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: MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002 ==== 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 17:04:46 -700.694768 17.419020 BFGS: 1 17:04:46 -703.950177 28.261835 BFGS: 2 17:04:47 -726.532556 21.380920 BFGS: 3 17:04:47 -743.676174 18.777395 BFGS: 4 17:04:48 -756.232556 11.766375 BFGS: 5 17:04:49 -763.146945 9.355084 BFGS: 6 17:04:49 -768.374054 8.036235 BFGS: 7 17:04:49 -773.140618 6.144037 BFGS: 8 17:04:49 -775.211172 8.254860 BFGS: 9 17:04:50 -777.506131 4.670936 BFGS: 10 17:04:50 -779.627231 3.108107 BFGS: 11 17:04:51 -781.430592 2.300464 BFGS: 12 17:04:52 -782.751916 1.519146 BFGS: 13 17:04:53 -783.745672 1.329533 BFGS: 14 17:04:53 -784.469313 0.943526 BFGS: 15 17:04:54 -784.932549 1.026660 BFGS: 16 17:04:55 -785.216451 0.781699 BFGS: 17 17:04:55 -785.420308 0.780795 BFGS: 18 17:04:56 -785.678322 0.837378 BFGS: 19 17:04:57 -785.921226 0.859140 BFGS: 20 17:04:57 -786.130577 0.891181 BFGS: 21 17:04:58 -786.309199 0.915611 BFGS: 22 17:04:58 -786.460526 0.912312 BFGS: 23 17:04:59 -786.587164 0.911277 BFGS: 24 17:04:59 -786.691816 0.905386 BFGS: 25 17:05:00 -786.778149 0.896033 BFGS: 26 17:05:00 -786.850642 0.884499 BFGS: 27 17:05:00 -786.913906 0.871962 BFGS: 28 17:05:01 -786.971911 0.859366 BFGS: 29 17:05:01 -787.027533 0.847324 BFGS: 30 17:05:01 -787.082556 0.836126 BFGS: 31 17:05:02 -787.137945 0.825841 BFGS: 32 17:05:02 -787.194151 0.816416 BFGS: 33 17:05:02 -787.251337 0.807749 BFGS: 34 17:05:02 -787.309519 0.799729 BFGS: 35 17:05:03 -787.368637 0.792249 BFGS: 36 17:05:03 -787.428604 0.785217 BFGS: 37 17:05:04 -787.489317 0.778555 BFGS: 38 17:05:04 -787.550679 0.774001 BFGS: 39 17:05:05 -787.612594 0.771140 BFGS: 40 17:05:05 -787.674974 0.767942 BFGS: 41 17:05:06 -787.737739 0.764453 BFGS: 42 17:05:06 -787.800819 0.760709 BFGS: 43 17:05:07 -787.864149 0.756741 BFGS: 44 17:05:07 -787.927672 0.752577 BFGS: 45 17:05:07 -787.991338 0.753556 BFGS: 46 17:05:08 -788.055103 0.763431 BFGS: 47 17:05:08 -788.118927 0.771856 BFGS: 48 17:05:09 -788.182778 0.778999 BFGS: 49 17:05:09 -788.246623 0.785004 BFGS: 50 17:05:10 -788.310438 0.789997 BFGS: 51 17:05:11 -788.374198 0.794088 BFGS: 52 17:05:11 -788.437882 0.797373 BFGS: 53 17:05:12 -788.501473 0.799935 BFGS: 54 17:05:13 -788.564953 0.801847 BFGS: 55 17:05:13 -788.628308 0.803173 BFGS: 56 17:05:14 -788.691526 0.803968 BFGS: 57 17:05:15 -788.754594 0.804281 BFGS: 58 17:05:16 -788.817500 0.804156 BFGS: 59 17:05:17 -788.880236 0.803631 BFGS: 60 17:05:17 -788.942791 0.802739 BFGS: 61 17:05:17 -789.005157 0.801510 BFGS: 62 17:05:17 -789.067326 0.799970 BFGS: 63 17:05:18 -789.129289 0.798142 BFGS: 64 17:05:18 -789.191039 0.796047 BFGS: 65 17:05:18 -789.252568 0.793704 BFGS: 66 17:05:18 -789.313870 0.791128 BFGS: 67 17:05:19 -789.374937 0.788334 BFGS: 68 17:05:19 -789.435762 0.785335 BFGS: 69 17:05:19 -789.496338 0.782144 BFGS: 70 17:05:19 -789.556659 0.778770 BFGS: 71 17:05:20 -789.616717 0.775224 BFGS: 72 17:05:20 -789.676506 0.771514 BFGS: 73 17:05:20 -789.736019 0.767647 BFGS: 74 17:05:20 -789.795249 0.763632 BFGS: 75 17:05:21 -789.854190 0.759474 BFGS: 76 17:05:21 -789.912833 0.755180 BFGS: 77 17:05:21 -789.971173 0.750755 BFGS: 78 17:05:22 -790.029202 0.746205 BFGS: 79 17:05:22 -790.086914 0.741534 BFGS: 80 17:05:23 -790.144301 0.736746 BFGS: 81 17:05:23 -790.201357 0.731845 BFGS: 82 17:05:24 -790.258074 0.726837 BFGS: 83 17:05:24 -790.314445 0.721723 BFGS: 84 17:05:25 -790.370463 0.716508 BFGS: 85 17:05:26 -790.426122 0.711195 BFGS: 86 17:05:26 -790.481413 0.705786 BFGS: 87 17:05:26 -790.536331 0.700285 BFGS: 88 17:05:27 -790.590867 0.694695 BFGS: 89 17:05:27 -790.645016 0.689019 BFGS: 90 17:05:28 -790.698769 0.683258 BFGS: 91 17:05:28 -790.752121 0.677415 BFGS: 92 17:05:28 -790.805063 0.671493 BFGS: 93 17:05:28 -790.857589 0.665494 BFGS: 94 17:05:29 -790.909693 0.659421 BFGS: 95 17:05:29 -790.961367 0.653274 BFGS: 96 17:05:30 -791.012605 0.647058 BFGS: 97 17:05:30 -791.063400 0.640772 BFGS: 98 17:05:30 -791.113745 0.634421 BFGS: 99 17:05:30 -791.163634 0.628005 BFGS: 100 17:05:31 -791.213061 0.621527 BFGS: 101 17:05:32 -791.262019 0.614987 BFGS: 102 17:05:33 -791.310502 0.608390 BFGS: 103 17:05:34 -791.358503 0.601735 BFGS: 104 17:05:35 -791.406017 0.595024 BFGS: 105 17:05:35 -791.453038 0.588260 BFGS: 106 17:05:35 -791.499559 0.581445 BFGS: 107 17:05:35 -791.545576 0.574579 BFGS: 108 17:05:36 -791.591082 0.567665 BFGS: 109 17:05:36 -791.636072 0.560703 BFGS: 110 17:05:36 -791.680540 0.553697 BFGS: 111 17:05:37 -791.724482 0.546646 BFGS: 112 17:05:38 -791.767891 0.539553 BFGS: 113 17:05:39 -791.810764 0.532420 BFGS: 114 17:05:40 -791.853094 0.525247 BFGS: 115 17:05:40 -791.894878 0.518037 BFGS: 116 17:05:41 -791.936111 0.510790 BFGS: 117 17:05:41 -791.976788 0.503509 BFGS: 118 17:05:41 -792.016905 0.496194 BFGS: 119 17:05:41 -792.056457 0.488846 BFGS: 120 17:05:41 -792.095440 0.481468 BFGS: 121 17:05:41 -792.133852 0.474060 BFGS: 122 17:05:42 -792.171686 0.466624 BFGS: 123 17:05:42 -792.208941 0.459162 BFGS: 124 17:05:43 -792.245612 0.451673 BFGS: 125 17:05:44 -792.281696 0.444160 BFGS: 126 17:05:44 -792.317189 0.436624 BFGS: 127 17:05:45 -792.352089 0.429066 BFGS: 128 17:05:45 -792.386393 0.421487 BFGS: 129 17:05:46 -792.420096 0.413888 BFGS: 130 17:05:46 -792.453198 0.406271 BFGS: 131 17:05:47 -792.485695 0.398636 BFGS: 132 17:05:48 -792.517584 0.390985 BFGS: 133 17:05:48 -792.548864 0.383318 BFGS: 134 17:05:48 -792.579531 0.375637 BFGS: 135 17:05:49 -792.609585 0.367943 BFGS: 136 17:05:49 -792.639022 0.360236 BFGS: 137 17:05:49 -792.667841 0.352518 BFGS: 138 17:05:50 -792.696041 0.344790 BFGS: 139 17:05:50 -792.723619 0.337053 BFGS: 140 17:05:50 -792.750574 0.329307 BFGS: 141 17:05:50 -792.776905 0.321554 BFGS: 142 17:05:51 -792.802610 0.313793 BFGS: 143 17:05:51 -792.827688 0.306028 BFGS: 144 17:05:52 -792.852138 0.298257 BFGS: 145 17:05:52 -792.875960 0.290482 BFGS: 146 17:05:52 -792.899152 0.282704 BFGS: 147 17:05:52 -792.921713 0.274923 BFGS: 148 17:05:52 -792.943643 0.267141 BFGS: 149 17:05:53 -792.964942 0.259358 BFGS: 150 17:05:53 -792.985609 0.251574 BFGS: 151 17:05:54 -793.005643 0.243791 BFGS: 152 17:05:54 -793.025044 0.236009 BFGS: 153 17:05:54 -793.043812 0.228229 BFGS: 154 17:05:55 -793.061948 0.220451 BFGS: 155 17:05:55 -793.079450 0.212676 BFGS: 156 17:05:55 -793.096320 0.204905 BFGS: 157 17:05:55 -793.112556 0.197139 BFGS: 158 17:05:56 -793.128161 0.189377 BFGS: 159 17:05:56 -793.143133 0.181621 BFGS: 160 17:05:56 -793.157473 0.173870 BFGS: 161 17:05:56 -793.171182 0.166127 BFGS: 162 17:05:56 -793.184261 0.158390 BFGS: 163 17:05:56 -793.196709 0.150660 BFGS: 164 17:05:56 -793.208528 0.142939 BFGS: 165 17:05:57 -793.219718 0.135225 BFGS: 166 17:05:57 -793.230280 0.127521 BFGS: 167 17:05:58 -793.240215 0.119825 BFGS: 168 17:05:58 -793.249524 0.112138 BFGS: 169 17:05:58 -793.258208 0.104461 BFGS: 170 17:05:59 -793.266267 0.096794 BFGS: 171 17:05:59 -793.273704 0.089136 BFGS: 172 17:05:59 -793.280519 0.081489 BFGS: 173 17:05:59 -793.286714 0.073851 BFGS: 174 17:05:59 -793.292288 0.066222 BFGS: 175 17:05:59 -793.297245 0.058604 BFGS: 176 17:05:59 -793.301585 0.050994 BFGS: 177 17:06:00 -793.305310 0.043392 BFGS: 178 17:06:00 -793.308420 0.035798 BFGS: 179 17:06:00 -793.310918 0.028210 BFGS: 180 17:06:00 -793.312805 0.022722 BFGS: 181 17:06:00 -793.314083 0.018227 BFGS: 182 17:06:01 -793.314754 0.013741 BFGS: 183 17:06:01 -793.314871 0.014015 BFGS: 184 17:06:01 -793.314880 0.014127 BFGS: 185 17:06:02 -793.315029 0.014822 BFGS: 186 17:06:02 -793.315106 0.014148 BFGS: 187 17:06:02 -793.315171 0.012622 BFGS: 188 17:06:02 -793.315212 0.013075 BFGS: 189 17:06:03 -793.315278 0.014119 BFGS: 190 17:06:03 -793.315397 0.015305 BFGS: 191 17:06:03 -793.315629 0.028073 BFGS: 192 17:06:03 -793.316013 0.039465 BFGS: 193 17:06:03 -793.316551 0.041876 BFGS: 194 17:06:03 -793.317111 0.031733 BFGS: 195 17:06:04 -793.317707 0.030836 BFGS: 196 17:06:04 -793.318350 0.035219 BFGS: 197 17:06:04 -793.318908 0.035750 BFGS: 198 17:06:04 -793.319318 0.024353 BFGS: 199 17:06:05 -793.319524 0.017257 BFGS: 200 17:06:05 -793.319607 0.011119 BFGS: 201 17:06:05 -793.319656 0.011995 BFGS: 202 17:06:05 -793.319696 0.009784 BFGS: 203 17:06:05 -793.319726 0.009191 BFGS: 204 17:06:05 -793.319750 0.009394 BFGS: 205 17:06:05 -793.319772 0.009955 BFGS: 206 17:06:06 -793.319789 0.009003 BFGS: 207 17:06:06 -793.319801 0.008368 BFGS: 208 17:06:06 -793.319808 0.008277 BFGS: 209 17:06:07 -793.319815 0.008416 BFGS: 210 17:06:07 -793.319822 0.008718 BFGS: 211 17:06:07 -793.319833 0.009126 BFGS: 212 17:06:07 -793.319851 0.009601 BFGS: 213 17:06:08 -793.319888 0.016437 BFGS: 214 17:06:08 -793.319967 0.027225 BFGS: 215 17:06:08 -793.320137 0.039976 BFGS: 216 17:06:08 -793.320383 0.046454 BFGS: 217 17:06:09 -793.320659 0.046936 BFGS: 218 17:06:09 -793.320959 0.044381 BFGS: 219 17:06:10 -793.321276 0.048593 BFGS: 220 17:06:10 -793.321605 0.052189 BFGS: 221 17:06:10 -793.321942 0.055240 BFGS: 222 17:06:10 -793.322286 0.057862 BFGS: 223 17:06:11 -793.322634 0.060135 BFGS: 224 17:06:11 -793.322987 0.062118 BFGS: 225 17:06:11 -793.323344 0.063858 BFGS: 226 17:06:12 -793.323703 0.065388 BFGS: 227 17:06:12 -793.324066 0.066736 BFGS: 228 17:06:13 -793.324430 0.067924 BFGS: 229 17:06:13 -793.324797 0.068970 BFGS: 230 17:06:13 -793.325166 0.069891 BFGS: 231 17:06:13 -793.325537 0.070697 BFGS: 232 17:06:13 -793.325908 0.071401 BFGS: 233 17:06:13 -793.326281 0.072011 BFGS: 234 17:06:13 -793.326655 0.072536 BFGS: 235 17:06:14 -793.327029 0.072983 BFGS: 236 17:06:14 -793.327404 0.073358 BFGS: 237 17:06:14 -793.327780 0.073666 BFGS: 238 17:06:15 -793.328155 0.073914 BFGS: 239 17:06:15 -793.328531 0.074105 BFGS: 240 17:06:15 -793.328907 0.074244 BFGS: 241 17:06:15 -793.329282 0.074334 BFGS: 242 17:06:15 -793.329657 0.074379 BFGS: 243 17:06:15 -793.330031 0.074382 BFGS: 244 17:06:16 -793.330404 0.074346 BFGS: 245 17:06:16 -793.330777 0.074274 BFGS: 246 17:06:16 -793.331149 0.074169 BFGS: 247 17:06:16 -793.331520 0.074032 BFGS: 248 17:06:17 -793.331889 0.073867 BFGS: 249 17:06:17 -793.332258 0.073674 BFGS: 250 17:06:17 -793.332625 0.073456 BFGS: 251 17:06:17 -793.332991 0.073216 BFGS: 252 17:06:18 -793.333355 0.072953 BFGS: 253 17:06:18 -793.333718 0.072671 BFGS: 254 17:06:19 -793.334079 0.072371 BFGS: 255 17:06:19 -793.334438 0.072053 BFGS: 256 17:06:19 -793.334796 0.071719 BFGS: 257 17:06:19 -793.335152 0.071371 BFGS: 258 17:06:19 -793.335506 0.071010 BFGS: 259 17:06:20 -793.335858 0.070636 BFGS: 260 17:06:20 -793.336208 0.070250 BFGS: 261 17:06:21 -793.336557 0.069854 BFGS: 262 17:06:21 -793.336903 0.069449 BFGS: 263 17:06:22 -793.337247 0.069034 BFGS: 264 17:06:22 -793.337589 0.068612 BFGS: 265 17:06:22 -793.337929 0.068182 BFGS: 266 17:06:22 -793.338267 0.067746 BFGS: 267 17:06:22 -793.338602 0.067303 BFGS: 268 17:06:22 -793.338936 0.066855 BFGS: 269 17:06:22 -793.339267 0.066402 BFGS: 270 17:06:23 -793.339596 0.065944 BFGS: 271 17:06:23 -793.339923 0.065483 BFGS: 272 17:06:23 -793.340248 0.065017 BFGS: 273 17:06:23 -793.340570 0.064549 BFGS: 274 17:06:23 -793.340890 0.064078 BFGS: 275 17:06:23 -793.341208 0.063604 BFGS: 276 17:06:23 -793.341524 0.063129 BFGS: 277 17:06:23 -793.341837 0.062651 BFGS: 278 17:06:23 -793.342148 0.062172 BFGS: 279 17:06:23 -793.342457 0.061692 BFGS: 280 17:06:23 -793.342763 0.061211 BFGS: 281 17:06:23 -793.343067 0.060729 BFGS: 282 17:06:23 -793.343369 0.060246 BFGS: 283 17:06:24 -793.343669 0.059763 BFGS: 284 17:06:24 -793.343967 0.059280 BFGS: 285 17:06:24 -793.344262 0.058797 BFGS: 286 17:06:24 -793.344555 0.058314 BFGS: 287 17:06:24 -793.344846 0.057831 BFGS: 288 17:06:24 -793.345134 0.057349 BFGS: 289 17:06:24 -793.345420 0.056867 BFGS: 290 17:06:24 -793.345704 0.056386 BFGS: 291 17:06:24 -793.345986 0.055906 BFGS: 292 17:06:24 -793.346266 0.055427 BFGS: 293 17:06:24 -793.346543 0.054949 BFGS: 294 17:06:24 -793.346818 0.054472 BFGS: 295 17:06:25 -793.347091 0.053996 BFGS: 296 17:06:25 -793.347362 0.053521 BFGS: 297 17:06:25 -793.347631 0.053048 BFGS: 298 17:06:25 -793.347897 0.052576 BFGS: 299 17:06:25 -793.348162 0.052106 BFGS: 300 17:06:25 -793.348424 0.051637 BFGS: 301 17:06:25 -793.348684 0.051169 BFGS: 302 17:06:25 -793.348942 0.050704 BFGS: 303 17:06:25 -793.349198 0.050240 BFGS: 304 17:06:26 -793.349452 0.049778 BFGS: 305 17:06:26 -793.349704 0.049317 BFGS: 306 17:06:26 -793.349953 0.048859 BFGS: 307 17:06:26 -793.350201 0.048402 BFGS: 308 17:06:26 -793.350446 0.047947 BFGS: 309 17:06:26 -793.350690 0.047494 BFGS: 310 17:06:26 -793.350931 0.047043 BFGS: 311 17:06:27 -793.351171 0.046593 BFGS: 312 17:06:27 -793.351408 0.046146 BFGS: 313 17:06:27 -793.351644 0.045701 BFGS: 314 17:06:27 -793.351877 0.045258 BFGS: 315 17:06:27 -793.352109 0.044817 BFGS: 316 17:06:27 -793.352338 0.044378 BFGS: 317 17:06:27 -793.352566 0.043941 BFGS: 318 17:06:28 -793.352791 0.043506 BFGS: 319 17:06:28 -793.353015 0.043073 BFGS: 320 17:06:28 -793.353237 0.042642 BFGS: 321 17:06:29 -793.353457 0.042214 BFGS: 322 17:06:29 -793.353675 0.041787 BFGS: 323 17:06:30 -793.353891 0.041363 BFGS: 324 17:06:30 -793.354105 0.040941 BFGS: 325 17:06:30 -793.354318 0.040521 BFGS: 326 17:06:31 -793.354528 0.040103 BFGS: 327 17:06:31 -793.354737 0.039688 BFGS: 328 17:06:31 -793.354944 0.039274 BFGS: 329 17:06:32 -793.355149 0.038863 BFGS: 330 17:06:32 -793.355352 0.038454 BFGS: 331 17:06:32 -793.355553 0.038047 BFGS: 332 17:06:33 -793.355753 0.037642 BFGS: 333 17:06:33 -793.355951 0.037240 BFGS: 334 17:06:33 -793.356147 0.036839 BFGS: 335 17:06:33 -793.356341 0.036441 BFGS: 336 17:06:33 -793.356534 0.036046 BFGS: 337 17:06:34 -793.356725 0.035652 BFGS: 338 17:06:34 -793.356914 0.035261 BFGS: 339 17:06:34 -793.357102 0.034871 BFGS: 340 17:06:34 -793.357288 0.034484 BFGS: 341 17:06:34 -793.357472 0.034100 BFGS: 342 17:06:34 -793.357654 0.033717 BFGS: 343 17:06:35 -793.357835 0.033337 BFGS: 344 17:06:35 -793.358014 0.032959 BFGS: 345 17:06:35 -793.358191 0.032583 BFGS: 346 17:06:35 -793.358367 0.032209 BFGS: 347 17:06:35 -793.358541 0.031838 BFGS: 348 17:06:35 -793.358714 0.031469 BFGS: 349 17:06:35 -793.358885 0.031102 BFGS: 350 17:06:35 -793.359054 0.030737 BFGS: 351 17:06:35 -793.359222 0.030375 BFGS: 352 17:06:36 -793.359388 0.030015 BFGS: 353 17:06:36 -793.359553 0.029657 BFGS: 354 17:06:36 -793.359716 0.029301 BFGS: 355 17:06:36 -793.359878 0.028947 BFGS: 356 17:06:36 -793.360038 0.028596 BFGS: 357 17:06:36 -793.360196 0.028247 BFGS: 358 17:06:36 -793.360353 0.027900 BFGS: 359 17:06:36 -793.360509 0.027555 BFGS: 360 17:06:36 -793.360663 0.027213 BFGS: 361 17:06:36 -793.360815 0.026873 BFGS: 362 17:06:37 -793.360966 0.026535 BFGS: 363 17:06:37 -793.361116 0.026199 BFGS: 364 17:06:37 -793.361264 0.025866 BFGS: 365 17:06:37 -793.361411 0.025534 BFGS: 366 17:06:37 -793.361556 0.025205 BFGS: 367 17:06:37 -793.361700 0.024878 BFGS: 368 17:06:37 -793.361842 0.024554 BFGS: 369 17:06:37 -793.361983 0.024231 BFGS: 370 17:06:37 -793.362122 0.023911 BFGS: 371 17:06:37 -793.362261 0.023593 BFGS: 372 17:06:37 -793.362397 0.023278 BFGS: 373 17:06:37 -793.362533 0.022964 BFGS: 374 17:06:38 -793.362667 0.022653 BFGS: 375 17:06:38 -793.362800 0.022344 BFGS: 376 17:06:38 -793.362931 0.022037 BFGS: 377 17:06:38 -793.363061 0.021732 BFGS: 378 17:06:38 -793.363190 0.021430 BFGS: 379 17:06:38 -793.363317 0.021130 BFGS: 380 17:06:38 -793.363443 0.020832 BFGS: 381 17:06:38 -793.363568 0.020536 BFGS: 382 17:06:38 -793.363691 0.020243 BFGS: 383 17:06:39 -793.363813 0.019951 BFGS: 384 17:06:39 -793.363934 0.019662 BFGS: 385 17:06:39 -793.364054 0.019376 BFGS: 386 17:06:39 -793.364172 0.019179 BFGS: 387 17:06:39 -793.364289 0.019084 BFGS: 388 17:06:39 -793.364405 0.018989 BFGS: 389 17:06:39 -793.364520 0.018894 BFGS: 390 17:06:39 -793.364633 0.018798 BFGS: 391 17:06:39 -793.364745 0.018703 BFGS: 392 17:06:39 -793.364856 0.018607 BFGS: 393 17:06:39 -793.364966 0.018511 BFGS: 394 17:06:39 -793.365074 0.018414 BFGS: 395 17:06:40 -793.365182 0.018318 BFGS: 396 17:06:40 -793.365288 0.018221 BFGS: 397 17:06:40 -793.365393 0.018124 BFGS: 398 17:06:40 -793.365497 0.018027 BFGS: 399 17:06:40 -793.365600 0.017930 BFGS: 400 17:06:40 -793.365701 0.017832 BFGS: 401 17:06:40 -793.365802 0.017735 BFGS: 402 17:06:40 -793.365901 0.017637 BFGS: 403 17:06:41 -793.365999 0.017539 BFGS: 404 17:06:41 -793.366096 0.017440 BFGS: 405 17:06:41 -793.366192 0.017342 BFGS: 406 17:06:41 -793.366287 0.017243 BFGS: 407 17:06:41 -793.366381 0.017144 BFGS: 408 17:06:41 -793.366473 0.017045 BFGS: 409 17:06:42 -793.366565 0.016946 BFGS: 410 17:06:42 -793.366655 0.016846 BFGS: 411 17:06:42 -793.366745 0.016746 BFGS: 412 17:06:42 -793.366833 0.016647 BFGS: 413 17:06:43 -793.366921 0.016546 BFGS: 414 17:06:43 -793.367007 0.016446 BFGS: 415 17:06:43 -793.367092 0.016345 BFGS: 416 17:06:44 -793.367176 0.016245 BFGS: 417 17:06:44 -793.367260 0.016144 BFGS: 418 17:06:44 -793.367342 0.016042 BFGS: 419 17:06:44 -793.367423 0.015941 BFGS: 420 17:06:44 -793.367503 0.015839 BFGS: 421 17:06:44 -793.367582 0.015738 BFGS: 422 17:06:45 -793.367661 0.015635 BFGS: 423 17:06:45 -793.367738 0.015533 BFGS: 424 17:06:45 -793.367814 0.015431 BFGS: 425 17:06:45 -793.367890 0.015328 BFGS: 426 17:06:45 -793.367964 0.015225 BFGS: 427 17:06:45 -793.368037 0.015122 BFGS: 428 17:06:45 -793.368110 0.015019 BFGS: 429 17:06:46 -793.368181 0.014915 BFGS: 430 17:06:46 -793.368252 0.014811 BFGS: 431 17:06:46 -793.368322 0.014707 BFGS: 432 17:06:46 -793.368390 0.014603 BFGS: 433 17:06:46 -793.368458 0.014499 BFGS: 434 17:06:46 -793.368525 0.014394 BFGS: 435 17:06:46 -793.368591 0.014289 BFGS: 436 17:06:46 -793.368656 0.014184 BFGS: 437 17:06:46 -793.368721 0.014079 BFGS: 438 17:06:47 -793.368784 0.013973 BFGS: 439 17:06:47 -793.368847 0.013867 BFGS: 440 17:06:47 -793.368908 0.013761 BFGS: 441 17:06:47 -793.368969 0.013655 BFGS: 442 17:06:48 -793.369029 0.013548 BFGS: 443 17:06:48 -793.369088 0.013442 BFGS: 444 17:06:48 -793.369147 0.013335 BFGS: 445 17:06:48 -793.369204 0.013228 BFGS: 446 17:06:48 -793.369261 0.013120 BFGS: 447 17:06:48 -793.369316 0.013012 BFGS: 448 17:06:48 -793.369371 0.012905 BFGS: 449 17:06:48 -793.369426 0.012796 BFGS: 450 17:06:49 -793.369479 0.012688 BFGS: 451 17:06:49 -793.369531 0.012579 BFGS: 452 17:06:49 -793.369583 0.012470 BFGS: 453 17:06:49 -793.369634 0.012361 BFGS: 454 17:06:49 -793.369684 0.012252 BFGS: 455 17:06:49 -793.369734 0.012142 BFGS: 456 17:06:50 -793.369783 0.012032 BFGS: 457 17:06:50 -793.369830 0.011922 BFGS: 458 17:06:50 -793.369878 0.011812 BFGS: 459 17:06:50 -793.369924 0.011701 BFGS: 460 17:06:50 -793.369970 0.011590 BFGS: 461 17:06:50 -793.370015 0.011479 BFGS: 462 17:06:51 -793.370059 0.011367 BFGS: 463 17:06:51 -793.370102 0.011256 BFGS: 464 17:06:51 -793.370145 0.011144 BFGS: 465 17:06:51 -793.370187 0.011031 BFGS: 466 17:06:51 -793.370228 0.010919 BFGS: 467 17:06:51 -793.370269 0.010806 BFGS: 468 17:06:52 -793.370309 0.010693 BFGS: 469 17:06:52 -793.370348 0.010579 BFGS: 470 17:06:52 -793.370386 0.010466 BFGS: 471 17:06:52 -793.370424 0.010352 BFGS: 472 17:06:52 -793.370461 0.010237 BFGS: 473 17:06:52 -793.370498 0.010123 BFGS: 474 17:06:52 -793.370533 0.010008 BFGS: 475 17:06:53 -793.370569 0.009892 BFGS: 476 17:06:53 -793.370603 0.009777 BFGS: 477 17:06:53 -793.370637 0.009661 BFGS: 478 17:06:53 -793.370670 0.009544 BFGS: 479 17:06:53 -793.370703 0.009428 BFGS: 480 17:06:53 -793.370734 0.009311 BFGS: 481 17:06:53 -793.370766 0.009194 BFGS: 482 17:06:53 -793.370796 0.009076 BFGS: 483 17:06:53 -793.370826 0.008958 BFGS: 484 17:06:53 -793.370856 0.008840 BFGS: 485 17:06:53 -793.370884 0.008721 BFGS: 486 17:06:53 -793.370912 0.008602 BFGS: 487 17:06:54 -793.370940 0.008482 BFGS: 488 17:06:54 -793.370967 0.008362 BFGS: 489 17:06:54 -793.370993 0.008242 BFGS: 490 17:06:54 -793.371019 0.008121 BFGS: 491 17:06:54 -793.371044 0.008000 BFGS: 492 17:06:54 -793.371069 0.007879 BFGS: 493 17:06:54 -793.371093 0.007757 BFGS: 494 17:06:54 -793.371116 0.007634 BFGS: 495 17:06:55 -793.371139 0.007511 BFGS: 496 17:06:55 -793.371161 0.007388 BFGS: 497 17:06:55 -793.371183 0.007264 BFGS: 498 17:06:55 -793.371204 0.007140 BFGS: 499 17:06:55 -793.371225 0.007015 BFGS: 500 17:06:55 -793.371245 0.006889 BFGS: 501 17:06:55 -793.371264 0.006763 BFGS: 502 17:06:56 -793.371283 0.006637 BFGS: 503 17:06:56 -793.371302 0.006509 BFGS: 504 17:06:56 -793.371320 0.006382 BFGS: 505 17:06:57 -793.371337 0.006253 BFGS: 506 17:06:57 -793.371354 0.006124 BFGS: 507 17:06:57 -793.371371 0.005994 BFGS: 508 17:06:57 -793.371386 0.005864 BFGS: 509 17:06:57 -793.371402 0.005733 BFGS: 510 17:06:58 -793.371417 0.005601 BFGS: 511 17:06:58 -793.371431 0.005468 BFGS: 512 17:06:58 -793.371445 0.005335 BFGS: 513 17:06:58 -793.371458 0.005201 BFGS: 514 17:06:59 -793.371471 0.005066 BFGS: 515 17:06:59 -793.371484 0.004929 BFGS: 516 17:06:59 -793.371495 0.004792 BFGS: 517 17:06:59 -793.371507 0.004654 BFGS: 518 17:06:59 -793.371518 0.004515 BFGS: 519 17:07:00 -793.371528 0.004375 BFGS: 520 17:07:00 -793.371538 0.004233 BFGS: 521 17:07:00 -793.371548 0.004091 BFGS: 522 17:07:00 -793.371557 0.003947 BFGS: 523 17:07:00 -793.371566 0.003801 BFGS: 524 17:07:01 -793.371574 0.003654 BFGS: 525 17:07:01 -793.371582 0.003506 BFGS: 526 17:07:01 -793.371589 0.003356 BFGS: 527 17:07:01 -793.371596 0.003203 BFGS: 528 17:07:01 -793.371603 0.003049 BFGS: 529 17:07:01 -793.371609 0.002893 BFGS: 530 17:07:02 -793.371614 0.002735 BFGS: 531 17:07:02 -793.371620 0.002573 BFGS: 532 17:07:02 -793.371624 0.002409 BFGS: 533 17:07:02 -793.371629 0.002242 BFGS: 534 17:07:02 -793.371633 0.002071 BFGS: 535 17:07:03 -793.371636 0.001897 BFGS: 536 17:07:03 -793.371639 0.001717 BFGS: 537 17:07:03 -793.371642 0.001533 BFGS: 538 17:07:03 -793.371644 0.001342 BFGS: 539 17:07:03 -793.371646 0.001222 BFGS: 540 17:07:03 -793.371648 0.001107 BFGS: 541 17:07:04 -793.371649 0.000978 BFGS: 542 17:07:04 -793.371650 0.000833 BFGS: 543 17:07:04 -793.371650 0.000661 BFGS: 544 17:07:04 -793.371650 0.000551 BFGS: 545 17:07:05 -793.371650 0.000512 BFGS: 546 17:07:05 -793.371650 0.000308 BFGS: 547 17:07:05 -793.371650 0.000244 BFGS: 548 17:07:05 -793.371650 0.000168 BFGS: 549 17:07:05 -793.371650 0.000082 BFGS: 550 17:07:06 -793.371650 0.000050 BFGS: 551 17:07:06 -793.371650 0.000010 BFGS: 552 17:07:06 -793.371650 0.000002 BFGS: 553 17:07:06 -793.371650 0.000001 BFGS: 554 17:07:06 -793.371650 0.000000 BFGS: 555 17:07:06 -793.371650 0.000000 BFGS: 556 17:07:06 -793.371650 0.000000 BFGS: 557 17:07:06 -793.371650 0.000000 BFGS: 558 17:07:07 -793.371650 0.000000 Minimization converged after 558 steps. Maximum force component: 5.205098248250995e-09 eV/Angstrom Maximum stress component: 3.0257889197687375e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 5.79870059e-01 8.40406748e-02] [6.03733899e-35 4.20129941e-01 8.40406748e-02] [0.00000000e+00 5.79870059e-01 9.15959325e-01] [0.00000000e+00 4.20129941e-01 9.15959325e-01] [5.00000000e-01 7.98700586e-02 5.84040675e-01] [5.00000000e-01 9.20129941e-01 5.84040675e-01] [5.00000000e-01 7.98700586e-02 4.15959325e-01] [5.00000000e-01 9.20129941e-01 4.15959325e-01] [8.02228896e-01 9.19330457e-01 1.94349764e-16] [1.97771104e-01 8.06695432e-02 1.94349764e-16] [1.97771104e-01 9.19330457e-01 1.94349764e-16] [8.02228896e-01 8.06695432e-02 1.94349764e-16] [3.02228896e-01 4.19330457e-01 5.00000000e-01] [6.97771104e-01 5.80669543e-01 5.00000000e-01] [6.97771104e-01 4.19330457e-01 5.00000000e-01] [3.02228896e-01 5.80669543e-01 5.00000000e-01] [9.57788753e-01 0.00000000e+00 4.20229238e-01] [4.22112471e-02 0.00000000e+00 4.20229238e-01] [4.22112471e-02 0.00000000e+00 5.79770762e-01] [9.57788753e-01 0.00000000e+00 5.79770762e-01] [4.57788753e-01 5.00000000e-01 9.20229238e-01] [5.42211247e-01 5.00000000e-01 9.20229238e-01] [5.42211247e-01 5.00000000e-01 7.97707619e-02] [4.57788753e-01 5.00000000e-01 7.97707619e-02] [3.54925899e-01 4.17456972e-01 7.60561092e-01] [6.45074101e-01 5.82543028e-01 7.60561092e-01] [6.45074101e-01 4.17456972e-01 2.39438908e-01] [3.54925899e-01 5.82543028e-01 2.39438908e-01] [8.54925899e-01 9.17456972e-01 2.60561092e-01] [1.45074101e-01 8.25430282e-02 2.60561092e-01] [1.45074101e-01 9.17456972e-01 7.39438908e-01] [8.54925899e-01 8.25430282e-02 7.39438908e-01] [6.45074101e-01 5.82543028e-01 2.39438908e-01] [3.54925899e-01 4.17456972e-01 2.39438908e-01] [3.54925899e-01 5.82543028e-01 7.60561092e-01] [6.45074101e-01 4.17456972e-01 7.60561092e-01] [1.45074101e-01 8.25430282e-02 7.39438908e-01] [8.54925899e-01 9.17456972e-01 7.39438908e-01] [8.54925899e-01 8.25430282e-02 2.60561092e-01] [1.45074101e-01 9.17456972e-01 2.60561092e-01] [4.23892106e-01 3.79360011e-01 8.40831062e-01] [5.76107894e-01 6.20639989e-01 8.40831062e-01] [5.76107894e-01 3.79360011e-01 1.59168938e-01] [4.23892106e-01 6.20639989e-01 1.59168938e-01] [9.23892106e-01 8.79360011e-01 3.40831062e-01] [7.61078938e-02 1.20639989e-01 3.40831062e-01] [7.61078938e-02 8.79360011e-01 6.59168938e-01] [9.23892106e-01 1.20639989e-01 6.59168938e-01] [5.76107894e-01 6.20639989e-01 1.59168938e-01] [4.23892106e-01 3.79360011e-01 1.59168938e-01] [4.23892106e-01 6.20639989e-01 8.40831062e-01] [5.76107894e-01 3.79360011e-01 8.40831062e-01] [7.61078938e-02 1.20639989e-01 6.59168938e-01] [9.23892106e-01 8.79360011e-01 6.59168938e-01] [9.23892106e-01 1.20639989e-01 3.40831062e-01] [7.61078938e-02 8.79360011e-01 3.40831062e-01] [3.29170011e-01 3.36800143e-01 6.32150286e-01] [6.70829989e-01 6.63199857e-01 6.32150286e-01] [6.70829989e-01 3.36800143e-01 3.67849714e-01] [3.29170011e-01 6.63199857e-01 3.67849714e-01] [8.29170011e-01 8.36800143e-01 1.32150286e-01] [1.70829989e-01 1.63199857e-01 1.32150286e-01] [1.70829989e-01 8.36800143e-01 8.67849714e-01] [8.29170011e-01 1.63199857e-01 8.67849714e-01] [6.70829989e-01 6.63199857e-01 3.67849714e-01] [3.29170011e-01 3.36800143e-01 3.67849714e-01] [3.29170011e-01 6.63199857e-01 6.32150286e-01] [6.70829989e-01 3.36800143e-01 6.32150286e-01] [1.70829989e-01 1.63199857e-01 8.67849714e-01] [8.29170011e-01 8.36800143e-01 8.67849714e-01] [8.29170011e-01 1.63199857e-01 1.32150286e-01] [1.70829989e-01 8.36800143e-01 1.32150286e-01] [4.58708252e-01 2.51530840e-01 7.79679928e-01] [5.41291748e-01 7.48469160e-01 7.79679928e-01] [5.41291748e-01 2.51530840e-01 2.20320072e-01] [4.58708252e-01 7.48469160e-01 2.20320072e-01] [9.58708252e-01 7.51530840e-01 2.79679928e-01] [4.12917481e-02 2.48469160e-01 2.79679928e-01] [4.12917481e-02 7.51530840e-01 7.20320072e-01] [9.58708252e-01 2.48469160e-01 7.20320072e-01] [5.41291748e-01 7.48469160e-01 2.20320072e-01] [4.58708252e-01 2.51530840e-01 2.20320072e-01] [4.58708252e-01 7.48469160e-01 7.79679928e-01] [5.41291748e-01 2.51530840e-01 7.79679928e-01] [4.12917481e-02 2.48469160e-01 7.20320072e-01] [9.58708252e-01 7.51530840e-01 7.20320072e-01] [9.58708252e-01 2.48469160e-01 2.79679928e-01] [4.12917481e-02 7.51530840e-01 2.79679928e-01] [3.72350992e-01 2.07458451e-01 5.81914930e-01] [6.27649008e-01 7.92541549e-01 5.81914930e-01] [6.27649008e-01 2.07458451e-01 4.18085070e-01] [3.72350992e-01 7.92541549e-01 4.18085070e-01] [8.72350992e-01 7.07458451e-01 8.19149301e-02] [1.27649008e-01 2.92541549e-01 8.19149301e-02] [1.27649008e-01 7.07458451e-01 9.18085070e-01] [8.72350992e-01 2.92541549e-01 9.18085070e-01] [6.27649008e-01 7.92541549e-01 4.18085070e-01] [3.72350992e-01 2.07458451e-01 4.18085070e-01] [3.72350992e-01 7.92541549e-01 5.81914930e-01] [6.27649008e-01 2.07458451e-01 5.81914930e-01] [1.27649008e-01 2.92541549e-01 9.18085070e-01] [8.72350992e-01 7.07458451e-01 9.18085070e-01] [8.72350992e-01 2.92541549e-01 8.19149301e-02] [1.27649008e-01 7.07458451e-01 8.19149301e-02] [4.39740340e-01 1.59670788e-01 6.52628949e-01] [5.60259660e-01 8.40329212e-01 6.52628949e-01] [5.60259660e-01 1.59670788e-01 3.47371051e-01] [4.39740340e-01 8.40329212e-01 3.47371051e-01] [9.39740340e-01 6.59670788e-01 1.52628949e-01] [6.02596599e-02 3.40329212e-01 1.52628949e-01] [6.02596599e-02 6.59670788e-01 8.47371051e-01] [9.39740340e-01 3.40329212e-01 8.47371051e-01] [5.60259660e-01 8.40329212e-01 3.47371051e-01] [4.39740340e-01 1.59670788e-01 3.47371051e-01] [4.39740340e-01 8.40329212e-01 6.52628949e-01] [5.60259660e-01 1.59670788e-01 6.52628949e-01] [6.02596599e-02 3.40329212e-01 8.47371051e-01] [9.39740340e-01 6.59670788e-01 8.47371051e-01] [9.39740340e-01 3.40329212e-01 1.52628949e-01] [6.02596599e-02 6.59670788e-01 1.52628949e-01]] cellpar = Cell([[19.401538262044426, 0.0, 0.0], [0.0, 9.734967363520864, -2.2051197507070288e-33], [0.0, 2.3775514214508043e-31, 9.740791491520373]]) forces = [[ 0.00000000e+00 9.53807720e-10 5.20509825e-09] [ 0.00000000e+00 -9.53807720e-10 5.20509825e-09] [ 0.00000000e+00 9.53807720e-10 -5.20509825e-09] [ 0.00000000e+00 -9.53807720e-10 -5.20509825e-09] [ 0.00000000e+00 9.53807720e-10 5.20509825e-09] [ 0.00000000e+00 -9.53807720e-10 5.20509825e-09] [ 0.00000000e+00 9.53807720e-10 -5.20509825e-09] [ 0.00000000e+00 -9.53807720e-10 -5.20509825e-09] [ 9.39498666e-10 -2.30088418e-09 5.21185635e-43] [-9.39498666e-10 2.30088418e-09 -5.21185635e-43] [-9.39498666e-10 -2.30088418e-09 5.21185635e-43] [ 9.39498666e-10 2.30088418e-09 -5.21185635e-43] [ 9.39498666e-10 -2.30088418e-09 5.21185635e-43] [-9.39498666e-10 2.30088418e-09 -5.21185635e-43] [-9.39498666e-10 -2.30088418e-09 5.21185635e-43] [ 9.39498666e-10 2.30088418e-09 -5.21185635e-43] [ 1.08701515e-09 8.29031582e-41 3.39652960e-09] [-1.08701515e-09 8.29031582e-41 3.39652960e-09] [-1.08701515e-09 -8.29031582e-41 -3.39652960e-09] [ 1.08701515e-09 -8.29031582e-41 -3.39652960e-09] [ 1.08701515e-09 8.29031582e-41 3.39652960e-09] [-1.08701515e-09 8.29031582e-41 3.39652960e-09] [-1.08701515e-09 -8.29031582e-41 -3.39652960e-09] [ 1.08701515e-09 -8.29031582e-41 -3.39652960e-09] [ 2.38800755e-09 2.76309780e-09 3.48812263e-09] [-2.38800755e-09 -2.76309780e-09 3.48812263e-09] [-2.38800755e-09 2.76309780e-09 -3.48812263e-09] [ 2.38800755e-09 -2.76309780e-09 -3.48812263e-09] [ 2.38800755e-09 2.76309780e-09 3.48812263e-09] [-2.38800755e-09 -2.76309780e-09 3.48812263e-09] [-2.38800755e-09 2.76309780e-09 -3.48812263e-09] [ 2.38800755e-09 -2.76309780e-09 -3.48812263e-09] [-2.38800755e-09 -2.76309780e-09 -3.48812263e-09] [ 2.38800755e-09 2.76309780e-09 -3.48812263e-09] [ 2.38800755e-09 -2.76309780e-09 3.48812263e-09] [-2.38800755e-09 2.76309780e-09 3.48812263e-09] [-2.38800755e-09 -2.76309780e-09 -3.48812263e-09] [ 2.38800755e-09 2.76309780e-09 -3.48812263e-09] [ 2.38800755e-09 -2.76309780e-09 3.48812263e-09] [-2.38800755e-09 2.76309780e-09 3.48812263e-09] [-1.95343310e-09 2.75520447e-10 -1.19777070e-09] [ 1.95343310e-09 -2.75520447e-10 -1.19777070e-09] [ 1.95343310e-09 2.75520447e-10 1.19777070e-09] [-1.95343310e-09 -2.75520447e-10 1.19777070e-09] [-1.95343310e-09 2.75520447e-10 -1.19777070e-09] [ 1.95343310e-09 -2.75520447e-10 -1.19777070e-09] [ 1.95343310e-09 2.75520447e-10 1.19777070e-09] [-1.95343310e-09 -2.75520447e-10 1.19777070e-09] [ 1.95343310e-09 -2.75520447e-10 1.19777070e-09] [-1.95343310e-09 2.75520447e-10 1.19777070e-09] [-1.95343310e-09 -2.75520447e-10 -1.19777070e-09] [ 1.95343310e-09 2.75520447e-10 -1.19777070e-09] [ 1.95343310e-09 -2.75520447e-10 1.19777070e-09] [-1.95343310e-09 2.75520447e-10 1.19777070e-09] [-1.95343310e-09 -2.75520447e-10 -1.19777070e-09] [ 1.95343310e-09 2.75520447e-10 -1.19777070e-09] [-1.11678239e-09 -2.70635810e-09 -4.54308110e-09] [ 1.11678239e-09 2.70635810e-09 -4.54308110e-09] [ 1.11678239e-09 -2.70635810e-09 4.54308110e-09] [-1.11678239e-09 2.70635810e-09 4.54308110e-09] [-1.11678239e-09 -2.70635810e-09 -4.54308110e-09] [ 1.11678239e-09 2.70635810e-09 -4.54308110e-09] [ 1.11678239e-09 -2.70635810e-09 4.54308110e-09] [-1.11678239e-09 2.70635810e-09 4.54308110e-09] [ 1.11678239e-09 2.70635810e-09 4.54308110e-09] [-1.11678239e-09 -2.70635810e-09 4.54308110e-09] [-1.11678239e-09 2.70635810e-09 -4.54308110e-09] [ 1.11678239e-09 -2.70635810e-09 -4.54308110e-09] [ 1.11678239e-09 2.70635810e-09 4.54308110e-09] [-1.11678239e-09 -2.70635810e-09 4.54308110e-09] [-1.11678239e-09 2.70635810e-09 -4.54308110e-09] [ 1.11678239e-09 -2.70635810e-09 -4.54308110e-09] [ 1.59421716e-09 -2.72437987e-09 -9.44798358e-10] [-1.59421716e-09 2.72437987e-09 -9.44798358e-10] [-1.59421716e-09 -2.72437987e-09 9.44798358e-10] [ 1.59421716e-09 2.72437987e-09 9.44798358e-10] [ 1.59421716e-09 -2.72437987e-09 -9.44798358e-10] [-1.59421716e-09 2.72437987e-09 -9.44798358e-10] [-1.59421716e-09 -2.72437987e-09 9.44798358e-10] [ 1.59421716e-09 2.72437987e-09 9.44798358e-10] [-1.59421716e-09 2.72437987e-09 9.44798358e-10] [ 1.59421716e-09 -2.72437987e-09 9.44798358e-10] [ 1.59421716e-09 2.72437987e-09 -9.44798358e-10] [-1.59421716e-09 -2.72437987e-09 -9.44798358e-10] [-1.59421716e-09 2.72437987e-09 9.44798358e-10] [ 1.59421716e-09 -2.72437987e-09 9.44798358e-10] [ 1.59421716e-09 2.72437987e-09 -9.44798358e-10] [-1.59421716e-09 -2.72437987e-09 -9.44798358e-10] [-1.33059042e-09 1.49041727e-09 8.70949771e-11] [ 1.33059042e-09 -1.49041727e-09 8.70949771e-11] [ 1.33059042e-09 1.49041727e-09 -8.70949771e-11] [-1.33059042e-09 -1.49041727e-09 -8.70949771e-11] [-1.33059042e-09 1.49041727e-09 8.70949771e-11] [ 1.33059042e-09 -1.49041727e-09 8.70949771e-11] [ 1.33059042e-09 1.49041727e-09 -8.70949771e-11] [-1.33059042e-09 -1.49041727e-09 -8.70949771e-11] [ 1.33059042e-09 -1.49041727e-09 -8.70949771e-11] [-1.33059042e-09 1.49041727e-09 -8.70949771e-11] [-1.33059042e-09 -1.49041727e-09 8.70949771e-11] [ 1.33059042e-09 1.49041727e-09 8.70949771e-11] [ 1.33059042e-09 -1.49041727e-09 -8.70949771e-11] [-1.33059042e-09 1.49041727e-09 -8.70949771e-11] [-1.33059042e-09 -1.49041727e-09 8.70949771e-11] [ 1.33059042e-09 1.49041727e-09 8.70949771e-11] [ 2.67788264e-09 6.46181945e-10 -3.49579747e-10] [-2.67788264e-09 -6.46181945e-10 -3.49579747e-10] [-2.67788264e-09 6.46181945e-10 3.49579747e-10] [ 2.67788264e-09 -6.46181945e-10 3.49579747e-10] [ 2.67788264e-09 6.46181945e-10 -3.49579747e-10] [-2.67788264e-09 -6.46181945e-10 -3.49579747e-10] [-2.67788264e-09 6.46181945e-10 3.49579747e-10] [ 2.67788264e-09 -6.46181945e-10 3.49579747e-10] [-2.67788264e-09 -6.46181945e-10 3.49579747e-10] [ 2.67788264e-09 6.46181945e-10 3.49579747e-10] [ 2.67788264e-09 -6.46181945e-10 -3.49579747e-10] [-2.67788264e-09 6.46181945e-10 -3.49579747e-10] [-2.67788264e-09 -6.46181945e-10 3.49579747e-10] [ 2.67788264e-09 6.46181945e-10 3.49579747e-10] [ 2.67788264e-09 -6.46181945e-10 -3.49579747e-10] [-2.67788264e-09 6.46181945e-10 -3.49579747e-10]] stress = [ 3.02578892e-11 -2.53071709e-11 -1.06616990e-11 1.03987635e-33 0.00000000e+00 0.00000000e+00] energy per atom = -6.611430419983 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0