element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== 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 19:44:46 -940.820913 11.693016 BFGS: 1 19:44:46 -967.065788 11.072979 BFGS: 2 19:44:46 -968.031101 7.024875 BFGS: 3 19:44:46 -974.165600 4.987622 BFGS: 4 19:44:46 -974.957424 8.386395 BFGS: 5 19:44:47 -972.803236 9.925599 BFGS: 6 19:44:47 -971.084241 11.651001 BFGS: 7 19:44:47 -970.431523 8.608528 BFGS: 8 19:44:47 -978.013729 4.640168 BFGS: 9 19:44:48 -973.256021 8.923142 BFGS: 10 19:44:48 -977.186053 7.287396 BFGS: 11 19:44:48 -975.099290 8.858869 BFGS: 12 19:44:48 -979.017602 5.617882 BFGS: 13 19:44:49 -971.550735 12.730735 BFGS: 14 19:44:49 -976.716027 9.448972 BFGS: 15 19:44:49 -970.401041 8.715400 BFGS: 16 19:44:49 -979.835628 6.091217 BFGS: 17 19:44:49 -971.625227 9.962904 BFGS: 18 19:44:49 -981.063789 5.984236 BFGS: 19 19:44:50 -977.477991 7.006403 BFGS: 20 19:44:50 -981.469633 4.946845 BFGS: 21 19:44:50 -973.551407 13.436644 BFGS: 22 19:44:50 -980.256019 4.975264 BFGS: 23 19:44:50 -973.698206 7.906818 BFGS: 24 19:44:50 -981.260282 4.032848 BFGS: 25 19:44:51 -974.479215 10.156413 BFGS: 26 19:44:51 -978.981203 5.104629 BFGS: 27 19:44:51 -976.974011 7.103271 BFGS: 28 19:44:51 -981.792628 4.228380 BFGS: 29 19:44:51 -981.165703 4.583836 BFGS: 30 19:44:52 -981.932471 4.887437 BFGS: 31 19:44:52 -980.860947 3.838846 BFGS: 32 19:44:52 -982.252462 4.077659 BFGS: 33 19:44:53 -980.618606 5.896437 BFGS: 34 19:44:53 -982.287594 4.663075 BFGS: 35 19:44:54 -978.674549 9.519891 BFGS: 36 19:44:54 -982.087163 3.530800 BFGS: 37 19:44:54 -981.380062 6.223031 BFGS: 38 19:44:55 -982.610320 1.660297 BFGS: 39 19:44:55 -982.340962 3.592890 BFGS: 40 19:44:56 -982.684556 0.333107 BFGS: 41 19:44:56 -982.694154 0.218539 BFGS: 42 19:44:56 -982.707667 0.276901 BFGS: 43 19:44:57 -982.718774 0.502319 BFGS: 44 19:44:58 -982.734173 0.729174 BFGS: 45 19:44:58 -982.749067 0.460976 BFGS: 46 19:44:59 -982.756941 0.234123 BFGS: 47 19:44:59 -982.761492 0.233680 BFGS: 48 19:45:00 -982.767320 0.273197 BFGS: 49 19:45:01 -982.777761 0.292302 BFGS: 50 19:45:01 -982.789158 0.222592 BFGS: 51 19:45:02 -982.800476 0.246650 BFGS: 52 19:45:03 -982.812136 0.261448 BFGS: 53 19:45:04 -982.824483 0.297823 BFGS: 54 19:45:04 -982.837423 0.287800 BFGS: 55 19:45:05 -982.850734 0.314005 BFGS: 56 19:45:05 -982.864267 0.325443 BFGS: 57 19:45:06 -982.877842 0.333333 BFGS: 58 19:45:06 -982.891345 0.330489 BFGS: 59 19:45:07 -982.904645 0.325254 BFGS: 60 19:45:07 -982.917658 0.313835 BFGS: 61 19:45:08 -982.930290 0.300860 BFGS: 62 19:45:08 -982.942480 0.284185 BFGS: 63 19:45:09 -982.954159 0.266495 BFGS: 64 19:45:09 -982.965283 0.246619 BFGS: 65 19:45:10 -982.975804 0.226089 BFGS: 66 19:45:11 -982.985690 0.204426 BFGS: 67 19:45:11 -982.994906 0.182378 BFGS: 68 19:45:12 -983.003430 0.160095 BFGS: 69 19:45:12 -983.011231 0.137695 BFGS: 70 19:45:13 -983.018293 0.116180 BFGS: 71 19:45:13 -983.024482 0.109636 BFGS: 72 19:45:14 -983.029423 0.108001 BFGS: 73 19:45:15 -983.033768 0.110395 BFGS: 74 19:45:16 -983.037448 0.108027 BFGS: 75 19:45:17 -983.040377 0.107068 BFGS: 76 19:45:18 -983.042140 0.099494 BFGS: 77 19:45:19 -983.043586 0.096043 BFGS: 78 19:45:20 -983.045081 0.087958 BFGS: 79 19:45:20 -983.045712 0.086607 BFGS: 80 19:45:21 -983.046091 0.087238 BFGS: 81 19:45:22 -983.046751 0.086056 BFGS: 82 19:45:23 -983.048380 0.086778 BFGS: 83 19:45:24 -983.051557 0.088022 BFGS: 84 19:45:25 -983.054469 0.112326 BFGS: 85 19:45:26 -983.057358 0.134028 BFGS: 86 19:45:27 -983.060649 0.149619 BFGS: 87 19:45:28 -983.063988 0.159801 BFGS: 88 19:45:30 -983.067394 0.166565 BFGS: 89 19:45:31 -983.070867 0.172742 BFGS: 90 19:45:32 -983.074403 0.178087 BFGS: 91 19:45:33 -983.077996 0.182938 BFGS: 92 19:45:34 -983.081643 0.187328 BFGS: 93 19:45:35 -983.085337 0.191358 BFGS: 94 19:45:36 -983.089076 0.195083 BFGS: 95 19:45:36 -983.092856 0.198556 BFGS: 96 19:45:38 -983.096674 0.201816 BFGS: 97 19:45:39 -983.100526 0.204894 BFGS: 98 19:45:40 -983.104410 0.207818 BFGS: 99 19:45:40 -983.108325 0.210607 BFGS: 100 19:45:41 -983.112268 0.213279 BFGS: 101 19:45:42 -983.116237 0.215849 BFGS: 102 19:45:42 -983.120231 0.218328 BFGS: 103 19:45:43 -983.124248 0.220727 BFGS: 104 19:45:44 -983.128287 0.223053 BFGS: 105 19:45:45 -983.132346 0.225315 BFGS: 106 19:45:46 -983.136426 0.227518 BFGS: 107 19:45:46 -983.140523 0.229668 BFGS: 108 19:45:47 -983.144639 0.231770 BFGS: 109 19:45:48 -983.148770 0.233828 BFGS: 110 19:45:50 -983.152918 0.235845 BFGS: 111 19:45:51 -983.157080 0.237824 BFGS: 112 19:45:54 -983.161257 0.239769 BFGS: 113 19:45:55 -983.165447 0.241683 BFGS: 114 19:45:57 -983.169649 0.243567 BFGS: 115 19:45:59 -983.173864 0.245424 BFGS: 116 19:46:01 -983.178090 0.247255 BFGS: 117 19:46:03 -983.182327 0.249063 BFGS: 118 19:46:04 -983.186574 0.250849 BFGS: 119 19:46:06 -983.190830 0.252615 BFGS: 120 19:46:07 -983.195095 0.254362 BFGS: 121 19:46:08 -983.199369 0.256091 BFGS: 122 19:46:08 -983.203651 0.257804 BFGS: 123 19:46:09 -983.207941 0.259501 BFGS: 124 19:46:11 -983.212238 0.261184 BFGS: 125 19:46:16 -983.216541 0.262854 BFGS: 126 19:46:32 -983.220851 0.264510 BFGS: 127 19:46:44 -983.225157 0.266155 BFGS: 128 19:46:56 -983.229483 0.267639 BFGS: 129 19:47:13 -983.233813 0.269952 BFGS: 130 19:47:30 -983.238147 0.272128 BFGS: 131 19:47:38 -983.242485 0.274150 BFGS: 132 19:47:56 -983.246827 0.276092 BFGS: 133 19:48:09 -983.251174 0.277959 BFGS: 134 19:48:27 -983.255525 0.279777 BFGS: 135 19:48:36 -983.259879 0.281554 BFGS: 136 19:48:54 -983.264237 0.283300 BFGS: 137 19:49:04 -983.268599 0.285019 BFGS: 138 19:49:14 -983.272963 0.286717 BFGS: 139 19:49:36 -983.277330 0.288394 BFGS: 140 19:49:47 -983.281700 0.290055 BFGS: 141 19:50:04 -983.286073 0.291701 BFGS: 142 19:50:24 -983.290449 0.293333 BFGS: 143 19:50:36 -983.294826 0.294953 BFGS: 144 19:50:54 -983.299207 0.296561 BFGS: 145 19:51:03 -983.303589 0.298159 BFGS: 146 19:51:26 -983.307973 0.299746 BFGS: 147 19:51:50 -983.312359 0.301324 BFGS: 148 19:52:04 -983.316748 0.302892 BFGS: 149 19:52:19 -983.321137 0.304452 BFGS: 150 19:52:30 -983.325529 0.306004 BFGS: 151 19:52:37 -983.329922 0.307548 BFGS: 152 19:52:47 -983.334317 0.309084 BFGS: 153 19:52:56 -983.338713 0.310612 BFGS: 154 19:52:57 -983.343110 0.312134 BFGS: 155 19:53:00 -983.347508 0.313648 BFGS: 156 19:53:03 -983.351907 0.315156 BFGS: 157 19:53:05 -983.356308 0.316656 BFGS: 158 19:53:06 -983.360709 0.318150 BFGS: 159 19:53:08 -983.365111 0.319638 BFGS: 160 19:53:10 -983.369513 0.321119 BFGS: 161 19:53:12 -983.373917 0.322594 BFGS: 162 19:53:13 -983.378320 0.324062 BFGS: 163 19:53:19 -983.382724 0.325525 BFGS: 164 19:53:30 -983.387129 0.326981 BFGS: 165 19:53:34 -983.391533 0.328431 BFGS: 166 19:53:37 -983.395938 0.329875 BFGS: 167 19:53:38 -983.400343 0.331313 BFGS: 168 19:53:39 -983.404747 0.332745 BFGS: 169 19:53:40 -983.409151 0.334171 BFGS: 170 19:53:44 -983.413556 0.335592 BFGS: 171 19:53:54 -983.417959 0.337006 BFGS: 172 19:54:02 -983.422363 0.338414 BFGS: 173 19:54:06 -983.426765 0.339817 BFGS: 174 19:54:09 -983.431167 0.341213 BFGS: 175 19:54:10 -983.435569 0.342604 BFGS: 176 19:54:12 -983.439969 0.343989 BFGS: 177 19:54:15 -983.444369 0.345367 BFGS: 178 19:54:16 -983.448767 0.346740 BFGS: 179 19:54:17 -983.453164 0.348107 BFGS: 180 19:54:19 -983.457561 0.349468 BFGS: 181 19:54:21 -983.461955 0.350823 BFGS: 182 19:54:22 -983.466349 0.352171 BFGS: 183 19:54:23 -983.470741 0.353514 BFGS: 184 19:54:23 -983.475131 0.354851 BFGS: 185 19:54:27 -983.479520 0.356181 BFGS: 186 19:54:30 -983.483907 0.357505 BFGS: 187 19:54:35 -983.488292 0.358823 BFGS: 188 19:54:36 -983.492675 0.360135 BFGS: 189 19:54:37 -983.497056 0.361441 BFGS: 190 19:54:38 -983.501435 0.362740 BFGS: 191 19:54:39 -983.505812 0.364032 BFGS: 192 19:54:39 -983.510186 0.365319 BFGS: 193 19:54:40 -983.514558 0.366599 BFGS: 194 19:54:42 -983.518927 0.367872 BFGS: 195 19:54:43 -983.523294 0.369139 BFGS: 196 19:54:44 -983.527659 0.370399 BFGS: 197 19:54:46 -983.532020 0.371652 BFGS: 198 19:54:46 -983.536379 0.372898 BFGS: 199 19:54:50 -983.540734 0.374138 BFGS: 200 19:54:52 -983.545087 0.375371 BFGS: 201 19:54:56 -983.549437 0.376597 BFGS: 202 19:54:58 -983.553783 0.377816 BFGS: 203 19:55:01 -983.558126 0.379028 BFGS: 204 19:55:03 -983.562466 0.380233 BFGS: 205 19:55:08 -983.566802 0.381430 BFGS: 206 19:55:11 -983.571135 0.382620 BFGS: 207 19:55:13 -983.575464 0.383803 BFGS: 208 19:55:14 -983.579789 0.384979 BFGS: 209 19:55:14 -983.584111 0.386147 BFGS: 210 19:55:15 -983.588429 0.387307 BFGS: 211 19:55:15 -983.592742 0.388460 BFGS: 212 19:55:16 -983.597045 0.389606 BFGS: 213 19:55:17 -983.601270 0.389097 BFGS: 214 19:55:18 -983.605479 0.389599 BFGS: 215 19:55:19 -983.609722 0.391042 BFGS: 216 19:55:21 -983.613960 0.392372 BFGS: 217 19:55:23 -983.618168 0.393190 BFGS: 218 19:55:25 -983.622366 0.394062 BFGS: 219 19:55:27 -983.626578 0.395204 BFGS: 220 19:55:32 -983.630770 0.396296 BFGS: 221 19:55:33 -983.634954 0.397217 BFGS: 222 19:55:33 -983.639145 0.398314 BFGS: 223 19:55:35 -983.643319 0.399365 BFGS: 224 19:55:36 -983.647487 0.400312 BFGS: 225 19:55:36 -983.651650 0.401330 BFGS: 226 19:55:37 -983.655806 0.402318 BFGS: 227 19:55:39 -983.659957 0.403310 BFGS: 228 19:55:40 -983.664101 0.404288 BFGS: 229 19:55:41 -983.668240 0.405260 BFGS: 230 19:55:43 -983.672373 0.406222 BFGS: 231 19:55:44 -983.676499 0.407175 BFGS: 232 19:55:45 -983.680620 0.408118 BFGS: 233 19:55:46 -983.684734 0.409051 BFGS: 234 19:55:46 -983.688842 0.409974 BFGS: 235 19:55:47 -983.692944 0.410888 BFGS: 236 19:55:49 -983.697040 0.411791 BFGS: 237 19:55:51 -983.701129 0.412685 BFGS: 238 19:55:53 -983.705212 0.413568 BFGS: 239 19:55:54 -983.709288 0.414441 BFGS: 240 19:55:56 -983.713359 0.415303 BFGS: 241 19:55:56 -983.717422 0.416156 BFGS: 242 19:55:58 -983.721479 0.416997 BFGS: 243 19:55:59 -983.725530 0.417828 BFGS: 244 19:55:59 -983.729574 0.418649 BFGS: 245 19:56:00 -983.733611 0.419459 BFGS: 246 19:56:00 -983.737642 0.420258 BFGS: 247 19:56:01 -983.741666 0.421046 BFGS: 248 19:56:02 -983.745684 0.422425 BFGS: 249 19:56:03 -983.749694 0.425304 BFGS: 250 19:56:04 -983.753698 0.428182 BFGS: 251 19:56:07 -983.757696 0.431057 BFGS: 252 19:56:09 -983.761686 0.433930 BFGS: 253 19:56:10 -983.765670 0.436800 BFGS: 254 19:56:11 -983.769647 0.439667 BFGS: 255 19:56:12 -983.773618 0.442532 BFGS: 256 19:56:17 -983.777581 0.445392 BFGS: 257 19:56:18 -983.781538 0.448249 BFGS: 258 19:56:18 -983.785488 0.451102 BFGS: 259 19:56:21 -983.789432 0.453951 BFGS: 260 19:56:23 -983.793368 0.456795 BFGS: 261 19:56:24 -983.797298 0.459634 BFGS: 262 19:56:25 -983.801221 0.462468 BFGS: 263 19:56:26 -983.805137 0.465297 BFGS: 264 19:56:27 -983.809047 0.468120 BFGS: 265 19:56:27 -983.812950 0.470937 BFGS: 266 19:56:28 -983.816846 0.473747 BFGS: 267 19:56:29 -983.820736 0.476551 BFGS: 268 19:56:30 -983.824619 0.479348 BFGS: 269 19:56:32 -983.828495 0.482137 BFGS: 270 19:56:39 -983.832365 0.484919 BFGS: 271 19:56:39 -983.836229 0.487693 BFGS: 272 19:56:41 -983.840085 0.490458 BFGS: 273 19:56:48 -983.843936 0.493215 BFGS: 274 19:56:50 -983.847780 0.495963 BFGS: 275 19:56:51 -983.851618 0.498702 BFGS: 276 19:56:54 -983.855449 0.501431 BFGS: 277 19:56:56 -983.859274 0.504150 BFGS: 278 19:56:57 -983.863093 0.506859 BFGS: 279 19:56:59 -983.866906 0.509557 BFGS: 280 19:57:04 -983.870713 0.512244 BFGS: 281 19:57:05 -983.874514 0.514919 BFGS: 282 19:57:05 -983.878309 0.517583 BFGS: 283 19:57:06 -983.882098 0.520235 BFGS: 284 19:57:08 -983.885882 0.522874 BFGS: 285 19:57:08 -983.889659 0.525501 BFGS: 286 19:57:14 -983.893432 0.528114 BFGS: 287 19:57:17 -983.897198 0.530714 BFGS: 288 19:57:18 -983.900960 0.533300 BFGS: 289 19:57:19 -983.904715 0.535871 BFGS: 290 19:57:20 -983.908466 0.538428 BFGS: 291 19:57:20 -983.912212 0.540969 BFGS: 292 19:57:24 -983.915953 0.543495 BFGS: 293 19:57:26 -983.919688 0.546006 BFGS: 294 19:57:27 -983.923419 0.548499 BFGS: 295 19:57:28 -983.927146 0.550977 BFGS: 296 19:57:29 -983.930868 0.553436 BFGS: 297 19:57:30 -983.934585 0.555879 BFGS: 298 19:57:31 -983.938299 0.558303 BFGS: 299 19:57:32 -983.942008 0.560710 BFGS: 300 19:57:33 -983.945713 0.563097 BFGS: 301 19:57:34 -983.949415 0.565465 BFGS: 302 19:57:34 -983.953112 0.567814 BFGS: 303 19:57:35 -983.956806 0.570142 BFGS: 304 19:57:36 -983.960497 0.572451 BFGS: 305 19:57:40 -983.964185 0.574738 BFGS: 306 19:57:46 -983.967870 0.577004 BFGS: 307 19:57:47 -983.971551 0.579248 BFGS: 308 19:57:48 -983.975231 0.581470 BFGS: 309 19:57:51 -983.978907 0.583669 BFGS: 310 19:57:52 -983.982582 0.585845 BFGS: 311 19:57:53 -983.986254 0.587998 BFGS: 312 19:57:54 -983.989924 0.590126 BFGS: 313 19:57:54 -983.993593 0.592230 BFGS: 314 19:57:55 -983.997260 0.594310 BFGS: 315 19:57:56 -984.000925 0.596363 BFGS: 316 19:57:58 -984.004590 0.598391 BFGS: 317 19:57:58 -984.008254 0.600393 BFGS: 318 19:57:58 -984.011917 0.602368 BFGS: 319 19:57:59 -984.015579 0.604315 BFGS: 320 19:58:00 -984.019242 0.606235 BFGS: 321 19:58:01 -984.022904 0.608127 BFGS: 322 19:58:02 -984.026567 0.609990 BFGS: 323 19:58:02 -984.030230 0.611823 BFGS: 324 19:58:03 -984.033894 0.613627 BFGS: 325 19:58:04 -984.037559 0.615401 BFGS: 326 19:58:06 -984.041225 0.617145 BFGS: 327 19:58:07 -984.044893 0.618857 BFGS: 328 19:58:09 -984.048562 0.620537 BFGS: 329 19:58:09 -984.052234 0.622185 BFGS: 330 19:58:12 -984.055908 0.623801 BFGS: 331 19:58:13 -984.059585 0.625383 BFGS: 332 19:58:13 -984.063264 0.626932 BFGS: 333 19:58:14 -984.066947 0.628446 BFGS: 334 19:58:14 -984.070633 0.629926 BFGS: 335 19:58:15 -984.074323 0.631371 BFGS: 336 19:58:16 -984.078017 0.632779 BFGS: 337 19:58:16 -984.081716 0.634152 BFGS: 338 19:58:17 -984.085419 0.635487 BFGS: 339 19:58:18 -984.089128 0.636786 BFGS: 340 19:58:18 -984.092841 0.638046 BFGS: 341 19:58:19 -984.096561 0.639268 BFGS: 342 19:58:20 -984.100286 0.640451 BFGS: 343 19:58:21 -984.104017 0.641594 BFGS: 344 19:58:21 -984.107756 0.642697 BFGS: 345 19:58:22 -984.111501 0.643760 BFGS: 346 19:58:22 -984.115254 0.644781 BFGS: 347 19:58:23 -984.119014 0.645761 BFGS: 348 19:58:24 -984.122782 0.646698 BFGS: 349 19:58:25 -984.126559 0.647593 BFGS: 350 19:58:26 -984.130344 0.648444 BFGS: 351 19:58:27 -984.134139 0.649250 BFGS: 352 19:58:27 -984.137943 0.650013 BFGS: 353 19:58:28 -984.141757 0.650730 BFGS: 354 19:58:29 -984.145581 0.651401 BFGS: 355 19:58:31 -984.149416 0.652026 BFGS: 356 19:58:31 -984.153261 0.652603 BFGS: 357 19:58:32 -984.157118 0.653133 BFGS: 358 19:58:32 -984.160986 0.653615 BFGS: 359 19:58:33 -984.164867 0.654048 BFGS: 360 19:58:34 -984.168760 0.654432 BFGS: 361 19:58:35 -984.172666 0.654765 BFGS: 362 19:58:36 -984.176585 0.655048 BFGS: 363 19:58:40 -984.180517 0.655279 BFGS: 364 19:58:43 -984.184464 0.655458 BFGS: 365 19:58:44 -984.188425 0.655585 BFGS: 366 19:58:45 -984.192401 0.655658 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-984.756634 0.020117 BFGS: 8682 23:12:12 -984.756675 0.004096 BFGS: 8683 23:12:13 -984.756677 0.003399 BFGS: 8684 23:12:13 -984.756635 0.020096 BFGS: 8685 23:12:13 -984.756677 0.017109 BFGS: 8686 23:12:14 -984.756537 0.019264 BFGS: 8687 23:12:17 -984.756637 0.010676 BFGS: 8688 23:12:20 -984.756634 0.020256 BFGS: 8689 23:12:22 -984.756663 0.006956 BFGS: 8690 23:12:24 -984.756671 0.005153 BFGS: 8691 23:12:27 -984.756634 0.020117 BFGS: 8692 23:12:28 -984.756675 0.004096 BFGS: 8693 23:12:37 -984.756677 0.003399 BFGS: 8694 23:12:38 -984.756635 0.020096 BFGS: 8695 23:12:40 -984.756677 0.017109 BFGS: 8696 23:12:40 -984.756537 0.019264 BFGS: 8697 23:12:41 -984.756637 0.010676 BFGS: 8698 23:12:41 -984.756634 0.020256 BFGS: 8699 23:12:43 -984.756663 0.006956 BFGS: 8700 23:12:44 -984.756671 0.005153 BFGS: 8701 23:12:45 -984.756634 0.020117 BFGS: 8702 23:12:45 -984.756675 0.004096 BFGS: 8703 23:12:45 -984.756677 0.003399 BFGS: 8704 23:12:46 -984.756635 0.020096 BFGS: 8705 23:12:47 -984.756677 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-984.756536 0.019260 BFGS: 9777 23:38:44 -984.756637 0.010675 BFGS: 9778 23:38:45 -984.756634 0.020254 BFGS: 9779 23:38:45 -984.756663 0.006956 BFGS: 9780 23:38:46 -984.756671 0.005153 BFGS: 9781 23:38:47 -984.756634 0.020118 BFGS: 9782 23:38:48 -984.756675 0.004096 BFGS: 9783 23:38:48 -984.756677 0.003398 BFGS: 9784 23:38:49 -984.756635 0.020096 BFGS: 9785 23:38:49 -984.756677 0.017109 BFGS: 9786 23:38:50 -984.756536 0.019260 BFGS: 9787 23:38:50 -984.756637 0.010675 BFGS: 9788 23:38:51 -984.756634 0.020254 BFGS: 9789 23:38:51 -984.756663 0.006956 BFGS: 9790 23:38:51 -984.756671 0.005153 BFGS: 9791 23:38:52 -984.756634 0.020118 BFGS: 9792 23:38:52 -984.756675 0.004096 BFGS: 9793 23:38:52 -984.756677 0.003398 BFGS: 9794 23:38:53 -984.756635 0.020096 BFGS: 9795 23:38:54 -984.756677 0.017109 BFGS: 9796 23:38:54 -984.756536 0.019260 BFGS: 9797 23:38:54 -984.756637 0.010675 BFGS: 9798 23:38:55 -984.756634 0.020254 BFGS: 9799 23:38:55 -984.756663 0.006956 BFGS: 9800 23:38:56 -984.756671 0.005153 BFGS: 9801 23:38:57 -984.756634 0.020118 BFGS: 9802 23:38:58 -984.756675 0.004096 BFGS: 9803 23:38:58 -984.756677 0.003398 BFGS: 9804 23:38:59 -984.756635 0.020096 BFGS: 9805 23:38:59 -984.756677 0.017109 BFGS: 9806 23:39:00 -984.756536 0.019260 BFGS: 9807 23:39:00 -984.756637 0.010675 BFGS: 9808 23:39:01 -984.756634 0.020254 BFGS: 9809 23:39:02 -984.756663 0.006956 BFGS: 9810 23:39:02 -984.756671 0.005153 BFGS: 9811 23:39:02 -984.756634 0.020118 BFGS: 9812 23:39:03 -984.756675 0.004096 BFGS: 9813 23:39:04 -984.756677 0.003398 BFGS: 9814 23:39:05 -984.756635 0.020096 BFGS: 9815 23:39:06 -984.756677 0.017109 BFGS: 9816 23:39:07 -984.756536 0.019260 BFGS: 9817 23:39:08 -984.756637 0.010675 BFGS: 9818 23:39:08 -984.756634 0.020254 BFGS: 9819 23:39:08 -984.756663 0.006956 BFGS: 9820 23:39:09 -984.756671 0.005153 BFGS: 9821 23:39:09 -984.756634 0.020118 BFGS: 9822 23:39:09 -984.756675 0.004096 BFGS: 9823 23:39:10 -984.756677 0.003398 BFGS: 9824 23:39:10 -984.756635 0.020096 BFGS: 9825 23:39:10 -984.756677 0.017109 BFGS: 9826 23:39:11 -984.756536 0.019260 BFGS: 9827 23:39:11 -984.756637 0.010675 BFGS: 9828 23:39:11 -984.756634 0.020254 BFGS: 9829 23:39:12 -984.756663 0.006956 BFGS: 9830 23:39:12 -984.756671 0.005153 BFGS: 9831 23:39:12 -984.756634 0.020118 BFGS: 9832 23:39:13 -984.756675 0.004096 BFGS: 9833 23:39:13 -984.756677 0.003398 BFGS: 9834 23:39:13 -984.756635 0.020096 BFGS: 9835 23:39:13 -984.756677 0.017109 BFGS: 9836 23:39:13 -984.756536 0.019260 BFGS: 9837 23:39:13 -984.756637 0.010675 BFGS: 9838 23:39:14 -984.756634 0.020254 BFGS: 9839 23:39:14 -984.756663 0.006956 BFGS: 9840 23:39:14 -984.756671 0.005153 BFGS: 9841 23:39:15 -984.756634 0.020118 BFGS: 9842 23:39:15 -984.756675 0.004096 BFGS: 9843 23:39:15 -984.756677 0.003398 BFGS: 9844 23:39:16 -984.756635 0.020096 BFGS: 9845 23:39:16 -984.756677 0.017109 BFGS: 9846 23:39:16 -984.756536 0.019260 BFGS: 9847 23:39:17 -984.756637 0.010675 BFGS: 9848 23:39:17 -984.756634 0.020254 BFGS: 9849 23:39:18 -984.756663 0.006956 BFGS: 9850 23:39:18 -984.756671 0.005153 BFGS: 9851 23:39:18 -984.756634 0.020118 BFGS: 9852 23:39:18 -984.756675 0.004096 BFGS: 9853 23:39:19 -984.756677 0.003398 BFGS: 9854 23:39:20 -984.756635 0.020096 BFGS: 9855 23:39:20 -984.756677 0.017109 BFGS: 9856 23:39:21 -984.756536 0.019260 BFGS: 9857 23:39:21 -984.756637 0.010675 BFGS: 9858 23:39:22 -984.756634 0.020254 BFGS: 9859 23:39:22 -984.756663 0.006956 BFGS: 9860 23:39:23 -984.756671 0.005153 BFGS: 9861 23:39:23 -984.756634 0.020118 BFGS: 9862 23:39:24 -984.756675 0.004096 BFGS: 9863 23:39:24 -984.756677 0.003398 BFGS: 9864 23:39:25 -984.756635 0.020096 BFGS: 9865 23:39:26 -984.756677 0.017109 BFGS: 9866 23:39:26 -984.756536 0.019260 BFGS: 9867 23:39:27 -984.756637 0.010675 BFGS: 9868 23:39:27 -984.756634 0.020254 BFGS: 9869 23:39:28 -984.756663 0.006956 BFGS: 9870 23:39:28 -984.756671 0.005153 BFGS: 9871 23:39:29 -984.756634 0.020118 BFGS: 9872 23:39:29 -984.756675 0.004096 BFGS: 9873 23:39:30 -984.756677 0.003398 BFGS: 9874 23:39:32 -984.756635 0.020096 BFGS: 9875 23:39:34 -984.756677 0.017109 BFGS: 9876 23:39:35 -984.756536 0.019260 BFGS: 9877 23:39:35 -984.756637 0.010675 BFGS: 9878 23:39:36 -984.756634 0.020254 BFGS: 9879 23:39:36 -984.756663 0.006956 BFGS: 9880 23:39:37 -984.756671 0.005153 BFGS: 9881 23:39:38 -984.756634 0.020118 BFGS: 9882 23:39:38 -984.756675 0.004096 BFGS: 9883 23:39:39 -984.756677 0.003398 BFGS: 9884 23:39:39 -984.756635 0.020096 BFGS: 9885 23:39:40 -984.756677 0.017109 BFGS: 9886 23:39:41 -984.756536 0.019260 BFGS: 9887 23:39:41 -984.756637 0.010675 BFGS: 9888 23:39:42 -984.756634 0.020254 BFGS: 9889 23:39:43 -984.756663 0.006956 BFGS: 9890 23:39:43 -984.756671 0.005153 BFGS: 9891 23:39:43 -984.756634 0.020118 BFGS: 9892 23:39:44 -984.756675 0.004096 BFGS: 9893 23:39:44 -984.756677 0.003398 BFGS: 9894 23:39:45 -984.756635 0.020096 BFGS: 9895 23:39:45 -984.756677 0.017109 BFGS: 9896 23:39:46 -984.756536 0.019260 BFGS: 9897 23:39:46 -984.756637 0.010675 BFGS: 9898 23:39:46 -984.756634 0.020254 BFGS: 9899 23:39:47 -984.756663 0.006956 BFGS: 9900 23:39:47 -984.756671 0.005153 BFGS: 9901 23:39:49 -984.756634 0.020118 BFGS: 9902 23:39:50 -984.756675 0.004096 BFGS: 9903 23:39:50 -984.756677 0.003398 BFGS: 9904 23:39:51 -984.756635 0.020096 BFGS: 9905 23:39:51 -984.756677 0.017109 BFGS: 9906 23:39:52 -984.756536 0.019259 BFGS: 9907 23:39:52 -984.756637 0.010675 BFGS: 9908 23:39:53 -984.756634 0.020254 BFGS: 9909 23:39:53 -984.756663 0.006956 BFGS: 9910 23:39:54 -984.756671 0.005153 BFGS: 9911 23:39:54 -984.756634 0.020118 BFGS: 9912 23:39:55 -984.756675 0.004096 BFGS: 9913 23:39:56 -984.756677 0.003398 BFGS: 9914 23:39:56 -984.756635 0.020096 BFGS: 9915 23:39:56 -984.756677 0.017109 BFGS: 9916 23:39:57 -984.756536 0.019259 BFGS: 9917 23:39:57 -984.756637 0.010675 BFGS: 9918 23:39:57 -984.756634 0.020254 BFGS: 9919 23:39:58 -984.756663 0.006956 BFGS: 9920 23:39:58 -984.756671 0.005153 BFGS: 9921 23:39:59 -984.756634 0.020118 BFGS: 9922 23:39:59 -984.756675 0.004096 BFGS: 9923 23:39:59 -984.756677 0.003398 BFGS: 9924 23:40:00 -984.756635 0.020096 BFGS: 9925 23:40:00 -984.756677 0.017109 BFGS: 9926 23:40:01 -984.756536 0.019259 BFGS: 9927 23:40:01 -984.756637 0.010675 BFGS: 9928 23:40:01 -984.756634 0.020254 BFGS: 9929 23:40:02 -984.756663 0.006956 BFGS: 9930 23:40:03 -984.756671 0.005153 BFGS: 9931 23:40:03 -984.756634 0.020118 BFGS: 9932 23:40:04 -984.756675 0.004096 BFGS: 9933 23:40:04 -984.756677 0.003398 BFGS: 9934 23:40:05 -984.756635 0.020096 BFGS: 9935 23:40:05 -984.756677 0.017109 BFGS: 9936 23:40:06 -984.756536 0.019259 BFGS: 9937 23:40:06 -984.756637 0.010675 BFGS: 9938 23:40:07 -984.756634 0.020254 BFGS: 9939 23:40:07 -984.756663 0.006956 BFGS: 9940 23:40:08 -984.756671 0.005153 BFGS: 9941 23:40:08 -984.756634 0.020118 BFGS: 9942 23:40:09 -984.756675 0.004096 BFGS: 9943 23:40:11 -984.756677 0.003398 BFGS: 9944 23:40:15 -984.756635 0.020096 BFGS: 9945 23:40:17 -984.756677 0.017109 BFGS: 9946 23:40:18 -984.756536 0.019259 BFGS: 9947 23:40:19 -984.756637 0.010675 BFGS: 9948 23:40:19 -984.756634 0.020254 BFGS: 9949 23:40:20 -984.756663 0.006956 BFGS: 9950 23:40:21 -984.756671 0.005153 BFGS: 9951 23:40:21 -984.756634 0.020118 BFGS: 9952 23:40:22 -984.756675 0.004096 BFGS: 9953 23:40:22 -984.756677 0.003398 BFGS: 9954 23:40:23 -984.756635 0.020096 BFGS: 9955 23:40:23 -984.756677 0.017109 BFGS: 9956 23:40:24 -984.756536 0.019259 BFGS: 9957 23:40:25 -984.756637 0.010675 BFGS: 9958 23:40:26 -984.756634 0.020254 BFGS: 9959 23:40:27 -984.756663 0.006956 BFGS: 9960 23:40:27 -984.756671 0.005153 BFGS: 9961 23:40:28 -984.756634 0.020118 BFGS: 9962 23:40:28 -984.756675 0.004096 BFGS: 9963 23:40:28 -984.756677 0.003398 BFGS: 9964 23:40:29 -984.756635 0.020096 BFGS: 9965 23:40:29 -984.756677 0.017109 BFGS: 9966 23:40:30 -984.756536 0.019259 BFGS: 9967 23:40:30 -984.756637 0.010675 BFGS: 9968 23:40:31 -984.756634 0.020254 BFGS: 9969 23:40:31 -984.756663 0.006956 BFGS: 9970 23:40:32 -984.756671 0.005153 BFGS: 9971 23:40:32 -984.756634 0.020118 BFGS: 9972 23:40:33 -984.756675 0.004096 BFGS: 9973 23:40:33 -984.756677 0.003398 BFGS: 9974 23:40:34 -984.756635 0.020096 BFGS: 9975 23:40:34 -984.756677 0.017109 BFGS: 9976 23:40:35 -984.756536 0.019259 BFGS: 9977 23:40:35 -984.756637 0.010675 BFGS: 9978 23:40:35 -984.756634 0.020254 BFGS: 9979 23:40:36 -984.756663 0.006956 BFGS: 9980 23:40:36 -984.756671 0.005153 BFGS: 9981 23:40:37 -984.756634 0.020118 BFGS: 9982 23:40:37 -984.756675 0.004096 BFGS: 9983 23:40:38 -984.756677 0.003398 BFGS: 9984 23:40:38 -984.756635 0.020096 BFGS: 9985 23:40:38 -984.756677 0.017109 BFGS: 9986 23:40:39 -984.756536 0.019259 BFGS: 9987 23:40:39 -984.756637 0.010675 BFGS: 9988 23:40:40 -984.756634 0.020254 BFGS: 9989 23:40:42 -984.756663 0.006956 BFGS: 9990 23:40:43 -984.756671 0.005153 BFGS: 9991 23:40:43 -984.756634 0.020118 BFGS: 9992 23:40:43 -984.756675 0.004096 BFGS: 9993 23:40:44 -984.756677 0.003398 BFGS: 9994 23:40:44 -984.756635 0.020096 BFGS: 9995 23:40:44 -984.756677 0.017109 BFGS: 9996 23:40:45 -984.756536 0.019259 BFGS: 9997 23:40:45 -984.756637 0.010675 BFGS: 9998 23:40:45 -984.756634 0.020254 BFGS: 9999 23:40:46 -984.756663 0.006956 BFGS: 10000 23:40:46 -984.756671 0.005153 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.00575345077058324 eV/Angstrom Maximum stress component: 9.44024290520017e-05 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 5.91356898e-01 9.06609262e-02] [4.67067987e-35 4.08643102e-01 9.06609262e-02] [1.54856222e-35 5.91356898e-01 9.09339074e-01] [5.67907035e-35 4.08643102e-01 9.09339074e-01] [5.00000000e-01 9.13568985e-02 5.90660926e-01] [5.00000000e-01 9.08643102e-01 5.90660926e-01] [5.00000000e-01 9.13568985e-02 4.09339074e-01] [5.00000000e-01 9.08643102e-01 4.09339074e-01] [7.53638009e-01 9.20963675e-01 1.94349764e-16] [2.46361991e-01 7.90363249e-02 1.94349764e-16] [2.46361991e-01 9.20963675e-01 1.94349764e-16] [7.53638009e-01 7.90363249e-02 1.94349764e-16] [2.53638009e-01 4.20963675e-01 5.00000000e-01] [7.46361991e-01 5.79036325e-01 5.00000000e-01] [7.46361991e-01 4.20963675e-01 5.00000000e-01] [2.53638009e-01 5.79036325e-01 5.00000000e-01] [9.41201668e-01 0.00000000e+00 4.09350660e-01] [5.87983317e-02 0.00000000e+00 4.09350660e-01] [5.87983317e-02 0.00000000e+00 5.90649340e-01] [9.41201668e-01 0.00000000e+00 5.90649340e-01] [4.41201668e-01 5.00000000e-01 9.09350660e-01] [5.58798332e-01 5.00000000e-01 9.09350660e-01] [5.58798332e-01 5.00000000e-01 9.06493399e-02] [4.41201668e-01 5.00000000e-01 9.06493399e-02] [3.15456996e-01 4.19898562e-01 7.53765970e-01] [6.84543004e-01 5.80101438e-01 7.53765970e-01] [6.84543004e-01 4.19898562e-01 2.46234030e-01] [3.15456996e-01 5.80101438e-01 2.46234030e-01] [8.15456996e-01 9.19898562e-01 2.53765970e-01] [1.84543004e-01 8.01014377e-02 2.53765970e-01] [1.84543004e-01 9.19898562e-01 7.46234030e-01] [8.15456996e-01 8.01014377e-02 7.46234030e-01] [6.84543004e-01 5.80101438e-01 2.46234030e-01] [3.15456996e-01 4.19898562e-01 2.46234030e-01] [3.15456996e-01 5.80101438e-01 7.53765970e-01] [6.84543004e-01 4.19898562e-01 7.53765970e-01] [1.84543004e-01 8.01014377e-02 7.46234030e-01] [8.15456996e-01 9.19898562e-01 7.46234030e-01] [8.15456996e-01 8.01014377e-02 2.53765970e-01] [1.84543004e-01 9.19898562e-01 2.53765970e-01] [3.96044805e-01 3.73101801e-01 8.35092876e-01] [6.03955195e-01 6.26898199e-01 8.35092876e-01] [6.03955195e-01 3.73101801e-01 1.64907124e-01] [3.96044805e-01 6.26898199e-01 1.64907124e-01] [8.96044805e-01 8.73101801e-01 3.35092876e-01] [1.03955195e-01 1.26898199e-01 3.35092876e-01] [1.03955195e-01 8.73101801e-01 6.64907124e-01] [8.96044805e-01 1.26898199e-01 6.64907124e-01] [6.03955195e-01 6.26898199e-01 1.64907124e-01] [3.96044805e-01 3.73101801e-01 1.64907124e-01] [3.96044805e-01 6.26898199e-01 8.35092876e-01] [6.03955195e-01 3.73101801e-01 8.35092876e-01] [1.03955195e-01 1.26898199e-01 6.64907124e-01] [8.96044805e-01 8.73101801e-01 6.64907124e-01] [8.96044805e-01 1.26898199e-01 3.35092876e-01] [1.03955195e-01 8.73101801e-01 3.35092876e-01] [2.85939632e-01 3.41408023e-01 6.26029282e-01] [7.14060368e-01 6.58591977e-01 6.26029282e-01] [7.14060368e-01 3.41408023e-01 3.73970718e-01] [2.85939632e-01 6.58591977e-01 3.73970718e-01] [7.85939632e-01 8.41408023e-01 1.26029282e-01] [2.14060368e-01 1.58591977e-01 1.26029282e-01] [2.14060368e-01 8.41408023e-01 8.73970718e-01] [7.85939632e-01 1.58591977e-01 8.73970718e-01] [7.14060368e-01 6.58591977e-01 3.73970718e-01] [2.85939632e-01 3.41408023e-01 3.73970718e-01] [2.85939632e-01 6.58591977e-01 6.26029282e-01] [7.14060368e-01 3.41408023e-01 6.26029282e-01] [2.14060368e-01 1.58591977e-01 8.73970718e-01] [7.85939632e-01 8.41408023e-01 8.73970718e-01] [7.85939632e-01 1.58591977e-01 1.26029282e-01] [2.14060368e-01 8.41408023e-01 1.26029282e-01] [4.48146830e-01 2.49303328e-01 7.84911590e-01] [5.51853170e-01 7.50696672e-01 7.84911590e-01] [5.51853170e-01 2.49303328e-01 2.15088410e-01] [4.48146830e-01 7.50696672e-01 2.15088410e-01] [9.48146830e-01 7.49303328e-01 2.84911590e-01] [5.18531704e-02 2.50696672e-01 2.84911590e-01] [5.18531704e-02 7.49303328e-01 7.15088410e-01] [9.48146830e-01 2.50696672e-01 7.15088410e-01] [5.51853170e-01 7.50696672e-01 2.15088410e-01] [4.48146830e-01 2.49303328e-01 2.15088410e-01] [4.48146830e-01 7.50696672e-01 7.84911590e-01] [5.51853170e-01 2.49303328e-01 7.84911590e-01] [5.18531704e-02 2.50696672e-01 7.15088410e-01] [9.48146830e-01 7.49303328e-01 7.15088410e-01] [9.48146830e-01 2.50696672e-01 2.84911590e-01] [5.18531704e-02 7.49303328e-01 2.84911590e-01] [3.38974962e-01 2.13687361e-01 5.79023424e-01] [6.61025038e-01 7.86312639e-01 5.79023424e-01] [6.61025038e-01 2.13687361e-01 4.20976576e-01] [3.38974962e-01 7.86312639e-01 4.20976576e-01] [8.38974962e-01 7.13687361e-01 7.90234244e-02] [1.61025038e-01 2.86312639e-01 7.90234244e-02] [1.61025038e-01 7.13687361e-01 9.20976576e-01] [8.38974962e-01 2.86312639e-01 9.20976576e-01] [6.61025038e-01 7.86312639e-01 4.20976576e-01] [3.38974962e-01 2.13687361e-01 4.20976576e-01] [3.38974962e-01 7.86312639e-01 5.79023424e-01] [6.61025038e-01 2.13687361e-01 5.79023424e-01] [1.61025038e-01 2.86312639e-01 9.20976576e-01] [8.38974962e-01 7.13687361e-01 9.20976576e-01] [8.38974962e-01 2.86312639e-01 7.90234244e-02] [1.61025038e-01 7.13687361e-01 7.90234244e-02] [4.18543260e-01 1.66355143e-01 6.60607398e-01] [5.81456740e-01 8.33644857e-01 6.60607398e-01] [5.81456740e-01 1.66355143e-01 3.39392602e-01] [4.18543260e-01 8.33644857e-01 3.39392602e-01] [9.18543260e-01 6.66355143e-01 1.60607398e-01] [8.14567400e-02 3.33644857e-01 1.60607398e-01] [8.14567400e-02 6.66355143e-01 8.39392602e-01] [9.18543260e-01 3.33644857e-01 8.39392602e-01] [5.81456740e-01 8.33644857e-01 3.39392602e-01] [4.18543260e-01 1.66355143e-01 3.39392602e-01] [4.18543260e-01 8.33644857e-01 6.60607398e-01] [5.81456740e-01 1.66355143e-01 6.60607398e-01] [8.14567400e-02 3.33644857e-01 8.39392602e-01] [9.18543260e-01 6.66355143e-01 8.39392602e-01] [9.18543260e-01 3.33644857e-01 1.60607398e-01] [8.14567400e-02 6.66355143e-01 1.60607398e-01]] cellpar = Cell([[14.220133659328969, 0.0, 0.0], [0.0, 9.167763054679465, 5.4979550229758505e-34], [0.0, 2.265364049919538e-31, 9.288214429409766]]) forces = [[ 0.00000000e+00 5.37795517e-06 4.69983360e-06] [ 0.00000000e+00 -5.37795517e-06 4.69983360e-06] [ 0.00000000e+00 5.37795517e-06 -4.69983360e-06] [ 0.00000000e+00 -5.37795517e-06 -4.69983360e-06] [ 0.00000000e+00 5.37795517e-06 4.69983360e-06] [ 0.00000000e+00 -5.37795517e-06 4.69983360e-06] [ 0.00000000e+00 5.37795517e-06 -4.69983360e-06] [ 0.00000000e+00 -5.37795517e-06 -4.69983360e-06] [-3.72815780e-06 -4.04444811e-06 -2.42547650e-40] [ 3.72815780e-06 4.04444811e-06 5.86168739e-29] [ 3.72815780e-06 -4.04444811e-06 -2.42547650e-40] [-3.72815780e-06 4.04444811e-06 2.42547650e-40] [-3.72815780e-06 -4.04444811e-06 -2.42547650e-40] [ 3.72815780e-06 4.04444811e-06 5.86168739e-29] [ 3.72815780e-06 -4.04444811e-06 -2.42547650e-40] [-3.72815780e-06 4.04444811e-06 2.42547650e-40] [ 5.75345077e-03 -4.37721816e-35 -1.79470231e-03] [-5.75345077e-03 -4.37721816e-35 -1.79470231e-03] [-5.75345077e-03 4.37721816e-35 1.79470231e-03] [ 5.75345077e-03 4.37721816e-35 1.79470231e-03] [ 5.75345077e-03 -4.37721816e-35 -1.79470231e-03] [-5.75345077e-03 -4.37721816e-35 -1.79470231e-03] [-5.75345077e-03 4.37721816e-35 1.79470231e-03] [ 5.75345077e-03 4.37721816e-35 1.79470231e-03] [ 1.21915005e-04 4.15304554e-06 7.75293762e-05] [-1.21915005e-04 -4.15304554e-06 7.75293762e-05] [-1.21915005e-04 4.15304554e-06 -7.75293762e-05] [ 1.21915005e-04 -4.15304554e-06 -7.75293762e-05] [ 1.21915005e-04 4.15304554e-06 7.75293762e-05] [-1.21915005e-04 -4.15304554e-06 7.75293762e-05] [-1.21915005e-04 4.15304554e-06 -7.75293762e-05] [ 1.21915005e-04 -4.15304554e-06 -7.75293762e-05] [-1.21915005e-04 -4.15304554e-06 -7.75293762e-05] [ 1.21915005e-04 4.15304554e-06 -7.75293762e-05] [ 1.21915005e-04 -4.15304554e-06 7.75293762e-05] [-1.21915005e-04 4.15304554e-06 7.75293762e-05] [-1.21915005e-04 -4.15304554e-06 -7.75293762e-05] [ 1.21915005e-04 4.15304554e-06 -7.75293762e-05] [ 1.21915005e-04 -4.15304554e-06 7.75293762e-05] [-1.21915005e-04 4.15304554e-06 7.75293762e-05] [ 2.99477587e-03 1.72091093e-03 9.08703124e-04] [-2.99477587e-03 -1.72091093e-03 9.08703124e-04] [-2.99477587e-03 1.72091093e-03 -9.08703124e-04] [ 2.99477587e-03 -1.72091093e-03 -9.08703124e-04] [ 2.99477587e-03 1.72091093e-03 9.08703124e-04] [-2.99477587e-03 -1.72091093e-03 9.08703124e-04] [-2.99477587e-03 1.72091093e-03 -9.08703124e-04] [ 2.99477587e-03 -1.72091093e-03 -9.08703124e-04] [-2.99477587e-03 -1.72091093e-03 -9.08703124e-04] [ 2.99477587e-03 1.72091093e-03 -9.08703124e-04] [ 2.99477587e-03 -1.72091093e-03 9.08703124e-04] [-2.99477587e-03 1.72091093e-03 9.08703124e-04] [-2.99477587e-03 -1.72091093e-03 -9.08703124e-04] [ 2.99477587e-03 1.72091093e-03 -9.08703124e-04] [ 2.99477587e-03 -1.72091093e-03 9.08703124e-04] [-2.99477587e-03 1.72091093e-03 9.08703124e-04] [ 6.19636815e-06 5.40095621e-06 1.82086364e-05] [-6.19636815e-06 -5.40095621e-06 1.82086364e-05] [-6.19636815e-06 5.40095621e-06 -1.82086364e-05] [ 6.19636815e-06 -5.40095621e-06 -1.82086364e-05] [ 6.19636815e-06 5.40095621e-06 1.82086364e-05] [-6.19636815e-06 -5.40095621e-06 1.82086364e-05] [-6.19636815e-06 5.40095621e-06 -1.82086364e-05] [ 6.19636815e-06 -5.40095621e-06 -1.82086364e-05] [-6.19636815e-06 -5.40095621e-06 -1.82086364e-05] [ 6.19636815e-06 5.40095621e-06 -1.82086364e-05] [ 6.19636815e-06 -5.40095621e-06 1.82086364e-05] [-6.19636815e-06 5.40095621e-06 1.82086364e-05] [-6.19636815e-06 -5.40095621e-06 -1.82086364e-05] [ 6.19636815e-06 5.40095621e-06 -1.82086364e-05] [ 6.19636815e-06 -5.40095621e-06 1.82086364e-05] [-6.19636815e-06 5.40095621e-06 1.82086364e-05] [-4.56478104e-05 8.94107485e-05 3.02122527e-05] [ 4.56478104e-05 -8.94107485e-05 3.02122527e-05] [ 4.56478104e-05 8.94107485e-05 -3.02122527e-05] [-4.56478104e-05 -8.94107485e-05 -3.02122527e-05] [-4.56478104e-05 8.94107485e-05 3.02122527e-05] [ 4.56478104e-05 -8.94107485e-05 3.02122527e-05] [ 4.56478104e-05 8.94107485e-05 -3.02122527e-05] [-4.56478104e-05 -8.94107485e-05 -3.02122527e-05] [ 4.56478104e-05 -8.94107485e-05 -3.02122527e-05] [-4.56478104e-05 8.94107485e-05 -3.02122527e-05] [-4.56478104e-05 -8.94107485e-05 3.02122527e-05] [ 4.56478104e-05 8.94107485e-05 3.02122527e-05] [ 4.56478104e-05 -8.94107485e-05 -3.02122527e-05] [-4.56478104e-05 8.94107485e-05 -3.02122527e-05] [-4.56478104e-05 -8.94107485e-05 3.02122527e-05] [ 4.56478104e-05 8.94107485e-05 3.02122527e-05] [ 2.81698764e-06 -3.58098183e-06 5.27254038e-06] [-2.81698764e-06 3.58098183e-06 5.27254038e-06] [-2.81698764e-06 -3.58098183e-06 -5.27254038e-06] [ 2.81698764e-06 3.58098183e-06 -5.27254038e-06] [ 2.81698764e-06 -3.58098183e-06 5.27254038e-06] [-2.81698764e-06 3.58098183e-06 5.27254038e-06] [-2.81698764e-06 -3.58098183e-06 -5.27254038e-06] [ 2.81698764e-06 3.58098183e-06 -5.27254038e-06] [-2.81698764e-06 3.58098183e-06 -5.27254038e-06] [ 2.81698764e-06 -3.58098183e-06 -5.27254038e-06] [ 2.81698764e-06 3.58098183e-06 5.27254038e-06] [-2.81698764e-06 -3.58098183e-06 5.27254038e-06] [-2.81698764e-06 3.58098183e-06 -5.27254038e-06] [ 2.81698764e-06 -3.58098183e-06 -5.27254038e-06] [ 2.81698764e-06 3.58098183e-06 5.27254038e-06] [-2.81698764e-06 -3.58098183e-06 5.27254038e-06] [ 6.46486021e-06 9.67290692e-06 1.12316155e-05] [-6.46486021e-06 -9.67290692e-06 1.12316155e-05] [-6.46486021e-06 9.67290692e-06 -1.12316155e-05] [ 6.46486021e-06 -9.67290692e-06 -1.12316155e-05] [ 6.46486021e-06 9.67290692e-06 1.12316155e-05] [-6.46486021e-06 -9.67290692e-06 1.12316155e-05] [-6.46486021e-06 9.67290692e-06 -1.12316155e-05] [ 6.46486021e-06 -9.67290692e-06 -1.12316155e-05] [-6.46486021e-06 -9.67290692e-06 -1.12316155e-05] [ 6.46486021e-06 9.67290692e-06 -1.12316155e-05] [ 6.46486021e-06 -9.67290692e-06 1.12316155e-05] [-6.46486021e-06 9.67290692e-06 1.12316155e-05] [-6.46486021e-06 -9.67290692e-06 -1.12316155e-05] [ 6.46486021e-06 9.67290692e-06 -1.12316155e-05] [ 6.46486021e-06 -9.67290692e-06 1.12316155e-05] [-6.46486021e-06 9.67290692e-06 1.12316155e-05]] stress = [ 9.44024291e-05 2.96037931e-05 1.24676406e-05 -3.70569452e-32 0.00000000e+00 0.00000000e+00] energy per atom = -8.09806955419203 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0