823 BFGS: 44 16:06:10 -826.766087 0.054740 BFGS: 45 16:06:11 -826.767132 0.055689 BFGS: 46 16:06:12 -826.767738 0.056684 BFGS: 47 16:06:13 -826.767923 0.057216 BFGS: 48 16:06:13 -826.768087 0.057483 BFGS: 49 16:06:14 -826.768593 0.057961 BFGS: 50 16:06:15 -826.769292 0.058208 BFGS: 51 16:06:15 -826.770455 0.058167 BFGS: 52 16:06:16 -826.771842 0.057908 BFGS: 53 16:06:17 -826.773832 0.057573 BFGS: 54 16:06:18 -826.776745 0.066224 BFGS: 55 16:06:19 -826.780077 0.073134 BFGS: 56 16:06:20 -826.783144 0.077716 BFGS: 57 16:06:20 -826.786104 0.081070 BFGS: 58 16:06:21 -826.789015 0.083681 BFGS: 59 16:06:21 -826.791903 0.085800 BFGS: 60 16:06:22 -826.794781 0.087569 BFGS: 61 16:06:22 -826.797654 0.089080 BFGS: 62 16:06:23 -826.800526 0.090392 BFGS: 63 16:06:23 -826.803399 0.091547 BFGS: 64 16:06:23 -826.806274 0.092575 BFGS: 65 16:06:24 -826.809152 0.093501 BFGS: 66 16:06:24 -826.812032 0.094340 BFGS: 67 16:06:25 -826.814916 0.095108 BFGS: 68 16:06:25 -826.817803 0.095814 BFGS: 69 16:06:25 -826.820694 0.096468 BFGS: 70 16:06:25 -826.823587 0.097077 BFGS: 71 16:06:26 -826.826484 0.097647 BFGS: 72 16:06:27 -826.829384 0.098184 BFGS: 73 16:06:27 -826.832287 0.098691 BFGS: 74 16:06:28 -826.835193 0.099173 BFGS: 75 16:06:28 -826.838102 0.099632 BFGS: 76 16:06:28 -826.841014 0.100072 BFGS: 77 16:06:29 -826.843928 0.100495 BFGS: 78 16:06:30 -826.846845 0.100902 BFGS: 79 16:06:30 -826.849764 0.101297 BFGS: 80 16:06:31 -826.852686 0.101681 BFGS: 81 16:06:31 -826.855610 0.102055 BFGS: 82 16:06:31 -826.858536 0.102420 BFGS: 83 16:06:31 -826.861464 0.102779 BFGS: 84 16:06:31 -826.864394 0.103131 BFGS: 85 16:06:32 -826.867325 0.103480 BFGS: 86 16:06:32 -826.870257 0.103828 BFGS: 87 16:06:32 -826.873186 0.104161 BFGS: 88 16:06:33 -826.876119 0.104456 BFGS: 89 16:06:33 -826.879046 0.104726 BFGS: 90 16:06:34 -826.881966 0.104980 BFGS: 91 16:06:34 -826.884878 0.105223 BFGS: 92 16:06:35 -826.887781 0.105456 BFGS: 93 16:06:36 -826.890677 0.105683 BFGS: 94 16:06:36 -826.893564 0.105903 BFGS: 95 16:06:37 -826.896444 0.106116 BFGS: 96 16:06:37 -826.899317 0.106325 BFGS: 97 16:06:38 -826.902183 0.106529 BFGS: 98 16:06:38 -826.905042 0.106729 BFGS: 99 16:06:39 -826.907894 0.106926 BFGS: 100 16:06:39 -826.910740 0.107119 BFGS: 101 16:06:40 -826.913580 0.107310 BFGS: 102 16:06:40 -826.916414 0.107498 BFGS: 103 16:06:41 -826.919243 0.107684 BFGS: 104 16:06:41 -826.922066 0.107868 BFGS: 105 16:06:41 -826.924884 0.108051 BFGS: 106 16:06:42 -826.927697 0.108232 BFGS: 107 16:06:42 -826.930505 0.108411 BFGS: 108 16:06:43 -826.933309 0.108590 BFGS: 109 16:06:43 -826.936108 0.108768 BFGS: 110 16:06:44 -826.938904 0.108946 BFGS: 111 16:06:45 -826.941695 0.109123 BFGS: 112 16:06:45 -826.944483 0.109300 BFGS: 113 16:06:46 -826.947267 0.109476 BFGS: 114 16:06:46 -826.950048 0.109653 BFGS: 115 16:06:47 -826.952826 0.109830 BFGS: 116 16:06:48 -826.955601 0.110007 BFGS: 117 16:06:48 -826.958373 0.110185 BFGS: 118 16:06:49 -826.961143 0.110363 BFGS: 119 16:06:49 -826.963910 0.110542 BFGS: 120 16:06:50 -826.966675 0.110721 BFGS: 121 16:06:51 -826.969438 0.110901 BFGS: 122 16:06:52 -826.972200 0.111082 BFGS: 123 16:06:52 -826.974959 0.111264 BFGS: 124 16:06:53 -826.977718 0.111447 BFGS: 125 16:06:53 -826.980474 0.111631 BFGS: 126 16:06:54 -826.983230 0.111816 BFGS: 127 16:06:54 -826.985985 0.112002 BFGS: 128 16:06:55 -826.988739 0.112189 BFGS: 129 16:06:55 -826.991492 0.112377 BFGS: 130 16:06:55 -826.994244 0.112566 BFGS: 131 16:06:56 -826.996997 0.112757 BFGS: 132 16:06:56 -826.999749 0.112948 BFGS: 133 16:06:56 -827.002500 0.113141 BFGS: 134 16:06:56 -827.005252 0.113335 BFGS: 135 16:06:57 -827.008004 0.113531 BFGS: 136 16:06:57 -827.010756 0.113727 BFGS: 137 16:06:57 -827.013508 0.113924 BFGS: 138 16:06:58 -827.016261 0.114123 BFGS: 139 16:06:58 -827.019014 0.114323 BFGS: 140 16:06:59 -827.021768 0.114524 BFGS: 141 16:06:59 -827.024523 0.114724 BFGS: 142 16:07:00 -827.027280 0.114922 BFGS: 143 16:07:00 -827.030038 0.115117 BFGS: 144 16:07:01 -827.032798 0.115307 BFGS: 145 16:07:01 -827.035560 0.115494 BFGS: 146 16:07:02 -827.038324 0.115678 BFGS: 147 16:07:02 -827.041091 0.115857 BFGS: 148 16:07:03 -827.043859 0.116033 BFGS: 149 16:07:04 -827.046630 0.116207 BFGS: 150 16:07:05 -827.049404 0.116377 BFGS: 151 16:07:05 -827.052179 0.116544 BFGS: 152 16:07:06 -827.054958 0.116708 BFGS: 153 16:07:07 -827.057737 0.116870 BFGS: 154 16:07:07 -827.060511 0.117018 BFGS: 155 16:07:08 -827.063287 0.117098 BFGS: 156 16:07:08 -827.066057 0.117140 BFGS: 157 16:07:09 -827.068819 0.117165 BFGS: 158 16:07:10 -827.071571 0.117181 BFGS: 159 16:07:10 -827.074313 0.117188 BFGS: 160 16:07:11 -827.077045 0.117189 BFGS: 161 16:07:11 -827.079767 0.117183 BFGS: 162 16:07:12 -827.082480 0.117172 BFGS: 163 16:07:13 -827.085183 0.117156 BFGS: 164 16:07:14 -827.087877 0.117134 BFGS: 165 16:07:14 -827.090563 0.117108 BFGS: 166 16:07:15 -827.093240 0.117077 BFGS: 167 16:07:16 -827.095908 0.117043 BFGS: 168 16:07:17 -827.098569 0.117005 BFGS: 169 16:07:17 -827.101221 0.116964 BFGS: 170 16:07:18 -827.103866 0.116921 BFGS: 171 16:07:19 -827.106503 0.116875 BFGS: 172 16:07:19 -827.109132 0.116827 BFGS: 173 16:07:20 -827.111755 0.116778 BFGS: 174 16:07:21 -827.114370 0.116727 BFGS: 175 16:07:21 -827.116979 0.116676 BFGS: 176 16:07:22 -827.119581 0.116623 BFGS: 177 16:07:22 -827.122176 0.116570 BFGS: 178 16:07:23 -827.124765 0.116517 BFGS: 179 16:07:24 -827.127348 0.116463 BFGS: 180 16:07:25 -827.129926 0.116410 BFGS: 181 16:07:25 -827.132497 0.116357 BFGS: 182 16:07:26 -827.135063 0.116304 BFGS: 183 16:07:27 -827.137623 0.116252 BFGS: 184 16:07:27 -827.140178 0.116200 BFGS: 185 16:07:28 -827.142728 0.116149 BFGS: 186 16:07:29 -827.145268 0.116093 BFGS: 187 16:07:29 -827.147805 0.115991 BFGS: 188 16:07:30 -827.150333 0.115861 BFGS: 189 16:07:30 -827.152851 0.115715 BFGS: 190 16:07:31 -827.155359 0.115560 BFGS: 191 16:07:31 -827.157857 0.115400 BFGS: 192 16:07:32 -827.160344 0.115236 BFGS: 193 16:07:32 -827.162822 0.115071 BFGS: 194 16:07:33 -827.165290 0.114904 BFGS: 195 16:07:33 -827.167749 0.114737 BFGS: 196 16:07:34 -827.170199 0.114570 BFGS: 197 16:07:34 -827.172640 0.114404 BFGS: 198 16:07:35 -827.175074 0.114239 BFGS: 199 16:07:35 -827.177500 0.114077 BFGS: 200 16:07:36 -827.179919 0.113917 BFGS: 201 16:07:37 -827.182330 0.113760 BFGS: 202 16:07:37 -827.184735 0.113606 BFGS: 203 16:07:38 -827.187134 0.113456 BFGS: 204 16:07:38 -827.189526 0.113310 BFGS: 205 16:07:39 -827.191913 0.113168 BFGS: 206 16:07:39 -827.194295 0.113031 BFGS: 207 16:07:40 -827.196672 0.112898 BFGS: 208 16:07:40 -827.199044 0.112771 BFGS: 209 16:07:41 -827.201412 0.112650 BFGS: 210 16:07:41 -827.203776 0.112534 BFGS: 211 16:07:42 -827.206136 0.112424 BFGS: 212 16:07:42 -827.208493 0.112320 BFGS: 213 16:07:43 -827.210847 0.112222 BFGS: 214 16:07:43 -827.213198 0.112131 BFGS: 215 16:07:44 -827.215546 0.112046 BFGS: 216 16:07:45 -827.217893 0.111968 BFGS: 217 16:07:45 -827.220237 0.111897 BFGS: 218 16:07:46 -827.222581 0.111832 BFGS: 219 16:07:46 -827.224922 0.111774 BFGS: 220 16:07:47 -827.227263 0.111723 BFGS: 221 16:07:48 -827.229603 0.111679 BFGS: 222 16:07:48 -827.231943 0.111642 BFGS: 223 16:07:49 -827.234282 0.111612 BFGS: 224 16:07:49 -827.236621 0.111588 BFGS: 225 16:07:50 -827.238961 0.111565 BFGS: 226 16:07:51 -827.241303 0.111539 BFGS: 227 16:07:52 -827.243648 0.111510 BFGS: 228 16:07:53 -827.245994 0.111475 BFGS: 229 16:07:53 -827.248344 0.111436 BFGS: 230 16:07:54 -827.250696 0.111392 BFGS: 231 16:07:54 -827.253052 0.111343 BFGS: 232 16:07:55 -827.255411 0.111291 BFGS: 233 16:07:55 -827.257773 0.111235 BFGS: 234 16:07:56 -827.260140 0.111176 BFGS: 235 16:07:56 -827.262510 0.111114 BFGS: 236 16:07:57 -827.264883 0.111051 BFGS: 237 16:07:57 -827.267261 0.110985 BFGS: 238 16:07:58 -827.269643 0.110919 BFGS: 239 16:07:58 -827.272029 0.110852 BFGS: 240 16:07:59 -827.274419 0.110786 BFGS: 241 16:07:59 -827.276813 0.110720 BFGS: 242 16:08:00 -827.279211 0.110655 BFGS: 243 16:08:00 -827.281613 0.110593 BFGS: 244 16:08:01 -827.284020 0.110532 BFGS: 245 16:08:02 -827.286430 0.110475 BFGS: 246 16:08:02 -827.288844 0.110422 BFGS: 247 16:08:03 -827.291261 0.110374 BFGS: 248 16:08:03 -827.293675 0.110344 BFGS: 249 16:08:04 -827.296086 0.110327 BFGS: 250 16:08:04 -827.298494 0.110306 BFGS: 251 16:08:04 -827.300898 0.110281 BFGS: 252 16:08:04 -827.303298 0.110406 BFGS: 253 16:08:04 -827.305694 0.110848 BFGS: 254 16:08:04 -827.308086 0.111288 BFGS: 255 16:08:05 -827.310474 0.111725 BFGS: 256 16:08:05 -827.312858 0.112162 BFGS: 257 16:08:05 -827.315238 0.112597 BFGS: 258 16:08:05 -827.317614 0.113031 BFGS: 259 16:08:06 -827.319985 0.113463 BFGS: 260 16:08:06 -827.322352 0.113894 BFGS: 261 16:08:06 -827.324716 0.114322 BFGS: 262 16:08:06 -827.327075 0.114748 BFGS: 263 16:08:06 -827.329430 0.115172 BFGS: 264 16:08:06 -827.331781 0.115594 BFGS: 265 16:08:07 -827.334129 0.116016 BFGS: 266 16:08:07 -827.336472 0.116436 BFGS: 267 16:08:07 -827.338812 0.116855 BFGS: 268 16:08:08 -827.341148 0.117273 BFGS: 269 16:08:08 -827.343480 0.117692 BFGS: 270 16:08:08 -827.345808 0.118109 BFGS: 271 16:08:09 -827.348132 0.118527 BFGS: 272 16:08:09 -827.350452 0.118945 BFGS: 273 16:08:10 -827.352767 0.119364 BFGS: 274 16:08:10 -827.355079 0.119782 BFGS: 275 16:08:11 -827.357385 0.120202 BFGS: 276 16:08:11 -827.359688 0.120623 BFGS: 277 16:08:12 -827.361985 0.121045 BFGS: 278 16:08:13 -827.364277 0.121468 BFGS: 279 16:08:13 -827.366564 0.121893 BFGS: 280 16:08:14 -827.368845 0.122319 BFGS: 281 16:08:14 -827.371121 0.122748 BFGS: 282 16:08:14 -827.373390 0.123179 BFGS: 283 16:08:15 -827.375653 0.123612 BFGS: 284 16:08:16 -827.377908 0.124047 BFGS: 285 16:08:16 -827.380157 0.124486 BFGS: 286 16:08:17 -827.382398 0.124927 BFGS: 287 16:08:17 -827.384631 0.125371 BFGS: 288 16:08:18 -827.386855 0.125819 BFGS: 289 16:08:18 -827.389071 0.126270 BFGS: 290 16:08:18 -827.391277 0.126724 BFGS: 291 16:08:19 -827.393473 0.127182 BFGS: 292 16:08:19 -827.395658 0.127642 BFGS: 293 16:08:20 -827.397834 0.128100 BFGS: 294 16:08:20 -827.399998 0.128555 BFGS: 295 16:08:21 -827.402151 0.129006 BFGS: 296 16:08:21 -827.404293 0.129454 BFGS: 297 16:08:22 -827.406423 0.129899 BFGS: 298 16:08:22 -827.408543 0.130341 BFGS: 299 16:08:23 -827.410651 0.130780 BFGS: 300 16:08:23 -827.412747 0.131217 BFGS: 301 16:08:23 -827.414832 0.131650 BFGS: 302 16:08:24 -827.416906 0.132082 BFGS: 303 16:08:24 -827.418967 0.132510 BFGS: 304 16:08:24 -827.421018 0.132937 BFGS: 305 16:08:25 -827.423056 0.133361 BFGS: 306 16:08:25 -827.425083 0.133784 BFGS: 307 16:08:26 -827.427097 0.134204 BFGS: 308 16:08:26 -827.429100 0.134622 BFGS: 309 16:08:27 -827.431091 0.135039 BFGS: 310 16:08:27 -827.433069 0.135453 BFGS: 311 16:08:27 -827.435035 0.135868 BFGS: 312 16:08:28 -827.436987 0.136292 BFGS: 313 16:08:28 -827.438926 0.136717 BFGS: 314 16:08:29 -827.440852 0.137142 BFGS: 315 16:08:29 -827.442762 0.137567 BFGS: 316 16:08:30 -827.444657 0.137990 BFGS: 317 16:08:30 -827.446537 0.138410 BFGS: 318 16:08:31 -827.448401 0.138829 BFGS: 319 16:08:31 -827.450249 0.139245 BFGS: 320 16:08:32 -827.452082 0.139658 BFGS: 321 16:08:32 -827.453898 0.140069 BFGS: 322 16:08:32 -827.455699 0.140477 BFGS: 323 16:08:33 -827.457484 0.140883 BFGS: 324 16:08:33 -827.459252 0.141286 BFGS: 325 16:08:33 -827.461005 0.141687 BFGS: 326 16:08:34 -827.462741 0.142084 BFGS: 327 16:08:34 -827.464461 0.142479 BFGS: 328 16:08:35 -827.466166 0.142872 BFGS: 329 16:08:35 -827.467853 0.143262 BFGS: 330 16:08:36 -827.469525 0.143649 BFGS: 331 16:08:36 -827.471180 0.144033 BFGS: 332 16:08:36 -827.472819 0.144414 BFGS: 333 16:08:36 -827.474442 0.144793 BFGS: 334 16:08:36 -827.476049 0.145168 BFGS: 335 16:08:36 -827.477639 0.145540 BFGS: 336 16:08:37 -827.479212 0.145909 BFGS: 337 16:08:37 -827.480770 0.146275 BFGS: 338 16:08:37 -827.482311 0.146638 BFGS: 339 16:08:37 -827.483836 0.146997 BFGS: 340 16:08:37 -827.485344 0.147353 BFGS: 341 16:08:37 -827.486837 0.147704 BFGS: 342 16:08:38 -827.488313 0.148052 BFGS: 343 16:08:38 -827.489773 0.148396 BFGS: 344 16:08:38 -827.491216 0.148736 BFGS: 345 16:08:38 -827.492644 0.149071 BFGS: 346 16:08:38 -827.494050 0.149407 BFGS: 347 16:08:38 -827.495444 0.149766 BFGS: 348 16:08:38 -827.496821 0.150121 BFGS: 349 16:08:39 -827.498180 0.150467 BFGS: 350 16:08:39 -827.499521 0.150802 BFGS: 351 16:08:39 -827.500844 0.151124 BFGS: 352 16:08:39 -827.502150 0.151433 BFGS: 353 16:08:39 -827.503438 0.151728 BFGS: 354 16:08:39 -827.504710 0.152009 BFGS: 355 16:08:40 -827.505963 0.152287 BFGS: 356 16:08:40 -827.507205 0.152571 BFGS: 357 16:08:40 -827.508436 0.152834 BFGS: 358 16:08:40 -827.509657 0.153071 BFGS: 359 16:08:40 -827.510867 0.153279 BFGS: 360 16:08:40 -827.512070 0.153456 BFGS: 361 16:08:41 -827.513267 0.153600 BFGS: 362 16:08:41 -827.514460 0.153711 BFGS: 363 16:08:41 -827.515651 0.153790 BFGS: 364 16:08:41 -827.516847 0.153832 BFGS: 365 16:08:41 -827.518050 0.153835 BFGS: 366 16:08:41 -827.519265 0.153795 BFGS: 367 16:08:41 -827.520492 0.153711 BFGS: 368 16:08:42 -827.521737 0.153580 BFGS: 369 16:08:42 -827.523003 0.153400 BFGS: 370 16:08:42 -827.524294 0.153168 BFGS: 371 16:08:42 -827.525615 0.152881 BFGS: 372 16:08:42 -827.526970 0.152536 BFGS: 373 16:08:43 -827.528364 0.152128 BFGS: 374 16:08:43 -827.529803 0.151655 BFGS: 375 16:08:43 -827.531292 0.151110 BFGS: 376 16:08:43 -827.532839 0.150488 BFGS: 377 16:08:43 -827.534449 0.149783 BFGS: 378 16:08:43 -827.536130 0.148988 BFGS: 379 16:08:44 -827.537892 0.148092 BFGS: 380 16:08:44 -827.539744 0.147085 BFGS: 381 16:08:44 -827.541697 0.145954 BFGS: 382 16:08:44 -827.543766 0.144681 BFGS: 383 16:08:44 -827.545966 0.143246 BFGS: 384 16:08:45 -827.548318 0.141618 BFGS: 385 16:08:45 -827.550850 0.139758 BFGS: 386 16:08:45 -827.553598 0.137611 BFGS: 387 16:08:46 -827.556613 0.135088 BFGS: 388 16:08:47 -827.559976 0.132045 BFGS: 389 16:08:47 -827.563737 0.128304 BFGS: 390 16:08:48 -827.567178 0.124538 BFGS: 391 16:08:49 -827.570387 0.120742 BFGS: 392 16:08:49 -827.573451 0.116914 BFGS: 393 16:08:50 -827.576450 0.113055 BFGS: 394 16:08:50 -827.579458 0.109167 BFGS: 395 16:08:50 -827.582541 0.112023 BFGS: 396 16:08:51 -827.584809 0.113991 BFGS: 397 16:08:51 -827.586711 0.115110 BFGS: 398 16:08:51 -827.588423 0.115687 BFGS: 399 16:08:52 -827.590023 0.115887 BFGS: 400 16:08:52 -827.591552 0.115804 BFGS: 401 16:08:52 -827.593033 0.115498 BFGS: 402 16:08:52 -827.594483 0.115011 BFGS: 403 16:08:52 -827.595911 0.114369 BFGS: 404 16:08:53 -827.597325 0.113593 BFGS: 405 16:08:54 -827.598732 0.112697 BFGS: 406 16:08:54 -827.600138 0.111691 BFGS: 407 16:08:54 -827.601549 0.110581 BFGS: 408 16:08:55 -827.602969 0.109372 BFGS: 409 16:08:55 -827.604405 0.108065 BFGS: 410 16:08:55 -827.605863 0.106662 BFGS: 411 16:08:56 -827.607349 0.105159 BFGS: 412 16:08:56 -827.608872 0.103554 BFGS: 413 16:08:56 -827.610439 0.101843 BFGS: 414 16:08:56 -827.612060 0.100017 BFGS: 415 16:08:57 -827.613745 0.098068 BFGS: 416 16:08:57 -827.615508 0.095985 BFGS: 417 16:08:57 -827.617361 0.093755 BFGS: 418 16:08:57 -827.619323 0.091358 BFGS: 419 16:08:57 -827.621400 0.088792 BFGS: 420 16:08:57 -827.623608 0.086039 BFGS: 421 16:08:57 -827.625974 0.083066 BFGS: 422 16:08:57 -827.628531 0.081212 BFGS: 423 16:08:57 -827.631318 0.079871 BFGS: 424 16:08:58 -827.634394 0.078326 BFGS: 425 16:08:58 -827.637612 0.076632 BFGS: 426 16:08:58 -827.640849 0.074854 BFGS: 427 16:08:59 -827.644133 0.072984 BFGS: 428 16:08:59 -827.647486 0.071014 BFGS: 429 16:08:59 -827.650928 0.068937 BFGS: 430 16:09:00 -827.654478 0.066745 BFGS: 431 16:09:00 -827.658153 0.064431 BFGS: 432 16:09:00 -827.661966 0.061986 BFGS: 433 16:09:00 -827.665929 0.059401 BFGS: 434 16:09:00 -827.670053 0.060451 BFGS: 435 16:09:00 -827.674347 0.062967 BFGS: 436 16:09:01 -827.678816 0.065086 BFGS: 437 16:09:01 -827.683465 0.066769 BFGS: 438 16:09:01 -827.687727 0.067820 BFGS: 439 16:09:01 -827.691398 0.068286 BFGS: 440 16:09:01 -827.694650 0.068306 BFGS: 441 16:09:01 -827.697589 0.067975 BFGS: 442 16:09:01 -827.700285 0.067359 BFGS: 443 16:09:02 -827.702785 0.066508 BFGS: 444 16:09:02 -827.705120 0.065458 BFGS: 445 16:09:02 -827.707316 0.064239 BFGS: 446 16:09:02 -827.709388 0.062855 BFGS: 447 16:09:02 -827.711353 0.061296 BFGS: 448 16:09:03 -827.713217 0.059588 BFGS: 449 16:09:03 -827.714985 0.057754 BFGS: 450 16:09:03 -827.716661 0.055808 BFGS: 451 16:09:04 -827.718250 0.053762 BFGS: 452 16:09:04 -827.719754 0.051624 BFGS: 453 16:09:05 -827.721175 0.049401 BFGS: 454 16:09:05 -827.722515 0.047099 BFGS: 455 16:09:05 -827.723775 0.044722 BFGS: 456 16:09:06 -827.724955 0.042273 BFGS: 457 16:09:06 -827.726057 0.039754 BFGS: 458 16:09:06 -827.727079 0.037168 BFGS: 459 16:09:06 -827.728023 0.034514 BFGS: 460 16:09:06 -827.728887 0.031794 BFGS: 461 16:09:07 -827.729671 0.029007 BFGS: 462 16:09:07 -827.730375 0.026150 BFGS: 463 16:09:07 -827.730998 0.023221 BFGS: 464 16:09:07 -827.731538 0.020214 BFGS: 465 16:09:07 -827.731995 0.017122 BFGS: 466 16:09:07 -827.732367 0.013928 BFGS: 467 16:09:08 -827.732651 0.010610 BFGS: 468 16:09:08 -827.732845 0.007122 BFGS: 469 16:09:08 -827.732946 0.003347 BFGS: 470 16:09:08 -827.732964 0.001942 BFGS: 471 16:09:08 -827.732974 0.001488 BFGS: 472 16:09:09 -827.732995 0.000617 BFGS: 473 16:09:09 -827.733003 0.000721 BFGS: 474 16:09:09 -827.733005 0.000381 BFGS: 475 16:09:09 -827.733006 0.000363 BFGS: 476 16:09:09 -827.733006 0.000255 BFGS: 477 16:09:09 -827.733007 0.000169 BFGS: 478 16:09:10 -827.733007 0.000131 BFGS: 479 16:09:10 -827.733007 0.000080 BFGS: 480 16:09:10 -827.733007 0.000044 BFGS: 481 16:09:10 -827.733007 0.000010 BFGS: 482 16:09:10 -827.733007 0.000002 BFGS: 483 16:09:10 -827.733007 0.000002 BFGS: 484 16:09:10 -827.733007 0.000001 BFGS: 485 16:09:10 -827.733007 0.000000 BFGS: 486 16:09:11 -827.733007 0.000000 BFGS: 487 16:09:11 -827.733007 0.000000 BFGS: 488 16:09:11 -827.733007 0.000000 BFGS: 489 16:09:11 -827.733007 0.000000 BFGS: 490 16:09:11 -827.733007 0.000000 BFGS: 491 16:09:11 -827.733007 0.000000 Minimization converged after 491 steps. Maximum force component: 7.681511889621236e-09 eV/Angstrom Maximum stress component: 3.751016229454604e-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 = [[8.79269774e-36 5.86546936e-01 8.83545706e-02] [6.93541667e-36 4.13453064e-01 8.83545706e-02] [0.00000000e+00 5.86546936e-01 9.11645429e-01] [0.00000000e+00 4.13453064e-01 9.11645429e-01] [5.00000000e-01 8.65469365e-02 5.88354571e-01] [5.00000000e-01 9.13453064e-01 5.88354571e-01] [5.00000000e-01 8.65469365e-02 4.11645429e-01] [5.00000000e-01 9.13453064e-01 4.11645429e-01] [7.60173115e-01 9.23054372e-01 1.94349764e-16] [2.39826885e-01 7.69456279e-02 1.94349764e-16] [2.39826885e-01 9.23054372e-01 1.94349764e-16] [7.60173115e-01 7.69456279e-02 1.94349764e-16] [2.60173115e-01 4.23054372e-01 5.00000000e-01] [7.39826885e-01 5.76945628e-01 5.00000000e-01] [7.39826885e-01 4.23054372e-01 5.00000000e-01] [2.60173115e-01 5.76945628e-01 5.00000000e-01] [9.44152879e-01 0.00000000e+00 4.13895934e-01] [5.58471212e-02 0.00000000e+00 4.13895934e-01] [5.58471212e-02 0.00000000e+00 5.86104066e-01] [9.44152879e-01 0.00000000e+00 5.86104066e-01] [4.44152879e-01 5.00000000e-01 9.13895934e-01] [5.55847121e-01 5.00000000e-01 9.13895934e-01] [5.55847121e-01 5.00000000e-01 8.61040658e-02] [4.44152879e-01 5.00000000e-01 8.61040658e-02] [3.23954835e-01 4.22451221e-01 7.48016610e-01] [6.76045165e-01 5.77548779e-01 7.48016610e-01] [6.76045165e-01 4.22451221e-01 2.51983390e-01] [3.23954835e-01 5.77548779e-01 2.51983390e-01] [8.23954835e-01 9.22451221e-01 2.48016610e-01] [1.76045165e-01 7.75487790e-02 2.48016610e-01] [1.76045165e-01 9.22451221e-01 7.51983390e-01] [8.23954835e-01 7.75487790e-02 7.51983390e-01] [6.76045165e-01 5.77548779e-01 2.51983390e-01] [3.23954835e-01 4.22451221e-01 2.51983390e-01] [3.23954835e-01 5.77548779e-01 7.48016610e-01] [6.76045165e-01 4.22451221e-01 7.48016610e-01] [1.76045165e-01 7.75487790e-02 7.51983390e-01] [8.23954835e-01 9.22451221e-01 7.51983390e-01] [8.23954835e-01 7.75487790e-02 2.48016610e-01] [1.76045165e-01 9.22451221e-01 2.48016610e-01] [3.99680378e-01 3.70953248e-01 8.30695582e-01] [6.00319622e-01 6.29046752e-01 8.30695582e-01] [6.00319622e-01 3.70953248e-01 1.69304418e-01] [3.99680378e-01 6.29046752e-01 1.69304418e-01] [8.99680378e-01 8.70953248e-01 3.30695582e-01] [1.00319622e-01 1.29046752e-01 3.30695582e-01] [1.00319622e-01 8.70953248e-01 6.69304418e-01] [8.99680378e-01 1.29046752e-01 6.69304418e-01] [6.00319622e-01 6.29046752e-01 1.69304418e-01] [3.99680378e-01 3.70953248e-01 1.69304418e-01] [3.99680378e-01 6.29046752e-01 8.30695582e-01] [6.00319622e-01 3.70953248e-01 8.30695582e-01] [1.00319622e-01 1.29046752e-01 6.69304418e-01] [8.99680378e-01 8.70953248e-01 6.69304418e-01] [8.99680378e-01 1.29046752e-01 3.30695582e-01] [1.00319622e-01 8.70953248e-01 3.30695582e-01] [2.92375721e-01 3.44541362e-01 6.26793697e-01] [7.07624279e-01 6.55458638e-01 6.26793697e-01] [7.07624279e-01 3.44541362e-01 3.73206303e-01] [2.92375721e-01 6.55458638e-01 3.73206303e-01] [7.92375721e-01 8.44541362e-01 1.26793697e-01] [2.07624279e-01 1.55458638e-01 1.26793697e-01] [2.07624279e-01 8.44541362e-01 8.73206303e-01] [7.92375721e-01 1.55458638e-01 8.73206303e-01] [7.07624279e-01 6.55458638e-01 3.73206303e-01] [2.92375721e-01 3.44541362e-01 3.73206303e-01] [2.92375721e-01 6.55458638e-01 6.26793697e-01] [7.07624279e-01 3.44541362e-01 6.26793697e-01] [2.07624279e-01 1.55458638e-01 8.73206303e-01] [7.92375721e-01 8.44541362e-01 8.73206303e-01] [7.92375721e-01 1.55458638e-01 1.26793697e-01] [2.07624279e-01 8.44541362e-01 1.26793697e-01] [4.51050678e-01 2.56643397e-01 7.75898651e-01] [5.48949322e-01 7.43356603e-01 7.75898651e-01] [5.48949322e-01 2.56643397e-01 2.24101349e-01] [4.51050678e-01 7.43356603e-01 2.24101349e-01] [9.51050678e-01 7.56643397e-01 2.75898651e-01] [4.89493219e-02 2.43356603e-01 2.75898651e-01] [4.89493219e-02 7.56643397e-01 7.24101349e-01] [9.51050678e-01 2.43356603e-01 7.24101349e-01] [5.48949322e-01 7.43356603e-01 2.24101349e-01] [4.51050678e-01 2.56643397e-01 2.24101349e-01] [4.51050678e-01 7.43356603e-01 7.75898651e-01] [5.48949322e-01 2.56643397e-01 7.75898651e-01] [4.89493219e-02 2.43356603e-01 7.24101349e-01] [9.51050678e-01 7.56643397e-01 7.24101349e-01] [9.51050678e-01 2.43356603e-01 2.75898651e-01] [4.89493219e-02 7.56643397e-01 2.75898651e-01] [3.44259346e-01 2.18605115e-01 5.78078550e-01] [6.55740654e-01 7.81394885e-01 5.78078550e-01] [6.55740654e-01 2.18605115e-01 4.21921450e-01] [3.44259346e-01 7.81394885e-01 4.21921450e-01] [8.44259346e-01 7.18605115e-01 7.80785499e-02] [1.55740654e-01 2.81394885e-01 7.80785499e-02] [1.55740654e-01 7.18605115e-01 9.21921450e-01] [8.44259346e-01 2.81394885e-01 9.21921450e-01] [6.55740654e-01 7.81394885e-01 4.21921450e-01] [3.44259346e-01 2.18605115e-01 4.21921450e-01] [3.44259346e-01 7.81394885e-01 5.78078550e-01] [6.55740654e-01 2.18605115e-01 5.78078550e-01] [1.55740654e-01 2.81394885e-01 9.21921450e-01] [8.44259346e-01 7.18605115e-01 9.21921450e-01] [8.44259346e-01 2.81394885e-01 7.80785499e-02] [1.55740654e-01 7.18605115e-01 7.80785499e-02] [4.18498808e-01 1.69903944e-01 6.59071030e-01] [5.81501192e-01 8.30096056e-01 6.59071030e-01] [5.81501192e-01 1.69903944e-01 3.40928970e-01] [4.18498808e-01 8.30096056e-01 3.40928970e-01] [9.18498808e-01 6.69903944e-01 1.59071030e-01] [8.15011920e-02 3.30096056e-01 1.59071030e-01] [8.15011920e-02 6.69903944e-01 8.40928970e-01] [9.18498808e-01 3.30096056e-01 8.40928970e-01] [5.81501192e-01 8.30096056e-01 3.40928970e-01] [4.18498808e-01 1.69903944e-01 3.40928970e-01] [4.18498808e-01 8.30096056e-01 6.59071030e-01] [5.81501192e-01 1.69903944e-01 6.59071030e-01] [8.15011920e-02 3.30096056e-01 8.40928970e-01] [9.18498808e-01 6.69903944e-01 8.40928970e-01] [9.18498808e-01 3.30096056e-01 1.59071030e-01] [8.15011920e-02 6.69903944e-01 1.59071030e-01]] cellpar = Cell([[14.448028366394794, 0.0, 0.0], [0.0, 9.145404673642359, -1.383409725428852e-33], [0.0, 2.2405532353474345e-31, 9.189927951015209]]) forces = [[ 0.00000000e+00 1.41151978e-09 2.42427521e-09] [ 0.00000000e+00 -1.41151978e-09 2.42427521e-09] [ 0.00000000e+00 1.41151978e-09 -2.42427521e-09] [ 0.00000000e+00 -1.41151978e-09 -2.42427521e-09] [ 0.00000000e+00 1.41151978e-09 2.42427521e-09] [ 0.00000000e+00 -1.41151978e-09 2.42427521e-09] [ 0.00000000e+00 1.41151978e-09 -2.42427521e-09] [ 0.00000000e+00 -1.41151978e-09 -2.42427521e-09] [-7.68151189e-09 1.19063586e-09 -1.80105451e-43] [ 7.68151189e-09 -1.19063586e-09 1.80105451e-43] [ 7.68151189e-09 1.19063586e-09 -1.80105451e-43] [-7.68151189e-09 -1.19063586e-09 1.80105451e-43] [-7.68151189e-09 1.19063586e-09 -1.80105451e-43] [ 7.68151189e-09 -1.19063586e-09 1.80105451e-43] [ 7.68151189e-09 1.19063586e-09 -1.80105451e-43] [-7.68151189e-09 -1.19063586e-09 1.80105451e-43] [ 4.27852089e-09 -3.11138276e-41 -1.27617514e-09] [-4.27852089e-09 3.38177447e-31 -1.27617514e-09] [-4.27852089e-09 -4.50903263e-31 1.27617514e-09] [ 4.27852089e-09 3.11138276e-41 1.27617514e-09] [ 4.27852089e-09 -3.11138276e-41 -1.27617514e-09] [-4.27852089e-09 -3.11138276e-41 -1.27617514e-09] [-4.27852089e-09 3.11138276e-41 1.27617514e-09] [ 4.27852089e-09 3.11138276e-41 1.27617514e-09] [ 2.14424858e-09 -3.74419137e-10 5.79822766e-09] [-2.14424858e-09 3.74419137e-10 5.79822766e-09] [-2.14424858e-09 -3.74419137e-10 -5.79822766e-09] [ 2.14424858e-09 3.74419137e-10 -5.79822766e-09] [ 2.14424858e-09 -3.74419137e-10 5.79822766e-09] [-2.14424858e-09 3.74419137e-10 5.79822766e-09] [-2.14424858e-09 -3.74419137e-10 -5.79822766e-09] [ 2.14424858e-09 3.74419137e-10 -5.79822766e-09] [-2.14424858e-09 3.74419137e-10 -5.79822766e-09] [ 2.14424858e-09 -3.74419137e-10 -5.79822766e-09] [ 2.14424858e-09 3.74419137e-10 5.79822766e-09] [-2.14424858e-09 -3.74419137e-10 5.79822766e-09] [-2.14424858e-09 3.74419137e-10 -5.79822766e-09] [ 2.14424858e-09 -3.74419137e-10 -5.79822766e-09] [ 2.14424858e-09 3.74419137e-10 5.79822766e-09] [-2.14424858e-09 -3.74419137e-10 5.79822766e-09] [ 6.62465927e-09 3.40978081e-09 1.08243124e-10] [-6.62465927e-09 -3.40978081e-09 1.08243124e-10] [-6.62465927e-09 3.40978081e-09 -1.08243124e-10] [ 6.62465927e-09 -3.40978081e-09 -1.08243124e-10] [ 6.62465927e-09 3.40978081e-09 1.08243124e-10] [-6.62465927e-09 -3.40978081e-09 1.08243124e-10] [-6.62465927e-09 3.40978081e-09 -1.08243124e-10] [ 6.62465927e-09 -3.40978081e-09 -1.08243124e-10] [-6.62465927e-09 -3.40978081e-09 -1.08243124e-10] [ 6.62465927e-09 3.40978081e-09 -1.08243124e-10] [ 6.62465927e-09 -3.40978081e-09 1.08243124e-10] [-6.62465927e-09 3.40978081e-09 1.08243124e-10] [-6.62465927e-09 -3.40978081e-09 -1.08243124e-10] [ 6.62465927e-09 3.40978081e-09 -1.08243124e-10] [ 6.62465927e-09 -3.40978081e-09 1.08243124e-10] [-6.62465927e-09 3.40978081e-09 1.08243124e-10] [ 3.91945742e-09 1.15284470e-09 1.70530055e-09] [-3.91945742e-09 -1.15284470e-09 1.70530055e-09] [-3.91945742e-09 1.15284470e-09 -1.70530055e-09] [ 3.91945742e-09 -1.15284470e-09 -1.70530055e-09] [ 3.91945742e-09 1.15284470e-09 1.70530055e-09] [-3.91945742e-09 -1.15284470e-09 1.70530055e-09] [-3.91945742e-09 1.15284470e-09 -1.70530055e-09] [ 3.91945742e-09 -1.15284470e-09 -1.70530055e-09] [-3.91945742e-09 -1.15284470e-09 -1.70530055e-09] [ 3.91945742e-09 1.15284470e-09 -1.70530055e-09] [ 3.91945742e-09 -1.15284470e-09 1.70530055e-09] [-3.91945742e-09 1.15284470e-09 1.70530055e-09] [-3.91945742e-09 -1.15284470e-09 -1.70530055e-09] [ 3.91945742e-09 1.15284470e-09 -1.70530055e-09] [ 3.91945742e-09 -1.15284470e-09 1.70530055e-09] [-3.91945742e-09 1.15284470e-09 1.70530055e-09] [ 2.14549701e-09 3.53486665e-09 -6.54576444e-10] [-2.14549701e-09 -3.53486665e-09 -6.54576444e-10] [-2.14549701e-09 3.53486665e-09 6.54576444e-10] [ 2.14549701e-09 -3.53486665e-09 6.54576444e-10] [ 2.14549701e-09 3.53486665e-09 -6.54576444e-10] [-2.14549701e-09 -3.53486665e-09 -6.54576444e-10] [-2.14549701e-09 3.53486665e-09 6.54576444e-10] [ 2.14549701e-09 -3.53486665e-09 6.54576444e-10] [-2.14549701e-09 -3.53486665e-09 6.54576444e-10] [ 2.14549701e-09 3.53486665e-09 6.54576444e-10] [ 2.14549701e-09 -3.53486665e-09 -6.54576444e-10] [-2.14549701e-09 3.53486665e-09 -6.54576444e-10] [-2.14549701e-09 -3.53486665e-09 6.54576444e-10] [ 2.14549701e-09 3.53486665e-09 6.54576444e-10] [ 2.14549701e-09 -3.53486665e-09 -6.54576444e-10] [-2.14549701e-09 3.53486665e-09 -6.54576444e-10] [ 2.77606411e-09 -4.99555229e-10 3.66830267e-09] [-2.77606411e-09 4.99555229e-10 3.66830267e-09] [-2.77606411e-09 -4.99555229e-10 -3.66830267e-09] [ 2.77606411e-09 4.99555229e-10 -3.66830267e-09] [ 2.77606411e-09 -4.99555229e-10 3.66830267e-09] [-2.77606411e-09 4.99555229e-10 3.66830267e-09] [-2.77606411e-09 -4.99555229e-10 -3.66830267e-09] [ 2.77606411e-09 4.99555229e-10 -3.66830267e-09] [-2.77606411e-09 4.99555229e-10 -3.66830267e-09] [ 2.77606411e-09 -4.99555229e-10 -3.66830267e-09] [ 2.77606411e-09 4.99555229e-10 3.66830267e-09] [-2.77606411e-09 -4.99555229e-10 3.66830267e-09] [-2.77606411e-09 4.99555229e-10 -3.66830267e-09] [ 2.77606411e-09 -4.99555229e-10 -3.66830267e-09] [ 2.77606411e-09 4.99555229e-10 3.66830267e-09] [-2.77606411e-09 -4.99555229e-10 3.66830267e-09] [-5.00953521e-09 1.55403864e-09 4.59310385e-09] [ 5.00953521e-09 -1.55403864e-09 4.59310385e-09] [ 5.00953521e-09 1.55403864e-09 -4.59310385e-09] [-5.00953521e-09 -1.55403864e-09 -4.59310385e-09] [-5.00953521e-09 1.55403864e-09 4.59310385e-09] [ 5.00953521e-09 -1.55403864e-09 4.59310385e-09] [ 5.00953521e-09 1.55403864e-09 -4.59310385e-09] [-5.00953521e-09 -1.55403864e-09 -4.59310385e-09] [ 5.00953521e-09 -1.55403864e-09 -4.59310385e-09] [-5.00953521e-09 1.55403864e-09 -4.59310385e-09] [-5.00953521e-09 -1.55403864e-09 4.59310385e-09] [ 5.00953521e-09 1.55403864e-09 4.59310385e-09] [ 5.00953521e-09 -1.55403864e-09 -4.59310385e-09] [-5.00953521e-09 1.55403864e-09 -4.59310385e-09] [-5.00953521e-09 -1.55403864e-09 4.59310385e-09] [ 5.00953521e-09 1.55403864e-09 4.59310385e-09]] stress = [ 2.23386510e-10 3.75101623e-10 6.34949353e-11 -1.17326311e-33 0.00000000e+00 0.00000000e+00] energy per atom = -6.897775057049004 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0