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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_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 -822.711423 1.449736 BFGS: 1 16:05:43 -823.540409 0.722805 BFGS: 2 16:05:44 -823.732994 0.483674 BFGS: 3 16:05:44 -823.914779 0.320133 BFGS: 4 16:05:45 -824.074173 0.274178 BFGS: 5 16:05:45 -824.127265 0.145459 BFGS: 6 16:05:46 -824.139132 0.121401 BFGS: 7 16:05:47 -824.148253 0.120911 BFGS: 8 16:05:48 -824.159985 0.113796 BFGS: 9 16:05:49 -824.173324 0.114863 BFGS: 10 16:05:50 -824.181173 0.116913 BFGS: 11 16:05:51 -824.189840 0.123863 BFGS: 12 16:05:52 -824.195634 0.125501 BFGS: 13 16:05:53 -824.198836 0.122215 BFGS: 14 16:05:53 -824.200942 0.115300 BFGS: 15 16:05:54 -824.202891 0.105324 BFGS: 16 16:05:55 -824.204479 0.096550 BFGS: 17 16:05:56 -824.205358 0.092809 BFGS: 18 16:05:57 -824.206535 0.092289 BFGS: 19 16:05:58 -824.208607 0.092959 BFGS: 20 16:05:58 -824.212720 0.097638 BFGS: 21 16:05:59 -824.217156 0.101872 BFGS: 22 16:06:00 -824.221556 0.104595 BFGS: 23 16:06:00 -824.225796 0.104727 BFGS: 24 16:06:01 -824.229979 0.115659 BFGS: 25 16:06:02 -824.234269 0.122105 BFGS: 26 16:06:02 -824.238727 0.123057 BFGS: 27 16:06:03 -824.243336 0.120322 BFGS: 28 16:06:04 -824.248055 0.115146 BFGS: 29 16:06:04 -824.252833 0.108385 BFGS: 30 16:06:05 -824.257621 0.100627 BFGS: 31 16:06:05 -824.262374 0.092285 BFGS: 32 16:06:06 -824.267049 0.083649 BFGS: 33 16:06:07 -824.271609 0.074921 BFGS: 34 16:06:08 -824.276016 0.069643 BFGS: 35 16:06:08 -824.280235 0.066181 BFGS: 36 16:06:09 -824.284230 0.062122 BFGS: 37 16:06:09 -824.287966 0.057506 BFGS: 38 16:06:10 -824.291408 0.052357 BFGS: 39 16:06:10 -824.294519 0.046690 BFGS: 40 16:06:11 -824.297264 0.040504 BFGS: 41 16:06:12 -824.299602 0.033784 BFGS: 42 16:06:12 -824.301493 0.030237 BFGS: 43 16:06:13 -824.302890 0.031639 BFGS: 44 16:06:13 -824.303734 0.033143 BFGS: 45 16:06:13 -824.303961 0.034139 BFGS: 46 16:06:14 -824.304024 0.034295 BFGS: 47 16:06:14 -824.304176 0.034467 BFGS: 48 16:06:15 -824.304235 0.034377 BFGS: 49 16:06:15 -824.304336 0.034181 BFGS: 50 16:06:16 -824.304535 0.033913 BFGS: 51 16:06:17 -824.305082 0.033452 BFGS: 52 16:06:17 -824.306421 0.033901 BFGS: 53 16:06:18 -824.307843 0.040903 BFGS: 54 16:06:19 -824.309327 0.045380 BFGS: 55 16:06:19 -824.310869 0.048594 BFGS: 56 16:06:20 -824.312454 0.051054 BFGS: 57 16:06:21 -824.314073 0.053010 BFGS: 58 16:06:21 -824.315717 0.054604 BFGS: 59 16:06:22 -824.317381 0.055924 BFGS: 60 16:06:23 -824.319060 0.057027 BFGS: 61 16:06:24 -824.320751 0.057955 BFGS: 62 16:06:25 -824.322451 0.058739 BFGS: 63 16:06:25 -824.324158 0.059401 BFGS: 64 16:06:26 -824.325870 0.059960 BFGS: 65 16:06:27 -824.327585 0.060431 BFGS: 66 16:06:27 -824.329302 0.060826 BFGS: 67 16:06:27 -824.331021 0.061154 BFGS: 68 16:06:28 -824.332737 0.061425 BFGS: 69 16:06:29 -824.334450 0.061639 BFGS: 70 16:06:30 -824.336160 0.061795 BFGS: 71 16:06:30 -824.337867 0.061897 BFGS: 72 16:06:31 -824.339568 0.061949 BFGS: 73 16:06:32 -824.341263 0.061956 BFGS: 74 16:06:32 -824.342952 0.061922 BFGS: 75 16:06:32 -824.344635 0.061851 BFGS: 76 16:06:33 -824.346309 0.061748 BFGS: 77 16:06:33 -824.347976 0.061617 BFGS: 78 16:06:33 -824.349634 0.061461 BFGS: 79 16:06:34 -824.351284 0.061282 BFGS: 80 16:06:34 -824.352925 0.061084 BFGS: 81 16:06:35 -824.354557 0.060869 BFGS: 82 16:06:36 -824.356179 0.060639 BFGS: 83 16:06:36 -824.357792 0.060395 BFGS: 84 16:06:37 -824.359395 0.060140 BFGS: 85 16:06:37 -824.360989 0.059875 BFGS: 86 16:06:38 -824.362573 0.059601 BFGS: 87 16:06:38 -824.364148 0.059319 BFGS: 88 16:06:39 -824.365712 0.059030 BFGS: 89 16:06:39 -824.367267 0.058736 BFGS: 90 16:06:40 -824.368813 0.058437 BFGS: 91 16:06:41 -824.370348 0.058133 BFGS: 92 16:06:41 -824.371874 0.057825 BFGS: 93 16:06:42 -824.373390 0.057515 BFGS: 94 16:06:42 -824.374897 0.057202 BFGS: 95 16:06:42 -824.376395 0.056887 BFGS: 96 16:06:42 -824.377883 0.056570 BFGS: 97 16:06:42 -824.379361 0.056252 BFGS: 98 16:06:43 -824.380830 0.055932 BFGS: 99 16:06:44 -824.382291 0.055613 BFGS: 100 16:06:44 -824.383742 0.055293 BFGS: 101 16:06:45 -824.385184 0.054973 BFGS: 102 16:06:46 -824.386617 0.054653 BFGS: 103 16:06:47 -824.388042 0.054334 BFGS: 104 16:06:48 -824.389458 0.054015 BFGS: 105 16:06:48 -824.390865 0.053697 BFGS: 106 16:06:49 -824.392264 0.053380 BFGS: 107 16:06:50 -824.393655 0.053065 BFGS: 108 16:06:50 -824.395037 0.052751 BFGS: 109 16:06:51 -824.396412 0.052438 BFGS: 110 16:06:51 -824.397778 0.052730 BFGS: 111 16:06:52 -824.399136 0.053414 BFGS: 112 16:06:53 -824.400487 0.054096 BFGS: 113 16:06:53 -824.401830 0.054777 BFGS: 114 16:06:54 -824.403166 0.055457 BFGS: 115 16:06:55 -824.404494 0.056136 BFGS: 116 16:06:56 -824.405814 0.056814 BFGS: 117 16:06:56 -824.407128 0.057491 BFGS: 118 16:06:57 -824.408435 0.058167 BFGS: 119 16:06:58 -824.409734 0.058842 BFGS: 120 16:06:58 -824.411027 0.059516 BFGS: 121 16:06:59 -824.412313 0.060189 BFGS: 122 16:07:00 -824.413593 0.060862 BFGS: 123 16:07:01 -824.414866 0.061534 BFGS: 124 16:07:01 -824.416133 0.062205 BFGS: 125 16:07:02 -824.417393 0.062875 BFGS: 126 16:07:02 -824.418648 0.063544 BFGS: 127 16:07:03 -824.419896 0.064213 BFGS: 128 16:07:04 -824.421139 0.064881 BFGS: 129 16:07:04 -824.422376 0.065548 BFGS: 130 16:07:05 -824.423607 0.066215 BFGS: 131 16:07:05 -824.424833 0.066881 BFGS: 132 16:07:06 -824.426053 0.067546 BFGS: 133 16:07:07 -824.427268 0.068211 BFGS: 134 16:07:07 -824.428477 0.068875 BFGS: 135 16:07:08 -824.429682 0.069538 BFGS: 136 16:07:08 -824.430882 0.070201 BFGS: 137 16:07:09 -824.432077 0.070863 BFGS: 138 16:07:09 -824.433266 0.071525 BFGS: 139 16:07:10 -824.434452 0.072186 BFGS: 140 16:07:11 -824.435632 0.072846 BFGS: 141 16:07:11 -824.436809 0.073506 BFGS: 142 16:07:12 -824.437980 0.074165 BFGS: 143 16:07:13 -824.439148 0.074824 BFGS: 144 16:07:14 -824.440311 0.075482 BFGS: 145 16:07:15 -824.441470 0.076139 BFGS: 146 16:07:15 -824.442626 0.076796 BFGS: 147 16:07:16 -824.443777 0.077453 BFGS: 148 16:07:17 -824.444924 0.078109 BFGS: 149 16:07:17 -824.446068 0.078764 BFGS: 150 16:07:17 -824.447207 0.079418 BFGS: 151 16:07:18 -824.448343 0.080073 BFGS: 152 16:07:19 -824.449476 0.080726 BFGS: 153 16:07:20 -824.450604 0.081384 BFGS: 154 16:07:20 -824.451724 0.082060 BFGS: 155 16:07:21 -824.452837 0.082748 BFGS: 156 16:07:21 -824.453944 0.083419 BFGS: 157 16:07:22 -824.455045 0.084074 BFGS: 158 16:07:22 -824.456137 0.084714 BFGS: 159 16:07:23 -824.457222 0.085340 BFGS: 160 16:07:24 -824.458299 0.085954 BFGS: 161 16:07:25 -824.459368 0.086557 BFGS: 162 16:07:25 -824.460429 0.087152 BFGS: 163 16:07:26 -824.461480 0.087739 BFGS: 164 16:07:27 -824.462523 0.088319 BFGS: 165 16:07:27 -824.463558 0.088893 BFGS: 166 16:07:28 -824.464583 0.089461 BFGS: 167 16:07:29 -824.465600 0.090026 BFGS: 168 16:07:29 -824.466608 0.090586 BFGS: 169 16:07:30 -824.467607 0.091143 BFGS: 170 16:07:31 -824.468598 0.091697 BFGS: 171 16:07:31 -824.469580 0.092249 BFGS: 172 16:07:32 -824.470554 0.092798 BFGS: 173 16:07:33 -824.471520 0.093346 BFGS: 174 16:07:33 -824.472477 0.093892 BFGS: 175 16:07:34 -824.473426 0.094437 BFGS: 176 16:07:34 -824.474368 0.094981 BFGS: 177 16:07:35 -824.475301 0.095524 BFGS: 178 16:07:35 -824.476228 0.096066 BFGS: 179 16:07:36 -824.477146 0.096607 BFGS: 180 16:07:37 -824.478058 0.097148 BFGS: 181 16:07:37 -824.478963 0.097689 BFGS: 182 16:07:38 -824.479861 0.098229 BFGS: 183 16:07:38 -824.480752 0.098770 BFGS: 184 16:07:39 -824.481636 0.099310 BFGS: 185 16:07:40 -824.482514 0.099850 BFGS: 186 16:07:40 -824.483387 0.100390 BFGS: 187 16:07:41 -824.484253 0.100930 BFGS: 188 16:07:41 -824.485113 0.101470 BFGS: 189 16:07:42 -824.485968 0.102010 BFGS: 190 16:07:43 -824.486817 0.102550 BFGS: 191 16:07:43 -824.487660 0.103091 BFGS: 192 16:07:44 -824.488499 0.103631 BFGS: 193 16:07:45 -824.489333 0.104172 BFGS: 194 16:07:46 -824.490161 0.104714 BFGS: 195 16:07:47 -824.490985 0.105255 BFGS: 196 16:07:47 -824.491805 0.105797 BFGS: 197 16:07:48 -824.492620 0.106339 BFGS: 198 16:07:49 -824.493431 0.106881 BFGS: 199 16:07:49 -824.494237 0.107423 BFGS: 200 16:07:50 -824.495040 0.107966 BFGS: 201 16:07:50 -824.495838 0.108509 BFGS: 202 16:07:51 -824.496633 0.109052 BFGS: 203 16:07:52 -824.497425 0.109596 BFGS: 204 16:07:52 -824.498212 0.110139 BFGS: 205 16:07:53 -824.498997 0.110683 BFGS: 206 16:07:54 -824.499778 0.111227 BFGS: 207 16:07:54 -824.500550 0.111797 BFGS: 208 16:07:55 -824.501314 0.112436 BFGS: 209 16:07:55 -824.502071 0.113071 BFGS: 210 16:07:56 -824.502822 0.113679 BFGS: 211 16:07:56 -824.503567 0.114258 BFGS: 212 16:07:56 -824.504304 0.114811 BFGS: 213 16:07:57 -824.505033 0.115341 BFGS: 214 16:07:57 -824.505755 0.115849 BFGS: 215 16:07:57 -824.506470 0.116339 BFGS: 216 16:07:58 -824.507177 0.116812 BFGS: 217 16:07:58 -824.507877 0.117269 BFGS: 218 16:07:59 -824.508569 0.117714 BFGS: 219 16:07:59 -824.509254 0.118146 BFGS: 220 16:08:00 -824.509932 0.118568 BFGS: 221 16:08:01 -824.510603 0.118980 BFGS: 222 16:08:01 -824.511268 0.119383 BFGS: 223 16:08:01 -824.511927 0.119779 BFGS: 224 16:08:02 -824.512579 0.120168 BFGS: 225 16:08:02 -824.513226 0.120550 BFGS: 226 16:08:03 -824.513868 0.120927 BFGS: 227 16:08:03 -824.514504 0.121299 BFGS: 228 16:08:04 -824.515136 0.121666 BFGS: 229 16:08:04 -824.515764 0.122030 BFGS: 230 16:08:04 -824.516389 0.122390 BFGS: 231 16:08:05 -824.517009 0.122746 BFGS: 232 16:08:05 -824.517627 0.123100 BFGS: 233 16:08:05 -824.518242 0.123451 BFGS: 234 16:08:05 -824.518854 0.123800 BFGS: 235 16:08:06 -824.519465 0.124147 BFGS: 236 16:08:06 -824.520074 0.124493 BFGS: 237 16:08:07 -824.520681 0.124836 BFGS: 238 16:08:07 -824.521288 0.125179 BFGS: 239 16:08:08 -824.521894 0.125520 BFGS: 240 16:08:08 -824.522499 0.125861 BFGS: 241 16:08:09 -824.523104 0.126201 BFGS: 242 16:08:09 -824.523707 0.126576 BFGS: 243 16:08:10 -824.524310 0.126989 BFGS: 244 16:08:10 -824.524917 0.127403 BFGS: 245 16:08:11 -824.525527 0.127801 BFGS: 246 16:08:11 -824.526142 0.128181 BFGS: 247 16:08:12 -824.526762 0.128545 BFGS: 248 16:08:12 -824.527385 0.128893 BFGS: 249 16:08:13 -824.528014 0.129227 BFGS: 250 16:08:13 -824.528647 0.129549 BFGS: 251 16:08:14 -824.529285 0.129859 BFGS: 252 16:08:14 -824.529927 0.130160 BFGS: 253 16:08:15 -824.530574 0.130453 BFGS: 254 16:08:16 -824.531226 0.130738 BFGS: 255 16:08:16 -824.531883 0.131017 BFGS: 256 16:08:17 -824.532545 0.131290 BFGS: 257 16:08:17 -824.533211 0.131559 BFGS: 258 16:08:18 -824.533882 0.131825 BFGS: 259 16:08:18 -824.534557 0.132087 BFGS: 260 16:08:18 -824.535237 0.132347 BFGS: 261 16:08:19 -824.535921 0.132605 BFGS: 262 16:08:19 -824.536609 0.132863 BFGS: 263 16:08:20 -824.537301 0.133119 BFGS: 264 16:08:20 -824.537997 0.133376 BFGS: 265 16:08:20 -824.538697 0.133632 BFGS: 266 16:08:21 -824.539400 0.133889 BFGS: 267 16:08:21 -824.540106 0.134148 BFGS: 268 16:08:22 -824.540815 0.134407 BFGS: 269 16:08:22 -824.541527 0.134669 BFGS: 270 16:08:22 -824.542242 0.134932 BFGS: 271 16:08:22 -824.542958 0.135197 BFGS: 272 16:08:23 -824.543677 0.135465 BFGS: 273 16:08:23 -824.544397 0.135735 BFGS: 274 16:08:23 -824.545119 0.136007 BFGS: 275 16:08:24 -824.545841 0.136282 BFGS: 276 16:08:24 -824.546566 0.136555 BFGS: 277 16:08:25 -824.547294 0.136825 BFGS: 278 16:08:25 -824.548027 0.137091 BFGS: 279 16:08:26 -824.548766 0.137354 BFGS: 280 16:08:26 -824.549512 0.137612 BFGS: 281 16:08:26 -824.550266 0.137866 BFGS: 282 16:08:27 -824.551029 0.138114 BFGS: 283 16:08:27 -824.551802 0.138358 BFGS: 284 16:08:28 -824.552586 0.138596 BFGS: 285 16:08:28 -824.553382 0.138828 BFGS: 286 16:08:29 -824.554190 0.139055 BFGS: 287 16:08:29 -824.555011 0.139276 BFGS: 288 16:08:29 -824.555846 0.139491 BFGS: 289 16:08:30 -824.556695 0.139701 BFGS: 290 16:08:30 -824.557559 0.139905 BFGS: 291 16:08:30 -824.558438 0.140104 BFGS: 292 16:08:31 -824.559332 0.140298 BFGS: 293 16:08:31 -824.560242 0.140487 BFGS: 294 16:08:32 -824.561169 0.140670 BFGS: 295 16:08:32 -824.562112 0.140849 BFGS: 296 16:08:32 -824.563072 0.141024 BFGS: 297 16:08:33 -824.564049 0.141194 BFGS: 298 16:08:33 -824.565043 0.141361 BFGS: 299 16:08:34 -824.566054 0.141524 BFGS: 300 16:08:34 -824.567082 0.141683 BFGS: 301 16:08:35 -824.568127 0.141839 BFGS: 302 16:08:35 -824.569190 0.141992 BFGS: 303 16:08:35 -824.570270 0.142143 BFGS: 304 16:08:36 -824.571366 0.142291 BFGS: 305 16:08:36 -824.572480 0.142437 BFGS: 306 16:08:37 -824.573611 0.142582 BFGS: 307 16:08:37 -824.574758 0.142724 BFGS: 308 16:08:38 -824.575922 0.142866 BFGS: 309 16:08:38 -824.577101 0.143006 BFGS: 310 16:08:38 -824.578297 0.143146 BFGS: 311 16:08:39 -824.579507 0.143286 BFGS: 312 16:08:39 -824.580730 0.143426 BFGS: 313 16:08:40 -824.581952 0.143592 BFGS: 314 16:08:40 -824.583174 0.143763 BFGS: 315 16:08:41 -824.584397 0.143934 BFGS: 316 16:08:41 -824.585620 0.144104 BFGS: 317 16:08:42 -824.586844 0.144273 BFGS: 318 16:08:42 -824.588068 0.144441 BFGS: 319 16:08:43 -824.589293 0.144609 BFGS: 320 16:08:44 -824.590518 0.144777 BFGS: 321 16:08:44 -824.591744 0.144946 BFGS: 322 16:08:44 -824.592971 0.145114 BFGS: 323 16:08:45 -824.594198 0.145284 BFGS: 324 16:08:45 -824.595425 0.145454 BFGS: 325 16:08:46 -824.596653 0.145625 BFGS: 326 16:08:47 -824.597880 0.145796 BFGS: 327 16:08:47 -824.599109 0.145967 BFGS: 328 16:08:48 -824.600337 0.146139 BFGS: 329 16:08:49 -824.601565 0.146312 BFGS: 330 16:08:49 -824.602793 0.146484 BFGS: 331 16:08:50 -824.604021 0.146657 BFGS: 332 16:08:50 -824.605249 0.146829 BFGS: 333 16:08:51 -824.606477 0.147001 BFGS: 334 16:08:51 -824.607704 0.147172 BFGS: 335 16:08:51 -824.608931 0.147342 BFGS: 336 16:08:52 -824.610158 0.147510 BFGS: 337 16:08:52 -824.611385 0.147676 BFGS: 338 16:08:53 -824.612611 0.147839 BFGS: 339 16:08:54 -824.613838 0.148001 BFGS: 340 16:08:54 -824.615063 0.148160 BFGS: 341 16:08:54 -824.616289 0.148317 BFGS: 342 16:08:54 -824.617514 0.148471 BFGS: 343 16:08:54 -824.618740 0.148619 BFGS: 344 16:08:55 -824.619966 0.148758 BFGS: 345 16:08:55 -824.621192 0.148888 BFGS: 346 16:08:55 -824.622419 0.149008 BFGS: 347 16:08:55 -824.623646 0.149119 BFGS: 348 16:08:55 -824.624873 0.149222 BFGS: 349 16:08:55 -824.626102 0.149316 BFGS: 350 16:08:55 -824.627331 0.149403 BFGS: 351 16:08:56 -824.628560 0.149482 BFGS: 352 16:08:56 -824.629791 0.149554 BFGS: 353 16:08:56 -824.631022 0.149618 BFGS: 354 16:08:56 -824.632254 0.149676 BFGS: 355 16:08:57 -824.633487 0.149728 BFGS: 356 16:08:57 -824.634722 0.149772 BFGS: 357 16:08:57 -824.635958 0.149811 BFGS: 358 16:08:58 -824.637195 0.149844 BFGS: 359 16:08:58 -824.638433 0.149870 BFGS: 360 16:08:58 -824.639674 0.149890 BFGS: 361 16:08:59 -824.640916 0.149905 BFGS: 362 16:08:59 -824.642160 0.149914 BFGS: 363 16:09:00 -824.643405 0.149925 BFGS: 364 16:09:00 -824.644652 0.149939 BFGS: 365 16:09:01 -824.645902 0.149947 BFGS: 366 16:09:01 -824.647157 0.149947 BFGS: 367 16:09:02 -824.648416 0.149937 BFGS: 368 16:09:02 -824.649680 0.149916 BFGS: 369 16:09:02 -824.650949 0.149886 BFGS: 370 16:09:02 -824.652223 0.149845 BFGS: 371 16:09:02 -824.653504 0.149795 BFGS: 372 16:09:03 -824.654791 0.149734 BFGS: 373 16:09:03 -824.656084 0.149663 BFGS: 374 16:09:03 -824.657384 0.149583 BFGS: 375 16:09:03 -824.658691 0.149492 BFGS: 376 16:09:03 -824.660006 0.149391 BFGS: 377 16:09:03 -824.661329 0.149280 BFGS: 378 16:09:04 -824.662661 0.149160 BFGS: 379 16:09:04 -824.664001 0.149029 BFGS: 380 16:09:04 -824.665351 0.148887 BFGS: 381 16:09:04 -824.666710 0.148736 BFGS: 382 16:09:04 -824.668080 0.148574 BFGS: 383 16:09:04 -824.669460 0.148402 BFGS: 384 16:09:05 -824.670852 0.148219 BFGS: 385 16:09:05 -824.672256 0.148026 BFGS: 386 16:09:05 -824.673672 0.147821 BFGS: 387 16:09:05 -824.675100 0.147606 BFGS: 388 16:09:05 -824.676543 0.147379 BFGS: 389 16:09:05 -824.677999 0.147141 BFGS: 390 16:09:05 -824.679470 0.146891 BFGS: 391 16:09:06 -824.680957 0.146629 BFGS: 392 16:09:06 -824.682460 0.146354 BFGS: 393 16:09:06 -824.683979 0.146068 BFGS: 394 16:09:06 -824.685516 0.145768 BFGS: 395 16:09:06 -824.687071 0.145455 BFGS: 396 16:09:07 -824.688645 0.145129 BFGS: 397 16:09:07 -824.690239 0.144789 BFGS: 398 16:09:07 -824.691854 0.144434 BFGS: 399 16:09:07 -824.693491 0.144066 BFGS: 400 16:09:07 -824.695142 0.143690 BFGS: 401 16:09:07 -824.696836 0.143324 BFGS: 402 16:09:08 -824.698576 0.142923 BFGS: 403 16:09:08 -824.700364 0.142484 BFGS: 404 16:09:08 -824.702200 0.142005 BFGS: 405 16:09:08 -824.704086 0.141484 BFGS: 406 16:09:08 -824.706024 0.140923 BFGS: 407 16:09:08 -824.708015 0.140324 BFGS: 408 16:09:09 -824.710066 0.139701 BFGS: 409 16:09:09 -824.712198 0.139044 BFGS: 410 16:09:09 -824.714414 0.138323 BFGS: 411 16:09:09 -824.716718 0.137535 BFGS: 412 16:09:09 -824.719111 0.136679 BFGS: 413 16:09:10 -824.721597 0.135755 BFGS: 414 16:09:10 -824.724177 0.134764 BFGS: 415 16:09:10 -824.726854 0.133708 BFGS: 416 16:09:11 -824.729636 0.132583 BFGS: 417 16:09:11 -824.732538 0.131382 BFGS: 418 16:09:11 -824.735564 0.130100 BFGS: 419 16:09:11 -824.738716 0.128736 BFGS: 420 16:09:12 -824.741998 0.127289 BFGS: 421 16:09:12 -824.745415 0.125758 BFGS: 422 16:09:12 -824.748970 0.124140 BFGS: 423 16:09:12 -824.752667 0.122435 BFGS: 424 16:09:12 -824.756511 0.120639 BFGS: 425 16:09:12 -824.760506 0.118749 BFGS: 426 16:09:13 -824.764657 0.117089 BFGS: 427 16:09:13 -824.768969 0.116156 BFGS: 428 16:09:13 -824.773449 0.115145 BFGS: 429 16:09:13 -824.778102 0.114048 BFGS: 430 16:09:13 -824.782935 0.112860 BFGS: 431 16:09:13 -824.787956 0.111573 BFGS: 432 16:09:14 -824.793174 0.110178 BFGS: 433 16:09:14 -824.798597 0.108666 BFGS: 434 16:09:14 -824.804238 0.107025 BFGS: 435 16:09:14 -824.810107 0.105243 BFGS: 436 16:09:14 -824.816220 0.103304 BFGS: 437 16:09:15 -824.822586 0.101192 BFGS: 438 16:09:15 -824.828848 0.099019 BFGS: 439 16:09:15 -824.835011 0.096785 BFGS: 440 16:09:15 -824.841078 0.094488 BFGS: 441 16:09:15 -824.847053 0.092129 BFGS: 442 16:09:15 -824.852938 0.089705 BFGS: 443 16:09:15 -824.858737 0.087217 BFGS: 444 16:09:15 -824.864450 0.084663 BFGS: 445 16:09:15 -824.870080 0.083617 BFGS: 446 16:09:16 -824.875628 0.083024 BFGS: 447 16:09:16 -824.881094 0.082311 BFGS: 448 16:09:16 -824.886479 0.081473 BFGS: 449 16:09:16 -824.891783 0.080506 BFGS: 450 16:09:16 -824.897006 0.079405 BFGS: 451 16:09:16 -824.902146 0.078166 BFGS: 452 16:09:17 -824.907203 0.076780 BFGS: 453 16:09:17 -824.912174 0.075241 BFGS: 454 16:09:17 -824.917058 0.073540 BFGS: 455 16:09:17 -824.921850 0.071666 BFGS: 456 16:09:17 -824.926425 0.069663 BFGS: 457 16:09:17 -824.930764 0.067543 BFGS: 458 16:09:18 -824.934879 0.065304 BFGS: 459 16:09:18 -824.938779 0.062944 BFGS: 460 16:09:18 -824.942473 0.060460 BFGS: 461 16:09:18 -824.945970 0.057848 BFGS: 462 16:09:18 -824.949274 0.055102 BFGS: 463 16:09:19 -824.952387 0.052219 BFGS: 464 16:09:19 -824.955056 0.049472 BFGS: 465 16:09:19 -824.957373 0.046839 BFGS: 466 16:09:19 -824.959407 0.044303 BFGS: 467 16:09:19 -824.961210 0.041848 BFGS: 468 16:09:19 -824.962821 0.039461 BFGS: 469 16:09:19 -824.964272 0.037134 BFGS: 470 16:09:19 -824.965585 0.034856 BFGS: 471 16:09:20 -824.966778 0.032620 BFGS: 472 16:09:20 -824.967868 0.030420 BFGS: 473 16:09:20 -824.968864 0.028250 BFGS: 474 16:09:20 -824.969775 0.026105 BFGS: 475 16:09:20 -824.970610 0.023981 BFGS: 476 16:09:20 -824.971373 0.021872 BFGS: 477 16:09:20 -824.972068 0.019775 BFGS: 478 16:09:20 -824.972700 0.017687 BFGS: 479 16:09:21 -824.973270 0.015604 BFGS: 480 16:09:21 -824.973780 0.013522 BFGS: 481 16:09:22 -824.974232 0.012084 BFGS: 482 16:09:22 -824.974625 0.010988 BFGS: 483 16:09:22 -824.974960 0.009816 BFGS: 484 16:09:23 -824.975236 0.008543 BFGS: 485 16:09:23 -824.975452 0.007120 BFGS: 486 16:09:23 -824.975608 0.005428 BFGS: 487 16:09:23 -824.975688 0.004129 BFGS: 488 16:09:24 -824.975753 0.003229 BFGS: 489 16:09:24 -824.975822 0.002493 BFGS: 490 16:09:24 -824.975849 0.002452 BFGS: 491 16:09:24 -824.975860 0.002487 BFGS: 492 16:09:24 -824.975874 0.002283 BFGS: 493 16:09:24 -824.975891 0.001552 BFGS: 494 16:09:24 -824.975901 0.000605 BFGS: 495 16:09:25 -824.975904 0.000231 BFGS: 496 16:09:25 -824.975904 0.000158 BFGS: 497 16:09:25 -824.975904 0.000127 BFGS: 498 16:09:26 -824.975904 0.000079 BFGS: 499 16:09:26 -824.975904 0.000043 BFGS: 500 16:09:26 -824.975904 0.000037 BFGS: 501 16:09:26 -824.975904 0.000029 BFGS: 502 16:09:27 -824.975904 0.000013 BFGS: 503 16:09:27 -824.975904 0.000003 BFGS: 504 16:09:27 -824.975904 0.000002 BFGS: 505 16:09:27 -824.975904 0.000001 BFGS: 506 16:09:27 -824.975904 0.000001 BFGS: 507 16:09:27 -824.975904 0.000000 BFGS: 508 16:09:27 -824.975904 0.000000 BFGS: 509 16:09:28 -824.975904 0.000000 BFGS: 510 16:09:28 -824.975904 0.000000 BFGS: 511 16:09:28 -824.975904 0.000000 BFGS: 512 16:09:28 -824.975904 0.000000 BFGS: 513 16:09:28 -824.975904 0.000000 BFGS: 514 16:09:28 -824.975904 0.000000 BFGS: 515 16:09:28 -824.975904 0.000000 BFGS: 516 16:09:28 -824.975904 0.000000 BFGS: 517 16:09:28 -824.975904 0.000000 Minimization converged after 517 steps. Maximum force component: 7.625224852466408e-09 eV/Angstrom Maximum stress component: 1.9727457560818167e-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 = [[2.58701310e-37 5.86535423e-01 8.83280324e-02] [0.00000000e+00 4.13464577e-01 8.83280324e-02] [1.63210435e-36 5.86535423e-01 9.11671968e-01] [5.57113109e-36 4.13464577e-01 9.11671968e-01] [5.00000000e-01 8.65354227e-02 5.88328032e-01] [5.00000000e-01 9.13464577e-01 5.88328032e-01] [5.00000000e-01 8.65354227e-02 4.11671968e-01] [5.00000000e-01 9.13464577e-01 4.11671968e-01] [7.57976755e-01 9.23127567e-01 1.94349764e-16] [2.42023245e-01 7.68724328e-02 1.94349764e-16] [2.42023245e-01 9.23127567e-01 1.94349764e-16] [7.57976755e-01 7.68724328e-02 1.94349764e-16] [2.57976755e-01 4.23127567e-01 5.00000000e-01] [7.42023245e-01 5.76872433e-01 5.00000000e-01] [7.42023245e-01 4.23127567e-01 5.00000000e-01] [2.57976755e-01 5.76872433e-01 5.00000000e-01] [9.43591148e-01 0.00000000e+00 4.13906195e-01] [5.64088520e-02 0.00000000e+00 4.13906195e-01] [5.64088520e-02 0.00000000e+00 5.86093805e-01] [9.43591148e-01 0.00000000e+00 5.86093805e-01] [4.43591148e-01 5.00000000e-01 9.13906195e-01] [5.56408852e-01 5.00000000e-01 9.13906195e-01] [5.56408852e-01 5.00000000e-01 8.60938046e-02] [4.43591148e-01 5.00000000e-01 8.60938046e-02] [3.22309395e-01 4.22532476e-01 7.47807544e-01] [6.77690605e-01 5.77467524e-01 7.47807544e-01] [6.77690605e-01 4.22532476e-01 2.52192456e-01] [3.22309395e-01 5.77467524e-01 2.52192456e-01] [8.22309395e-01 9.22532476e-01 2.47807544e-01] [1.77690605e-01 7.74675237e-02 2.47807544e-01] [1.77690605e-01 9.22532476e-01 7.52192456e-01] [8.22309395e-01 7.74675237e-02 7.52192456e-01] [6.77690605e-01 5.77467524e-01 2.52192456e-01] [3.22309395e-01 4.22532476e-01 2.52192456e-01] [3.22309395e-01 5.77467524e-01 7.47807544e-01] [6.77690605e-01 4.22532476e-01 7.47807544e-01] [1.77690605e-01 7.74675237e-02 7.52192456e-01] [8.22309395e-01 9.22532476e-01 7.52192456e-01] [8.22309395e-01 7.74675237e-02 2.47807544e-01] [1.77690605e-01 9.22532476e-01 2.47807544e-01] [3.98729632e-01 3.71079243e-01 8.30439964e-01] [6.01270368e-01 6.28920757e-01 8.30439964e-01] [6.01270368e-01 3.71079243e-01 1.69560036e-01] [3.98729632e-01 6.28920757e-01 1.69560036e-01] [8.98729632e-01 8.71079243e-01 3.30439964e-01] [1.01270368e-01 1.28920757e-01 3.30439964e-01] [1.01270368e-01 8.71079243e-01 6.69560036e-01] [8.98729632e-01 1.28920757e-01 6.69560036e-01] [6.01270368e-01 6.28920757e-01 1.69560036e-01] [3.98729632e-01 3.71079243e-01 1.69560036e-01] [3.98729632e-01 6.28920757e-01 8.30439964e-01] [6.01270368e-01 3.71079243e-01 8.30439964e-01] [1.01270368e-01 1.28920757e-01 6.69560036e-01] [8.98729632e-01 8.71079243e-01 6.69560036e-01] [8.98729632e-01 1.28920757e-01 3.30439964e-01] [1.01270368e-01 8.71079243e-01 3.30439964e-01] [2.90447816e-01 3.44689872e-01 6.26682617e-01] [7.09552184e-01 6.55310128e-01 6.26682617e-01] [7.09552184e-01 3.44689872e-01 3.73317383e-01] [2.90447816e-01 6.55310128e-01 3.73317383e-01] [7.90447816e-01 8.44689872e-01 1.26682617e-01] [2.09552184e-01 1.55310128e-01 1.26682617e-01] [2.09552184e-01 8.44689872e-01 8.73317383e-01] [7.90447816e-01 1.55310128e-01 8.73317383e-01] [7.09552184e-01 6.55310128e-01 3.73317383e-01] [2.90447816e-01 3.44689872e-01 3.73317383e-01] [2.90447816e-01 6.55310128e-01 6.26682617e-01] [7.09552184e-01 3.44689872e-01 6.26682617e-01] [2.09552184e-01 1.55310128e-01 8.73317383e-01] [7.90447816e-01 8.44689872e-01 8.73317383e-01] [7.90447816e-01 1.55310128e-01 1.26682617e-01] [2.09552184e-01 8.44689872e-01 1.26682617e-01] [4.50602029e-01 2.56974192e-01 7.75511571e-01] [5.49397971e-01 7.43025808e-01 7.75511571e-01] [5.49397971e-01 2.56974192e-01 2.24488429e-01] [4.50602029e-01 7.43025808e-01 2.24488429e-01] [9.50602029e-01 7.56974192e-01 2.75511571e-01] [4.93979706e-02 2.43025808e-01 2.75511571e-01] [4.93979706e-02 7.56974192e-01 7.24488429e-01] [9.50602029e-01 2.43025808e-01 7.24488429e-01] [5.49397971e-01 7.43025808e-01 2.24488429e-01] [4.50602029e-01 2.56974192e-01 2.24488429e-01] [4.50602029e-01 7.43025808e-01 7.75511571e-01] [5.49397971e-01 2.56974192e-01 7.75511571e-01] [4.93979706e-02 2.43025808e-01 7.24488429e-01] [9.50602029e-01 7.56974192e-01 7.24488429e-01] [9.50602029e-01 2.43025808e-01 2.75511571e-01] [4.93979706e-02 7.56974192e-01 2.75511571e-01] [3.42783981e-01 2.18810373e-01 5.78010754e-01] [6.57216019e-01 7.81189627e-01 5.78010754e-01] [6.57216019e-01 2.18810373e-01 4.21989246e-01] [3.42783981e-01 7.81189627e-01 4.21989246e-01] [8.42783981e-01 7.18810373e-01 7.80107537e-02] [1.57216019e-01 2.81189627e-01 7.80107537e-02] [1.57216019e-01 7.18810373e-01 9.21989246e-01] [8.42783981e-01 2.81189627e-01 9.21989246e-01] [6.57216019e-01 7.81189627e-01 4.21989246e-01] [3.42783981e-01 2.18810373e-01 4.21989246e-01] [3.42783981e-01 7.81189627e-01 5.78010754e-01] [6.57216019e-01 2.18810373e-01 5.78010754e-01] [1.57216019e-01 2.81189627e-01 9.21989246e-01] [8.42783981e-01 7.18810373e-01 9.21989246e-01] [8.42783981e-01 2.81189627e-01 7.80107537e-02] [1.57216019e-01 7.18810373e-01 7.80107537e-02] [4.17734760e-01 1.70159916e-01 6.58913057e-01] [5.82265240e-01 8.29840084e-01 6.58913057e-01] [5.82265240e-01 1.70159916e-01 3.41086943e-01] [4.17734760e-01 8.29840084e-01 3.41086943e-01] [9.17734760e-01 6.70159916e-01 1.58913057e-01] [8.22652403e-02 3.29840084e-01 1.58913057e-01] [8.22652403e-02 6.70159916e-01 8.41086943e-01] [9.17734760e-01 3.29840084e-01 8.41086943e-01] [5.82265240e-01 8.29840084e-01 3.41086943e-01] [4.17734760e-01 1.70159916e-01 3.41086943e-01] [4.17734760e-01 8.29840084e-01 6.58913057e-01] [5.82265240e-01 1.70159916e-01 6.58913057e-01] [8.22652403e-02 3.29840084e-01 8.41086943e-01] [9.17734760e-01 6.70159916e-01 8.41086943e-01] [9.17734760e-01 3.29840084e-01 1.58913057e-01] [8.22652403e-02 6.70159916e-01 1.58913057e-01]] cellpar = Cell([[14.317844412075486, 0.0, 0.0], [0.0, 9.156827632838928, -1.3955266281647541e-33], [0.0, 2.2432622240186967e-31, 9.201577069422195]]) forces = [[ 0.00000000e+00 9.38257411e-10 1.72600161e-09] [ 0.00000000e+00 -9.38257411e-10 1.72600161e-09] [ 0.00000000e+00 9.38257411e-10 -1.72600161e-09] [ 0.00000000e+00 -9.38257411e-10 -1.72600161e-09] [ 0.00000000e+00 9.38257411e-10 1.72600161e-09] [ 0.00000000e+00 -9.38257411e-10 1.72600161e-09] [ 0.00000000e+00 9.38257411e-10 -1.72600161e-09] [ 0.00000000e+00 -9.38257411e-10 -1.72600161e-09] [ 1.11194081e-10 1.69160293e-09 -2.57805108e-43] [-1.11194081e-10 -1.69160293e-09 -7.25876442e-30] [-1.11194081e-10 1.69160293e-09 -2.57805108e-43] [ 1.11194081e-10 -1.69160293e-09 2.57805108e-43] [ 1.11194081e-10 1.69160293e-09 -2.57805108e-43] [-1.11194081e-10 -1.69160293e-09 -3.62938221e-30] [-1.11194081e-10 1.69160293e-09 -1.81469110e-30] [ 1.11194081e-10 -1.69160293e-09 2.57805108e-43] [-3.79252098e-09 8.59338589e-42 3.52489788e-10] [ 3.79252098e-09 8.59338589e-42 3.52489788e-10] [ 3.79252098e-09 -8.59338589e-42 -3.52489788e-10] [-3.79252098e-09 -8.59338589e-42 -3.52489788e-10] [-3.79252098e-09 8.59338589e-42 3.52489788e-10] [ 3.79252098e-09 8.59338589e-42 3.52489788e-10] [ 3.79252098e-09 -8.59338589e-42 -3.52489788e-10] [-3.79252098e-09 -8.59338589e-42 -3.52489788e-10] [ 1.54133788e-09 -7.83872249e-10 -2.33344854e-09] [-1.54133788e-09 7.83872249e-10 -2.33344854e-09] [-1.54133788e-09 -7.83872249e-10 2.33344854e-09] [ 1.54133788e-09 7.83872249e-10 2.33344854e-09] [ 1.54133788e-09 -7.83872249e-10 -2.33344854e-09] [-1.54133788e-09 7.83872249e-10 -2.33344854e-09] [-1.54133788e-09 -7.83872249e-10 2.33344854e-09] [ 1.54133788e-09 7.83872249e-10 2.33344854e-09] [-1.54133788e-09 7.83872249e-10 2.33344854e-09] [ 1.54133788e-09 -7.83872249e-10 2.33344854e-09] [ 1.54133788e-09 7.83872249e-10 -2.33344854e-09] [-1.54133788e-09 -7.83872249e-10 -2.33344854e-09] [-1.54133788e-09 7.83872249e-10 2.33344854e-09] [ 1.54133788e-09 -7.83872249e-10 2.33344854e-09] [ 1.54133788e-09 7.83872249e-10 -2.33344854e-09] [-1.54133788e-09 -7.83872249e-10 -2.33344854e-09] [-3.61625505e-09 9.27986407e-11 4.69091787e-09] [ 3.61625505e-09 -9.27986407e-11 4.69091787e-09] [ 3.61625505e-09 9.27986407e-11 -4.69091787e-09] [-3.61625505e-09 -9.27986407e-11 -4.69091787e-09] [-3.61625505e-09 9.27986407e-11 4.69091787e-09] [ 3.61625505e-09 -9.27986407e-11 4.69091787e-09] [ 3.61625505e-09 9.27986407e-11 -4.69091787e-09] [-3.61625505e-09 -9.27986407e-11 -4.69091787e-09] [ 3.61625505e-09 -9.27986407e-11 -4.69091787e-09] [-3.61625505e-09 9.27986407e-11 -4.69091787e-09] [-3.61625505e-09 -9.27986407e-11 4.69091787e-09] [ 3.61625505e-09 9.27986407e-11 4.69091787e-09] [ 3.61625505e-09 -9.27986407e-11 -4.69091787e-09] [-3.61625505e-09 9.27986407e-11 -4.69091787e-09] [-3.61625505e-09 -9.27986407e-11 4.69091787e-09] [ 3.61625505e-09 9.27986407e-11 4.69091787e-09] [ 3.19866106e-09 3.26151284e-09 -1.59629775e-09] [-3.19866106e-09 -3.26151284e-09 -1.59629775e-09] [-3.19866106e-09 3.26151284e-09 1.59629775e-09] [ 3.19866106e-09 -3.26151284e-09 1.59629775e-09] [ 3.19866106e-09 3.26151284e-09 -1.59629775e-09] [-3.19866106e-09 -3.26151284e-09 -1.59629775e-09] [-3.19866106e-09 3.26151284e-09 1.59629775e-09] [ 3.19866106e-09 -3.26151284e-09 1.59629775e-09] [-3.19866106e-09 -3.26151284e-09 1.59629775e-09] [ 3.19866106e-09 3.26151284e-09 1.59629775e-09] [ 3.19866106e-09 -3.26151284e-09 -1.59629775e-09] [-3.19866106e-09 3.26151284e-09 -1.59629775e-09] [-3.19866106e-09 -3.26151284e-09 1.59629775e-09] [ 3.19866106e-09 3.26151284e-09 1.59629775e-09] [ 3.19866106e-09 -3.26151284e-09 -1.59629775e-09] [-3.19866106e-09 3.26151284e-09 -1.59629775e-09] [ 2.11760434e-09 2.02224965e-09 1.67278451e-09] [-2.11760434e-09 -2.02224965e-09 1.67278451e-09] [-2.11760434e-09 2.02224965e-09 -1.67278451e-09] [ 2.11760434e-09 -2.02224965e-09 -1.67278451e-09] [ 2.11760434e-09 2.02224965e-09 1.67278451e-09] [-2.11760434e-09 -2.02224965e-09 1.67278451e-09] [-2.11760434e-09 2.02224965e-09 -1.67278451e-09] [ 2.11760434e-09 -2.02224965e-09 -1.67278451e-09] [-2.11760434e-09 -2.02224965e-09 -1.67278451e-09] [ 2.11760434e-09 2.02224965e-09 -1.67278451e-09] [ 2.11760434e-09 -2.02224965e-09 1.67278451e-09] [-2.11760434e-09 2.02224965e-09 1.67278451e-09] [-2.11760434e-09 -2.02224965e-09 -1.67278451e-09] [ 2.11760434e-09 2.02224965e-09 -1.67278451e-09] [ 2.11760434e-09 -2.02224965e-09 1.67278451e-09] [-2.11760434e-09 2.02224965e-09 1.67278451e-09] [-7.62522485e-09 3.87202800e-10 1.29823860e-09] [ 7.62522485e-09 -3.87202800e-10 1.29823860e-09] [ 7.62522485e-09 3.87202800e-10 -1.29823860e-09] [-7.62522485e-09 -3.87202800e-10 -1.29823860e-09] [-7.62522485e-09 3.87202800e-10 1.29823860e-09] [ 7.62522485e-09 -3.87202800e-10 1.29823860e-09] [ 7.62522485e-09 3.87202800e-10 -1.29823860e-09] [-7.62522485e-09 -3.87202800e-10 -1.29823860e-09] [ 7.62522485e-09 -3.87202800e-10 -1.29823860e-09] [-7.62522485e-09 3.87202800e-10 -1.29823860e-09] [-7.62522485e-09 -3.87202800e-10 1.29823860e-09] [ 7.62522485e-09 3.87202800e-10 1.29823860e-09] [ 7.62522485e-09 -3.87202800e-10 -1.29823860e-09] [-7.62522485e-09 3.87202800e-10 -1.29823860e-09] [-7.62522485e-09 -3.87202800e-10 1.29823860e-09] [ 7.62522485e-09 3.87202800e-10 1.29823860e-09] [ 6.91300189e-09 6.56739438e-09 2.10929078e-09] [-6.91300189e-09 -6.56739438e-09 2.10929078e-09] [-6.91300189e-09 6.56739438e-09 -2.10929078e-09] [ 6.91300189e-09 -6.56739438e-09 -2.10929078e-09] [ 6.91300189e-09 6.56739438e-09 2.10929078e-09] [-6.91300189e-09 -6.56739438e-09 2.10929078e-09] [-6.91300189e-09 6.56739438e-09 -2.10929078e-09] [ 6.91300189e-09 -6.56739438e-09 -2.10929078e-09] [-6.91300189e-09 -6.56739438e-09 -2.10929078e-09] [ 6.91300189e-09 6.56739438e-09 -2.10929078e-09] [ 6.91300189e-09 -6.56739438e-09 2.10929078e-09] [-6.91300189e-09 6.56739438e-09 2.10929078e-09] [-6.91300189e-09 -6.56739438e-09 -2.10929078e-09] [ 6.91300189e-09 6.56739438e-09 -2.10929078e-09] [ 6.91300189e-09 -6.56739438e-09 2.10929078e-09] [-6.91300189e-09 6.56739438e-09 2.10929078e-09]] stress = [-9.69916302e-12 1.97274576e-10 6.04714552e-11 -4.68126397e-33 0.00000000e+00 0.00000000e+00] energy per atom = -6.874799202818682 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0