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 16:56:28 -700.694768 17.4190 BFGS: 1 16:56:29 -703.950177 28.2618 BFGS: 2 16:56:29 -726.532556 21.3809 BFGS: 3 16:56:29 -743.676174 18.7774 BFGS: 4 16:56:29 -756.232556 11.7664 BFGS: 5 16:56:29 -763.146945 9.3551 BFGS: 6 16:56:29 -768.374054 8.0362 BFGS: 7 16:56:29 -773.140618 6.1440 BFGS: 8 16:56:30 -775.211172 8.2549 BFGS: 9 16:56:30 -777.506131 4.6709 BFGS: 10 16:56:30 -779.627231 3.1081 BFGS: 11 16:56:30 -781.430592 2.3005 BFGS: 12 16:56:30 -782.751916 1.5191 BFGS: 13 16:56:30 -783.745672 1.3295 BFGS: 14 16:56:30 -784.469313 0.9435 BFGS: 15 16:56:30 -784.932549 1.0267 BFGS: 16 16:56:30 -785.216451 0.7817 BFGS: 17 16:56:30 -785.420308 0.7808 BFGS: 18 16:56:31 -785.678322 0.8374 BFGS: 19 16:56:31 -785.921226 0.8591 BFGS: 20 16:56:31 -786.130577 0.8912 BFGS: 21 16:56:31 -786.309199 0.9156 BFGS: 22 16:56:31 -786.460526 0.9123 BFGS: 23 16:56:31 -786.587164 0.9113 BFGS: 24 16:56:31 -786.691816 0.9054 BFGS: 25 16:56:31 -786.778149 0.8960 BFGS: 26 16:56:31 -786.850642 0.8845 BFGS: 27 16:56:32 -786.913906 0.8720 BFGS: 28 16:56:32 -786.971911 0.8594 BFGS: 29 16:56:32 -787.027533 0.8473 BFGS: 30 16:56:32 -787.082556 0.8361 BFGS: 31 16:56:32 -787.137945 0.8258 BFGS: 32 16:56:32 -787.194151 0.8164 BFGS: 33 16:56:32 -787.251337 0.8077 BFGS: 34 16:56:32 -787.309519 0.7997 BFGS: 35 16:56:33 -787.368637 0.7922 BFGS: 36 16:56:33 -787.428604 0.7852 BFGS: 37 16:56:34 -787.489317 0.7786 BFGS: 38 16:56:34 -787.550679 0.7740 BFGS: 39 16:56:34 -787.612594 0.7711 BFGS: 40 16:56:35 -787.674974 0.7679 BFGS: 41 16:56:35 -787.737739 0.7645 BFGS: 42 16:56:35 -787.800819 0.7607 BFGS: 43 16:56:35 -787.864149 0.7567 BFGS: 44 16:56:35 -787.927672 0.7526 BFGS: 45 16:56:36 -787.991338 0.7536 BFGS: 46 16:56:36 -788.055103 0.7634 BFGS: 47 16:56:36 -788.118927 0.7719 BFGS: 48 16:56:36 -788.182778 0.7790 BFGS: 49 16:56:37 -788.246623 0.7850 BFGS: 50 16:56:37 -788.310438 0.7900 BFGS: 51 16:56:37 -788.374198 0.7941 BFGS: 52 16:56:37 -788.437882 0.7974 BFGS: 53 16:56:38 -788.501473 0.7999 BFGS: 54 16:56:38 -788.564953 0.8018 BFGS: 55 16:56:38 -788.628308 0.8032 BFGS: 56 16:56:38 -788.691526 0.8040 BFGS: 57 16:56:38 -788.754594 0.8043 BFGS: 58 16:56:39 -788.817500 0.8042 BFGS: 59 16:56:39 -788.880236 0.8036 BFGS: 60 16:56:39 -788.942791 0.8027 BFGS: 61 16:56:39 -789.005157 0.8015 BFGS: 62 16:56:39 -789.067326 0.8000 BFGS: 63 16:56:40 -789.129289 0.7981 BFGS: 64 16:56:40 -789.191039 0.7960 BFGS: 65 16:56:40 -789.252568 0.7937 BFGS: 66 16:56:40 -789.313870 0.7911 BFGS: 67 16:56:41 -789.374937 0.7883 BFGS: 68 16:56:41 -789.435762 0.7853 BFGS: 69 16:56:41 -789.496338 0.7821 BFGS: 70 16:56:41 -789.556659 0.7788 BFGS: 71 16:56:41 -789.616717 0.7752 BFGS: 72 16:56:42 -789.676506 0.7715 BFGS: 73 16:56:42 -789.736019 0.7676 BFGS: 74 16:56:42 -789.795249 0.7636 BFGS: 75 16:56:42 -789.854190 0.7595 BFGS: 76 16:56:43 -789.912833 0.7552 BFGS: 77 16:56:43 -789.971173 0.7508 BFGS: 78 16:56:43 -790.029202 0.7462 BFGS: 79 16:56:44 -790.086914 0.7415 BFGS: 80 16:56:44 -790.144301 0.7367 BFGS: 81 16:56:44 -790.201357 0.7318 BFGS: 82 16:56:44 -790.258074 0.7268 BFGS: 83 16:56:44 -790.314445 0.7217 BFGS: 84 16:56:45 -790.370463 0.7165 BFGS: 85 16:56:45 -790.426122 0.7112 BFGS: 86 16:56:45 -790.481413 0.7058 BFGS: 87 16:56:46 -790.536331 0.7003 BFGS: 88 16:56:46 -790.590867 0.6947 BFGS: 89 16:56:46 -790.645016 0.6890 BFGS: 90 16:56:46 -790.698769 0.6833 BFGS: 91 16:56:46 -790.752121 0.6774 BFGS: 92 16:56:47 -790.805063 0.6715 BFGS: 93 16:56:47 -790.857589 0.6655 BFGS: 94 16:56:47 -790.909693 0.6594 BFGS: 95 16:56:47 -790.961367 0.6533 BFGS: 96 16:56:48 -791.012605 0.6471 BFGS: 97 16:56:48 -791.063400 0.6408 BFGS: 98 16:56:48 -791.113745 0.6344 BFGS: 99 16:56:48 -791.163634 0.6280 BFGS: 100 16:56:48 -791.213061 0.6215 BFGS: 101 16:56:49 -791.262019 0.6150 BFGS: 102 16:56:49 -791.310502 0.6084 BFGS: 103 16:56:49 -791.358503 0.6017 BFGS: 104 16:56:49 -791.406017 0.5950 BFGS: 105 16:56:49 -791.453038 0.5883 BFGS: 106 16:56:49 -791.499559 0.5814 BFGS: 107 16:56:50 -791.545576 0.5746 BFGS: 108 16:56:50 -791.591082 0.5677 BFGS: 109 16:56:50 -791.636072 0.5607 BFGS: 110 16:56:50 -791.680540 0.5537 BFGS: 111 16:56:50 -791.724482 0.5466 BFGS: 112 16:56:51 -791.767891 0.5396 BFGS: 113 16:56:51 -791.810764 0.5324 BFGS: 114 16:56:51 -791.853094 0.5252 BFGS: 115 16:56:51 -791.894878 0.5180 BFGS: 116 16:56:51 -791.936111 0.5108 BFGS: 117 16:56:52 -791.976788 0.5035 BFGS: 118 16:56:52 -792.016905 0.4962 BFGS: 119 16:56:52 -792.056457 0.4888 BFGS: 120 16:56:52 -792.095440 0.4815 BFGS: 121 16:56:52 -792.133852 0.4741 BFGS: 122 16:56:53 -792.171686 0.4666 BFGS: 123 16:56:53 -792.208941 0.4592 BFGS: 124 16:56:53 -792.245612 0.4517 BFGS: 125 16:56:53 -792.281696 0.4442 BFGS: 126 16:56:54 -792.317189 0.4366 BFGS: 127 16:56:54 -792.352089 0.4291 BFGS: 128 16:56:54 -792.386393 0.4215 BFGS: 129 16:56:54 -792.420096 0.4139 BFGS: 130 16:56:55 -792.453198 0.4063 BFGS: 131 16:56:55 -792.485695 0.3986 BFGS: 132 16:56:55 -792.517584 0.3910 BFGS: 133 16:56:55 -792.548864 0.3833 BFGS: 134 16:56:55 -792.579531 0.3756 BFGS: 135 16:56:55 -792.609585 0.3679 BFGS: 136 16:56:56 -792.639022 0.3602 BFGS: 137 16:56:56 -792.667841 0.3525 BFGS: 138 16:56:56 -792.696041 0.3448 BFGS: 139 16:56:56 -792.723619 0.3371 BFGS: 140 16:56:56 -792.750574 0.3293 BFGS: 141 16:56:56 -792.776905 0.3216 BFGS: 142 16:56:56 -792.802610 0.3138 BFGS: 143 16:56:57 -792.827688 0.3060 BFGS: 144 16:56:57 -792.852138 0.2983 BFGS: 145 16:56:57 -792.875960 0.2905 BFGS: 146 16:56:57 -792.899152 0.2827 BFGS: 147 16:56:57 -792.921713 0.2749 BFGS: 148 16:56:57 -792.943643 0.2671 BFGS: 149 16:56:57 -792.964942 0.2594 BFGS: 150 16:56:58 -792.985609 0.2516 BFGS: 151 16:56:58 -793.005643 0.2438 BFGS: 152 16:56:58 -793.025044 0.2360 BFGS: 153 16:56:58 -793.043812 0.2282 BFGS: 154 16:56:58 -793.061948 0.2205 BFGS: 155 16:56:58 -793.079450 0.2127 BFGS: 156 16:56:58 -793.096320 0.2049 BFGS: 157 16:56:59 -793.112556 0.1971 BFGS: 158 16:56:59 -793.128161 0.1894 BFGS: 159 16:56:59 -793.143133 0.1816 BFGS: 160 16:56:59 -793.157473 0.1739 BFGS: 161 16:56:59 -793.171182 0.1661 BFGS: 162 16:56:59 -793.184261 0.1584 BFGS: 163 16:56:59 -793.196709 0.1507 BFGS: 164 16:56:59 -793.208528 0.1429 BFGS: 165 16:56:59 -793.219718 0.1352 BFGS: 166 16:57:00 -793.230280 0.1275 BFGS: 167 16:57:00 -793.240215 0.1198 BFGS: 168 16:57:00 -793.249524 0.1121 BFGS: 169 16:57:00 -793.258208 0.1045 BFGS: 170 16:57:00 -793.266267 0.0968 BFGS: 171 16:57:00 -793.273704 0.0891 BFGS: 172 16:57:00 -793.280519 0.0815 BFGS: 173 16:57:00 -793.286714 0.0739 BFGS: 174 16:57:00 -793.292288 0.0662 BFGS: 175 16:57:00 -793.297245 0.0586 BFGS: 176 16:57:01 -793.301585 0.0510 BFGS: 177 16:57:01 -793.305310 0.0434 BFGS: 178 16:57:01 -793.308420 0.0358 BFGS: 179 16:57:01 -793.310918 0.0282 BFGS: 180 16:57:01 -793.312805 0.0227 BFGS: 181 16:57:01 -793.314083 0.0182 BFGS: 182 16:57:02 -793.314754 0.0137 BFGS: 183 16:57:02 -793.314871 0.0140 BFGS: 184 16:57:02 -793.314880 0.0141 BFGS: 185 16:57:02 -793.315029 0.0148 BFGS: 186 16:57:02 -793.315106 0.0141 BFGS: 187 16:57:02 -793.315171 0.0126 BFGS: 188 16:57:02 -793.315212 0.0131 BFGS: 189 16:57:03 -793.315278 0.0141 BFGS: 190 16:57:03 -793.315397 0.0153 BFGS: 191 16:57:03 -793.315629 0.0281 BFGS: 192 16:57:03 -793.316013 0.0395 BFGS: 193 16:57:03 -793.316551 0.0419 BFGS: 194 16:57:03 -793.317111 0.0317 BFGS: 195 16:57:03 -793.317707 0.0308 BFGS: 196 16:57:03 -793.318350 0.0352 BFGS: 197 16:57:04 -793.318908 0.0358 BFGS: 198 16:57:04 -793.319318 0.0244 BFGS: 199 16:57:04 -793.319524 0.0173 BFGS: 200 16:57:04 -793.319607 0.0111 BFGS: 201 16:57:04 -793.319656 0.0120 BFGS: 202 16:57:04 -793.319696 0.0098 BFGS: 203 16:57:04 -793.319726 0.0092 BFGS: 204 16:57:04 -793.319750 0.0094 BFGS: 205 16:57:04 -793.319772 0.0100 BFGS: 206 16:57:04 -793.319789 0.0090 BFGS: 207 16:57:05 -793.319801 0.0084 BFGS: 208 16:57:05 -793.319808 0.0083 BFGS: 209 16:57:05 -793.319815 0.0084 BFGS: 210 16:57:05 -793.319822 0.0087 BFGS: 211 16:57:05 -793.319833 0.0091 BFGS: 212 16:57:05 -793.319851 0.0096 BFGS: 213 16:57:05 -793.319888 0.0164 BFGS: 214 16:57:05 -793.319967 0.0272 BFGS: 215 16:57:05 -793.320137 0.0400 BFGS: 216 16:57:06 -793.320383 0.0465 BFGS: 217 16:57:06 -793.320659 0.0469 BFGS: 218 16:57:06 -793.320959 0.0444 BFGS: 219 16:57:06 -793.321276 0.0486 BFGS: 220 16:57:06 -793.321605 0.0522 BFGS: 221 16:57:06 -793.321942 0.0552 BFGS: 222 16:57:06 -793.322286 0.0579 BFGS: 223 16:57:06 -793.322634 0.0601 BFGS: 224 16:57:07 -793.322987 0.0621 BFGS: 225 16:57:07 -793.323344 0.0639 BFGS: 226 16:57:07 -793.323703 0.0654 BFGS: 227 16:57:07 -793.324066 0.0667 BFGS: 228 16:57:07 -793.324430 0.0679 BFGS: 229 16:57:07 -793.324797 0.0690 BFGS: 230 16:57:07 -793.325166 0.0699 BFGS: 231 16:57:07 -793.325537 0.0707 BFGS: 232 16:57:07 -793.325908 0.0714 BFGS: 233 16:57:08 -793.326281 0.0720 BFGS: 234 16:57:08 -793.326655 0.0725 BFGS: 235 16:57:08 -793.327029 0.0730 BFGS: 236 16:57:08 -793.327404 0.0734 BFGS: 237 16:57:08 -793.327780 0.0737 BFGS: 238 16:57:08 -793.328155 0.0739 BFGS: 239 16:57:08 -793.328531 0.0741 BFGS: 240 16:57:08 -793.328907 0.0742 BFGS: 241 16:57:08 -793.329282 0.0743 BFGS: 242 16:57:08 -793.329657 0.0744 BFGS: 243 16:57:08 -793.330031 0.0744 BFGS: 244 16:57:08 -793.330404 0.0743 BFGS: 245 16:57:08 -793.330777 0.0743 BFGS: 246 16:57:08 -793.331149 0.0742 BFGS: 247 16:57:08 -793.331520 0.0740 BFGS: 248 16:57:09 -793.331889 0.0739 BFGS: 249 16:57:09 -793.332258 0.0737 BFGS: 250 16:57:09 -793.332625 0.0735 BFGS: 251 16:57:09 -793.332991 0.0732 BFGS: 252 16:57:09 -793.333355 0.0730 BFGS: 253 16:57:09 -793.333718 0.0727 BFGS: 254 16:57:09 -793.334079 0.0724 BFGS: 255 16:57:09 -793.334438 0.0721 BFGS: 256 16:57:10 -793.334796 0.0717 BFGS: 257 16:57:10 -793.335152 0.0714 BFGS: 258 16:57:10 -793.335506 0.0710 BFGS: 259 16:57:10 -793.335858 0.0706 BFGS: 260 16:57:10 -793.336208 0.0703 BFGS: 261 16:57:10 -793.336557 0.0699 BFGS: 262 16:57:10 -793.336903 0.0694 BFGS: 263 16:57:10 -793.337247 0.0690 BFGS: 264 16:57:10 -793.337589 0.0686 BFGS: 265 16:57:10 -793.337929 0.0682 BFGS: 266 16:57:11 -793.338267 0.0677 BFGS: 267 16:57:11 -793.338602 0.0673 BFGS: 268 16:57:11 -793.338936 0.0669 BFGS: 269 16:57:11 -793.339267 0.0664 BFGS: 270 16:57:11 -793.339596 0.0659 BFGS: 271 16:57:11 -793.339923 0.0655 BFGS: 272 16:57:11 -793.340248 0.0650 BFGS: 273 16:57:11 -793.340570 0.0645 BFGS: 274 16:57:11 -793.340890 0.0641 BFGS: 275 16:57:12 -793.341208 0.0636 BFGS: 276 16:57:12 -793.341524 0.0631 BFGS: 277 16:57:12 -793.341837 0.0627 BFGS: 278 16:57:12 -793.342148 0.0622 BFGS: 279 16:57:12 -793.342457 0.0617 BFGS: 280 16:57:12 -793.342763 0.0612 BFGS: 281 16:57:12 -793.343067 0.0607 BFGS: 282 16:57:12 -793.343369 0.0602 BFGS: 283 16:57:12 -793.343669 0.0598 BFGS: 284 16:57:13 -793.343967 0.0593 BFGS: 285 16:57:13 -793.344262 0.0588 BFGS: 286 16:57:13 -793.344555 0.0583 BFGS: 287 16:57:13 -793.344846 0.0578 BFGS: 288 16:57:13 -793.345134 0.0573 BFGS: 289 16:57:13 -793.345420 0.0569 BFGS: 290 16:57:14 -793.345704 0.0564 BFGS: 291 16:57:14 -793.345986 0.0559 BFGS: 292 16:57:14 -793.346266 0.0554 BFGS: 293 16:57:14 -793.346543 0.0549 BFGS: 294 16:57:14 -793.346818 0.0545 BFGS: 295 16:57:14 -793.347091 0.0540 BFGS: 296 16:57:15 -793.347362 0.0535 BFGS: 297 16:57:15 -793.347631 0.0530 BFGS: 298 16:57:15 -793.347897 0.0526 BFGS: 299 16:57:15 -793.348162 0.0521 BFGS: 300 16:57:15 -793.348424 0.0516 BFGS: 301 16:57:15 -793.348684 0.0512 BFGS: 302 16:57:16 -793.348942 0.0507 BFGS: 303 16:57:16 -793.349198 0.0502 BFGS: 304 16:57:16 -793.349452 0.0498 BFGS: 305 16:57:16 -793.349704 0.0493 BFGS: 306 16:57:17 -793.349953 0.0489 BFGS: 307 16:57:17 -793.350201 0.0484 BFGS: 308 16:57:17 -793.350446 0.0479 BFGS: 309 16:57:17 -793.350690 0.0475 BFGS: 310 16:57:18 -793.350931 0.0470 BFGS: 311 16:57:18 -793.351171 0.0466 BFGS: 312 16:57:18 -793.351408 0.0461 BFGS: 313 16:57:18 -793.351644 0.0457 BFGS: 314 16:57:19 -793.351877 0.0453 BFGS: 315 16:57:19 -793.352109 0.0448 BFGS: 316 16:57:19 -793.352338 0.0444 BFGS: 317 16:57:19 -793.352566 0.0439 BFGS: 318 16:57:19 -793.352791 0.0435 BFGS: 319 16:57:19 -793.353015 0.0431 BFGS: 320 16:57:20 -793.353237 0.0426 BFGS: 321 16:57:20 -793.353457 0.0422 BFGS: 322 16:57:20 -793.353675 0.0418 BFGS: 323 16:57:20 -793.353891 0.0414 BFGS: 324 16:57:20 -793.354105 0.0409 BFGS: 325 16:57:21 -793.354318 0.0405 BFGS: 326 16:57:21 -793.354528 0.0401 BFGS: 327 16:57:21 -793.354737 0.0397 BFGS: 328 16:57:22 -793.354944 0.0393 BFGS: 329 16:57:22 -793.355149 0.0389 BFGS: 330 16:57:22 -793.355352 0.0385 BFGS: 331 16:57:22 -793.355553 0.0380 BFGS: 332 16:57:23 -793.355753 0.0376 BFGS: 333 16:57:23 -793.355951 0.0372 BFGS: 334 16:57:23 -793.356147 0.0368 BFGS: 335 16:57:23 -793.356341 0.0364 BFGS: 336 16:57:24 -793.356534 0.0360 BFGS: 337 16:57:24 -793.356725 0.0357 BFGS: 338 16:57:24 -793.356914 0.0353 BFGS: 339 16:57:24 -793.357102 0.0349 BFGS: 340 16:57:24 -793.357288 0.0345 BFGS: 341 16:57:24 -793.357472 0.0341 BFGS: 342 16:57:25 -793.357654 0.0337 BFGS: 343 16:57:25 -793.357835 0.0333 BFGS: 344 16:57:25 -793.358014 0.0330 BFGS: 345 16:57:25 -793.358191 0.0326 BFGS: 346 16:57:25 -793.358367 0.0322 BFGS: 347 16:57:25 -793.358541 0.0318 BFGS: 348 16:57:25 -793.358714 0.0315 BFGS: 349 16:57:25 -793.358885 0.0311 BFGS: 350 16:57:26 -793.359054 0.0307 BFGS: 351 16:57:26 -793.359222 0.0304 BFGS: 352 16:57:26 -793.359388 0.0300 BFGS: 353 16:57:26 -793.359553 0.0297 BFGS: 354 16:57:26 -793.359716 0.0293 BFGS: 355 16:57:27 -793.359878 0.0289 BFGS: 356 16:57:27 -793.360038 0.0286 BFGS: 357 16:57:27 -793.360196 0.0282 BFGS: 358 16:57:27 -793.360353 0.0279 BFGS: 359 16:57:27 -793.360509 0.0276 BFGS: 360 16:57:28 -793.360663 0.0272 BFGS: 361 16:57:28 -793.360815 0.0269 BFGS: 362 16:57:28 -793.360966 0.0265 BFGS: 363 16:57:28 -793.361116 0.0262 BFGS: 364 16:57:28 -793.361264 0.0259 BFGS: 365 16:57:28 -793.361411 0.0255 BFGS: 366 16:57:28 -793.361556 0.0252 BFGS: 367 16:57:28 -793.361700 0.0249 BFGS: 368 16:57:28 -793.361842 0.0246 BFGS: 369 16:57:28 -793.361983 0.0242 BFGS: 370 16:57:29 -793.362122 0.0239 BFGS: 371 16:57:29 -793.362261 0.0236 BFGS: 372 16:57:29 -793.362397 0.0233 BFGS: 373 16:57:29 -793.362533 0.0230 BFGS: 374 16:57:29 -793.362667 0.0227 BFGS: 375 16:57:29 -793.362800 0.0223 BFGS: 376 16:57:29 -793.362931 0.0220 BFGS: 377 16:57:29 -793.363061 0.0217 BFGS: 378 16:57:29 -793.363190 0.0214 BFGS: 379 16:57:30 -793.363317 0.0211 BFGS: 380 16:57:30 -793.363443 0.0208 BFGS: 381 16:57:30 -793.363568 0.0205 BFGS: 382 16:57:30 -793.363691 0.0202 BFGS: 383 16:57:30 -793.363813 0.0200 BFGS: 384 16:57:30 -793.363934 0.0197 BFGS: 385 16:57:30 -793.364054 0.0194 BFGS: 386 16:57:30 -793.364172 0.0192 BFGS: 387 16:57:31 -793.364289 0.0191 BFGS: 388 16:57:31 -793.364405 0.0190 BFGS: 389 16:57:31 -793.364520 0.0189 BFGS: 390 16:57:31 -793.364633 0.0188 BFGS: 391 16:57:31 -793.364745 0.0187 BFGS: 392 16:57:31 -793.364856 0.0186 BFGS: 393 16:57:31 -793.364966 0.0185 BFGS: 394 16:57:31 -793.365074 0.0184 BFGS: 395 16:57:31 -793.365182 0.0183 BFGS: 396 16:57:32 -793.365288 0.0182 BFGS: 397 16:57:32 -793.365393 0.0181 BFGS: 398 16:57:32 -793.365497 0.0180 BFGS: 399 16:57:32 -793.365600 0.0179 BFGS: 400 16:57:32 -793.365701 0.0178 BFGS: 401 16:57:32 -793.365802 0.0177 BFGS: 402 16:57:32 -793.365901 0.0176 BFGS: 403 16:57:32 -793.365999 0.0175 BFGS: 404 16:57:32 -793.366096 0.0174 BFGS: 405 16:57:33 -793.366192 0.0173 BFGS: 406 16:57:33 -793.366287 0.0172 BFGS: 407 16:57:33 -793.366381 0.0171 BFGS: 408 16:57:33 -793.366473 0.0170 BFGS: 409 16:57:33 -793.366565 0.0169 BFGS: 410 16:57:33 -793.366655 0.0168 BFGS: 411 16:57:33 -793.366745 0.0167 BFGS: 412 16:57:33 -793.366833 0.0166 BFGS: 413 16:57:33 -793.366921 0.0165 BFGS: 414 16:57:34 -793.367007 0.0164 BFGS: 415 16:57:34 -793.367092 0.0163 BFGS: 416 16:57:34 -793.367176 0.0162 BFGS: 417 16:57:34 -793.367260 0.0161 BFGS: 418 16:57:34 -793.367342 0.0160 BFGS: 419 16:57:34 -793.367423 0.0159 BFGS: 420 16:57:34 -793.367503 0.0158 BFGS: 421 16:57:34 -793.367582 0.0157 BFGS: 422 16:57:34 -793.367661 0.0156 BFGS: 423 16:57:35 -793.367738 0.0155 BFGS: 424 16:57:35 -793.367814 0.0154 BFGS: 425 16:57:35 -793.367890 0.0153 BFGS: 426 16:57:35 -793.367964 0.0152 BFGS: 427 16:57:35 -793.368037 0.0151 BFGS: 428 16:57:35 -793.368110 0.0150 BFGS: 429 16:57:35 -793.368181 0.0149 BFGS: 430 16:57:35 -793.368252 0.0148 BFGS: 431 16:57:35 -793.368322 0.0147 BFGS: 432 16:57:35 -793.368390 0.0146 BFGS: 433 16:57:35 -793.368458 0.0145 BFGS: 434 16:57:35 -793.368525 0.0144 BFGS: 435 16:57:35 -793.368591 0.0143 BFGS: 436 16:57:35 -793.368656 0.0142 BFGS: 437 16:57:36 -793.368721 0.0141 BFGS: 438 16:57:36 -793.368784 0.0140 BFGS: 439 16:57:36 -793.368847 0.0139 BFGS: 440 16:57:36 -793.368908 0.0138 BFGS: 441 16:57:36 -793.368969 0.0137 BFGS: 442 16:57:36 -793.369029 0.0135 BFGS: 443 16:57:36 -793.369088 0.0134 BFGS: 444 16:57:36 -793.369147 0.0133 BFGS: 445 16:57:36 -793.369204 0.0132 BFGS: 446 16:57:36 -793.369261 0.0131 BFGS: 447 16:57:36 -793.369316 0.0130 BFGS: 448 16:57:36 -793.369371 0.0129 BFGS: 449 16:57:36 -793.369426 0.0128 BFGS: 450 16:57:37 -793.369479 0.0127 BFGS: 451 16:57:37 -793.369531 0.0126 BFGS: 452 16:57:37 -793.369583 0.0125 BFGS: 453 16:57:37 -793.369634 0.0124 BFGS: 454 16:57:37 -793.369684 0.0123 BFGS: 455 16:57:37 -793.369734 0.0121 BFGS: 456 16:57:37 -793.369783 0.0120 BFGS: 457 16:57:37 -793.369830 0.0119 BFGS: 458 16:57:37 -793.369878 0.0118 BFGS: 459 16:57:37 -793.369924 0.0117 BFGS: 460 16:57:37 -793.369970 0.0116 BFGS: 461 16:57:37 -793.370015 0.0115 BFGS: 462 16:57:37 -793.370059 0.0114 BFGS: 463 16:57:37 -793.370102 0.0113 BFGS: 464 16:57:38 -793.370145 0.0111 BFGS: 465 16:57:38 -793.370187 0.0110 BFGS: 466 16:57:38 -793.370228 0.0109 BFGS: 467 16:57:38 -793.370269 0.0108 BFGS: 468 16:57:38 -793.370309 0.0107 BFGS: 469 16:57:38 -793.370348 0.0106 BFGS: 470 16:57:38 -793.370386 0.0105 BFGS: 471 16:57:38 -793.370424 0.0104 BFGS: 472 16:57:38 -793.370461 0.0102 BFGS: 473 16:57:38 -793.370498 0.0101 BFGS: 474 16:57:38 -793.370533 0.0100 BFGS: 475 16:57:38 -793.370569 0.0099 BFGS: 476 16:57:39 -793.370603 0.0098 BFGS: 477 16:57:39 -793.370637 0.0097 BFGS: 478 16:57:39 -793.370670 0.0095 BFGS: 479 16:57:39 -793.370703 0.0094 BFGS: 480 16:57:39 -793.370734 0.0093 BFGS: 481 16:57:39 -793.370766 0.0092 BFGS: 482 16:57:39 -793.370796 0.0091 BFGS: 483 16:57:39 -793.370826 0.0090 BFGS: 484 16:57:39 -793.370856 0.0088 BFGS: 485 16:57:39 -793.370884 0.0087 BFGS: 486 16:57:39 -793.370912 0.0086 BFGS: 487 16:57:39 -793.370940 0.0085 BFGS: 488 16:57:40 -793.370967 0.0084 BFGS: 489 16:57:40 -793.370993 0.0082 BFGS: 490 16:57:40 -793.371019 0.0081 BFGS: 491 16:57:40 -793.371044 0.0080 BFGS: 492 16:57:40 -793.371069 0.0079 BFGS: 493 16:57:40 -793.371093 0.0078 BFGS: 494 16:57:40 -793.371116 0.0076 BFGS: 495 16:57:40 -793.371139 0.0075 BFGS: 496 16:57:40 -793.371161 0.0074 BFGS: 497 16:57:40 -793.371183 0.0073 BFGS: 498 16:57:40 -793.371204 0.0071 BFGS: 499 16:57:40 -793.371225 0.0070 BFGS: 500 16:57:41 -793.371245 0.0069 BFGS: 501 16:57:41 -793.371264 0.0068 BFGS: 502 16:57:41 -793.371283 0.0066 BFGS: 503 16:57:41 -793.371302 0.0065 BFGS: 504 16:57:41 -793.371320 0.0064 BFGS: 505 16:57:41 -793.371337 0.0063 BFGS: 506 16:57:41 -793.371354 0.0061 BFGS: 507 16:57:41 -793.371371 0.0060 BFGS: 508 16:57:41 -793.371386 0.0059 BFGS: 509 16:57:41 -793.371402 0.0057 BFGS: 510 16:57:41 -793.371417 0.0056 BFGS: 511 16:57:41 -793.371431 0.0055 BFGS: 512 16:57:41 -793.371445 0.0053 BFGS: 513 16:57:42 -793.371458 0.0052 BFGS: 514 16:57:42 -793.371471 0.0051 BFGS: 515 16:57:42 -793.371484 0.0049 BFGS: 516 16:57:42 -793.371495 0.0048 BFGS: 517 16:57:42 -793.371507 0.0047 BFGS: 518 16:57:42 -793.371518 0.0045 BFGS: 519 16:57:42 -793.371528 0.0044 BFGS: 520 16:57:42 -793.371538 0.0042 BFGS: 521 16:57:42 -793.371548 0.0041 BFGS: 522 16:57:42 -793.371557 0.0039 BFGS: 523 16:57:42 -793.371566 0.0038 BFGS: 524 16:57:42 -793.371574 0.0037 BFGS: 525 16:57:42 -793.371582 0.0035 BFGS: 526 16:57:43 -793.371589 0.0034 BFGS: 527 16:57:43 -793.371596 0.0032 BFGS: 528 16:57:43 -793.371603 0.0030 BFGS: 529 16:57:43 -793.371609 0.0029 BFGS: 530 16:57:43 -793.371614 0.0027 BFGS: 531 16:57:43 -793.371620 0.0026 BFGS: 532 16:57:43 -793.371624 0.0024 BFGS: 533 16:57:43 -793.371629 0.0022 BFGS: 534 16:57:43 -793.371633 0.0021 BFGS: 535 16:57:43 -793.371636 0.0019 BFGS: 536 16:57:43 -793.371639 0.0017 BFGS: 537 16:57:43 -793.371642 0.0015 BFGS: 538 16:57:43 -793.371644 0.0013 BFGS: 539 16:57:44 -793.371646 0.0012 BFGS: 540 16:57:44 -793.371648 0.0011 BFGS: 541 16:57:44 -793.371649 0.0010 BFGS: 542 16:57:44 -793.371650 0.0008 BFGS: 543 16:57:44 -793.371650 0.0007 BFGS: 544 16:57:44 -793.371650 0.0006 BFGS: 545 16:57:44 -793.371650 0.0005 BFGS: 546 16:57:44 -793.371650 0.0003 BFGS: 547 16:57:44 -793.371650 0.0002 BFGS: 548 16:57:44 -793.371650 0.0002 BFGS: 549 16:57:44 -793.371650 0.0001 BFGS: 550 16:57:44 -793.371650 0.0000 BFGS: 551 16:57:44 -793.371650 0.0000 BFGS: 552 16:57:45 -793.371650 0.0000 BFGS: 553 16:57:45 -793.371650 0.0000 BFGS: 554 16:57:45 -793.371650 0.0000 BFGS: 555 16:57:45 -793.371650 0.0000 BFGS: 556 16:57:45 -793.371650 0.0000 BFGS: 557 16:57:45 -793.371650 0.0000 BFGS: 558 16:57:45 -793.371650 0.0000 Minimization converged after 558 steps. Maximum force component: 5.204904819644531e-09 eV/Angstrom Maximum stress component: 3.0256856081706686e-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 = [[3.18494506e-34 5.79870059e-01 8.40406748e-02] [1.72280452e-34 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([[19.401538262045694, 0.0, 0.0], [0.0, 9.73496736352086, -2.2067271256728798e-33], [0.0, 2.3775556281185515e-31, 9.740791491520373]]) forces = [[ 0.00000000e+00 9.53768373e-10 5.20490482e-09] [ 0.00000000e+00 -9.53768373e-10 5.20490482e-09] [ 0.00000000e+00 9.53768373e-10 -5.20490482e-09] [ 0.00000000e+00 -9.53768373e-10 -5.20490482e-09] [ 0.00000000e+00 9.53768373e-10 5.20490482e-09] [ 0.00000000e+00 -9.53768373e-10 5.20490482e-09] [ 0.00000000e+00 9.53768373e-10 -5.20490482e-09] [ 0.00000000e+00 -9.53768373e-10 -5.20490482e-09] [ 9.39493854e-10 -2.30093027e-09 5.21575989e-43] [-9.39493854e-10 2.30093027e-09 -5.21575989e-43] [-9.39493854e-10 -2.30093027e-09 5.21575989e-43] [ 9.39493854e-10 2.30093027e-09 -5.21575989e-43] [ 9.39493854e-10 -2.30093027e-09 5.21575989e-43] [-9.39493854e-10 2.30093027e-09 -5.21575989e-43] [-9.39493854e-10 -2.30093027e-09 5.21575989e-43] [ 9.39493854e-10 2.30093027e-09 -5.21575989e-43] [ 1.08708150e-09 8.29091186e-41 3.39676779e-09] [-1.08708150e-09 8.29091186e-41 3.39676779e-09] [-1.08708150e-09 -8.29091186e-41 -3.39676779e-09] [ 1.08708150e-09 -8.29091186e-41 -3.39676779e-09] [ 1.08708150e-09 8.29091186e-41 3.39676779e-09] [-1.08708150e-09 8.29091186e-41 3.39676779e-09] [-1.08708150e-09 -8.29091186e-41 -3.39676779e-09] [ 1.08708150e-09 -8.29091186e-41 -3.39676779e-09] [ 2.38790386e-09 2.76309435e-09 3.48803053e-09] [-2.38790386e-09 -2.76309435e-09 3.48803053e-09] [-2.38790386e-09 2.76309435e-09 -3.48803053e-09] [ 2.38790386e-09 -2.76309435e-09 -3.48803053e-09] [ 2.38790386e-09 2.76309435e-09 3.48803053e-09] [-2.38790386e-09 -2.76309435e-09 3.48803053e-09] [-2.38790386e-09 2.76309435e-09 -3.48803053e-09] [ 2.38790386e-09 -2.76309435e-09 -3.48803053e-09] [-2.38790386e-09 -2.76309435e-09 -3.48803053e-09] [ 2.38790386e-09 2.76309435e-09 -3.48803053e-09] [ 2.38790386e-09 -2.76309435e-09 3.48803053e-09] [-2.38790386e-09 2.76309435e-09 3.48803053e-09] [-2.38790386e-09 -2.76309435e-09 -3.48803053e-09] [ 2.38790386e-09 2.76309435e-09 -3.48803053e-09] [ 2.38790386e-09 -2.76309435e-09 3.48803053e-09] [-2.38790386e-09 2.76309435e-09 3.48803053e-09] [-1.95333857e-09 2.75394381e-10 -1.19775748e-09] [ 1.95333857e-09 -2.75394381e-10 -1.19775748e-09] [ 1.95333857e-09 2.75394381e-10 1.19775748e-09] [-1.95333857e-09 -2.75394381e-10 1.19775748e-09] [-1.95333857e-09 2.75394381e-10 -1.19775748e-09] [ 1.95333857e-09 -2.75394381e-10 -1.19775748e-09] [ 1.95333857e-09 2.75394381e-10 1.19775748e-09] [-1.95333857e-09 -2.75394381e-10 1.19775748e-09] [ 1.95333857e-09 -2.75394381e-10 1.19775748e-09] [-1.95333857e-09 2.75394381e-10 1.19775748e-09] [-1.95333857e-09 -2.75394381e-10 -1.19775748e-09] [ 1.95333857e-09 2.75394381e-10 -1.19775748e-09] [ 1.95333857e-09 -2.75394381e-10 1.19775748e-09] [-1.95333857e-09 2.75394381e-10 1.19775748e-09] [-1.95333857e-09 -2.75394381e-10 -1.19775748e-09] [ 1.95333857e-09 2.75394381e-10 -1.19775748e-09] [-1.11682005e-09 -2.70626885e-09 -4.54304524e-09] [ 1.11682005e-09 2.70626885e-09 -4.54304524e-09] [ 1.11682005e-09 -2.70626885e-09 4.54304524e-09] [-1.11682005e-09 2.70626885e-09 4.54304524e-09] [-1.11682005e-09 -2.70626885e-09 -4.54304524e-09] [ 1.11682005e-09 2.70626885e-09 -4.54304524e-09] [ 1.11682005e-09 -2.70626885e-09 4.54304524e-09] [-1.11682005e-09 2.70626885e-09 4.54304524e-09] [ 1.11682005e-09 2.70626885e-09 4.54304524e-09] [-1.11682005e-09 -2.70626885e-09 4.54304524e-09] [-1.11682005e-09 2.70626885e-09 -4.54304524e-09] [ 1.11682005e-09 -2.70626885e-09 -4.54304524e-09] [ 1.11682005e-09 2.70626885e-09 4.54304524e-09] [-1.11682005e-09 -2.70626885e-09 4.54304524e-09] [-1.11682005e-09 2.70626885e-09 -4.54304524e-09] [ 1.11682005e-09 -2.70626885e-09 -4.54304524e-09] [ 1.59423010e-09 -2.72426459e-09 -9.44688217e-10] [-1.59423010e-09 2.72426459e-09 -9.44688217e-10] [-1.59423010e-09 -2.72426459e-09 9.44688217e-10] [ 1.59423010e-09 2.72426459e-09 9.44688217e-10] [ 1.59423010e-09 -2.72426459e-09 -9.44688217e-10] [-1.59423010e-09 2.72426459e-09 -9.44688217e-10] [-1.59423010e-09 -2.72426459e-09 9.44688217e-10] [ 1.59423010e-09 2.72426459e-09 9.44688217e-10] [-1.59423010e-09 2.72426459e-09 9.44688217e-10] [ 1.59423010e-09 -2.72426459e-09 9.44688217e-10] [ 1.59423010e-09 2.72426459e-09 -9.44688217e-10] [-1.59423010e-09 -2.72426459e-09 -9.44688217e-10] [-1.59423010e-09 2.72426459e-09 9.44688217e-10] [ 1.59423010e-09 -2.72426459e-09 9.44688217e-10] [ 1.59423010e-09 2.72426459e-09 -9.44688217e-10] [-1.59423010e-09 -2.72426459e-09 -9.44688217e-10] [-1.33045230e-09 1.49031224e-09 8.70621769e-11] [ 1.33045230e-09 -1.49031224e-09 8.70621769e-11] [ 1.33045230e-09 1.49031224e-09 -8.70621769e-11] [-1.33045230e-09 -1.49031224e-09 -8.70621769e-11] [-1.33045230e-09 1.49031224e-09 8.70621769e-11] [ 1.33045230e-09 -1.49031224e-09 8.70621769e-11] [ 1.33045230e-09 1.49031224e-09 -8.70621769e-11] [-1.33045230e-09 -1.49031224e-09 -8.70621769e-11] [ 1.33045230e-09 -1.49031224e-09 -8.70621769e-11] [-1.33045230e-09 1.49031224e-09 -8.70621769e-11] [-1.33045230e-09 -1.49031224e-09 8.70621769e-11] [ 1.33045230e-09 1.49031224e-09 8.70621769e-11] [ 1.33045230e-09 -1.49031224e-09 -8.70621769e-11] [-1.33045230e-09 1.49031224e-09 -8.70621769e-11] [-1.33045230e-09 -1.49031224e-09 8.70621769e-11] [ 1.33045230e-09 1.49031224e-09 8.70621769e-11] [ 2.67769465e-09 6.46194348e-10 -3.49685361e-10] [-2.67769465e-09 -6.46194348e-10 -3.49685361e-10] [-2.67769465e-09 6.46194348e-10 3.49685361e-10] [ 2.67769465e-09 -6.46194348e-10 3.49685361e-10] [ 2.67769465e-09 6.46194348e-10 -3.49685361e-10] [-2.67769465e-09 -6.46194348e-10 -3.49685361e-10] [-2.67769465e-09 6.46194348e-10 3.49685361e-10] [ 2.67769465e-09 -6.46194348e-10 3.49685361e-10] [-2.67769465e-09 -6.46194348e-10 3.49685361e-10] [ 2.67769465e-09 6.46194348e-10 3.49685361e-10] [ 2.67769465e-09 -6.46194348e-10 -3.49685361e-10] [-2.67769465e-09 6.46194348e-10 -3.49685361e-10] [-2.67769465e-09 -6.46194348e-10 3.49685361e-10] [ 2.67769465e-09 6.46194348e-10 3.49685361e-10] [ 2.67769465e-09 -6.46194348e-10 -3.49685361e-10] [-2.67769465e-09 6.46194348e-10 -3.49685361e-10]] stress = [ 3.02568561e-11 -2.53091531e-11 -1.06607972e-11 3.57229121e-43 0.00000000e+00 0.00000000e+00] energy per atom = -6.611430419982995 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0