element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 09:36:40 -1071.090500 36.595573 BFGS: 1 09:36:41 -1107.156439 12.945487 BFGS: 2 09:36:41 -1124.917423 13.462376 BFGS: 3 09:36:41 -1134.392304 17.354396 BFGS: 4 09:36:42 -1151.035521 13.013184 BFGS: 5 09:36:43 -1166.395597 3.769413 BFGS: 6 09:36:43 -1171.316026 6.310749 BFGS: 7 09:36:44 -1178.287279 6.919013 BFGS: 8 09:36:45 -1183.738486 3.909377 BFGS: 9 09:36:45 -1187.640632 2.078782 BFGS: 10 09:36:46 -1190.489009 1.776935 BFGS: 11 09:36:47 -1192.753699 1.486210 BFGS: 12 09:36:48 -1194.621470 0.982628 BFGS: 13 09:36:49 -1196.008071 0.889192 BFGS: 14 09:36:50 -1196.958837 0.796269 BFGS: 15 09:36:51 -1197.522380 0.610503 BFGS: 16 09:36:52 -1197.818700 0.560275 BFGS: 17 09:36:53 -1197.987442 0.550898 BFGS: 18 09:36:54 -1198.231658 0.560428 BFGS: 19 09:36:54 -1198.445935 0.718180 BFGS: 20 09:36:55 -1198.594084 0.667738 BFGS: 21 09:36:56 -1198.668124 0.633895 BFGS: 22 09:36:57 -1198.716397 0.627189 BFGS: 23 09:36:58 -1198.752086 0.612529 BFGS: 24 09:37:00 -1198.793654 0.596684 BFGS: 25 09:37:00 -1198.836045 0.584550 BFGS: 26 09:37:01 -1198.880612 0.574715 BFGS: 27 09:37:03 -1198.927181 0.599578 BFGS: 28 09:37:04 -1198.975375 0.621109 BFGS: 29 09:37:05 -1199.024855 0.643869 BFGS: 30 09:37:06 -1199.075347 0.670221 BFGS: 31 09:37:07 -1199.126633 0.691400 BFGS: 32 09:37:08 -1199.178537 0.708462 BFGS: 33 09:37:10 -1199.230918 0.722182 BFGS: 34 09:37:12 -1199.283659 0.733152 BFGS: 35 09:37:13 -1199.336662 0.741833 BFGS: 36 09:37:16 -1199.389846 0.748590 BFGS: 37 09:37:16 -1199.443140 0.753721 BFGS: 38 09:37:18 -1199.496486 0.757465 BFGS: 39 09:37:19 -1199.549834 0.760025 BFGS: 40 09:37:20 -1199.603139 0.761567 BFGS: 41 09:37:20 -1199.656365 0.762230 BFGS: 42 09:37:22 -1199.709480 0.762132 BFGS: 43 09:37:23 -1199.762455 0.761374 BFGS: 44 09:37:24 -1199.815265 0.760040 BFGS: 45 09:37:25 -1199.867890 0.758203 BFGS: 46 09:37:26 -1199.920311 0.755925 BFGS: 47 09:37:28 -1199.972511 0.753260 BFGS: 48 09:37:29 -1200.024475 0.750253 BFGS: 49 09:37:30 -1200.076190 0.746944 BFGS: 50 09:37:30 -1200.127644 0.743367 BFGS: 51 09:37:31 -1200.178826 0.739553 BFGS: 52 09:37:32 -1200.229728 0.735527 BFGS: 53 09:37:33 -1200.280340 0.731312 BFGS: 54 09:37:34 -1200.330653 0.726928 BFGS: 55 09:37:35 -1200.380661 0.722392 BFGS: 56 09:37:37 -1200.430357 0.717720 BFGS: 57 09:37:38 -1200.479735 0.712926 BFGS: 58 09:37:39 -1200.528787 0.708020 BFGS: 59 09:37:40 -1200.577510 0.703015 BFGS: 60 09:37:42 -1200.625897 0.697918 BFGS: 61 09:37:42 -1200.673944 0.692740 BFGS: 62 09:37:43 -1200.721647 0.687488 BFGS: 63 09:37:44 -1200.769000 0.682168 BFGS: 64 09:37:45 -1200.816001 0.676787 BFGS: 65 09:37:46 -1200.862645 0.671350 BFGS: 66 09:37:47 -1200.908928 0.665863 BFGS: 67 09:37:48 -1200.954848 0.660330 BFGS: 68 09:37:49 -1201.000401 0.654755 BFGS: 69 09:37:50 -1201.045584 0.649142 BFGS: 70 09:37:50 -1201.090395 0.643495 BFGS: 71 09:37:51 -1201.134830 0.637817 BFGS: 72 09:37:52 -1201.178888 0.632112 BFGS: 73 09:37:53 -1201.222565 0.626381 BFGS: 74 09:37:54 -1201.265860 0.620627 BFGS: 75 09:37:55 -1201.308771 0.614854 BFGS: 76 09:37:56 -1201.351296 0.609062 BFGS: 77 09:37:57 -1201.393432 0.603255 BFGS: 78 09:37:58 -1201.435180 0.597434 BFGS: 79 09:37:59 -1201.476536 0.591602 BFGS: 80 09:38:00 -1201.517500 0.585759 BFGS: 81 09:38:00 -1201.558070 0.579907 BFGS: 82 09:38:01 -1201.598246 0.574048 BFGS: 83 09:38:02 -1201.638026 0.568184 BFGS: 84 09:38:03 -1201.677409 0.562315 BFGS: 85 09:38:03 -1201.716395 0.556443 BFGS: 86 09:38:04 -1201.754983 0.550569 BFGS: 87 09:38:05 -1201.793171 0.544695 BFGS: 88 09:38:07 -1201.830961 0.538821 BFGS: 89 09:38:07 -1201.868350 0.532948 BFGS: 90 09:38:08 -1201.905340 0.527077 BFGS: 91 09:38:08 -1201.941929 0.521210 BFGS: 92 09:38:09 -1201.978118 0.515347 BFGS: 93 09:38:10 -1202.013905 0.509488 BFGS: 94 09:38:11 -1202.049292 0.503636 BFGS: 95 09:38:12 -1202.084279 0.497789 BFGS: 96 09:38:13 -1202.118864 0.491950 BFGS: 97 09:38:13 -1202.153049 0.486119 BFGS: 98 09:38:14 -1202.186834 0.480296 BFGS: 99 09:38:14 -1202.220219 0.474482 BFGS: 100 09:38:16 -1202.253204 0.468677 BFGS: 101 09:38:16 -1202.285789 0.462883 BFGS: 102 09:38:17 -1202.317976 0.457099 BFGS: 103 09:38:18 -1202.349764 0.451327 BFGS: 104 09:38:19 -1202.381154 0.445566 BFGS: 105 09:38:20 -1202.412147 0.439817 BFGS: 106 09:38:22 -1202.442743 0.434080 BFGS: 107 09:38:23 -1202.472943 0.428356 BFGS: 108 09:38:24 -1202.502747 0.422646 BFGS: 109 09:38:25 -1202.532157 0.416949 BFGS: 110 09:38:26 -1202.561173 0.411266 BFGS: 111 09:38:26 -1202.589796 0.405597 BFGS: 112 09:38:27 -1202.618026 0.399943 BFGS: 113 09:38:28 -1202.645864 0.394304 BFGS: 114 09:38:29 -1202.673312 0.388680 BFGS: 115 09:38:29 -1202.700371 0.383071 BFGS: 116 09:38:30 -1202.727040 0.377479 BFGS: 117 09:38:30 -1202.753321 0.371902 BFGS: 118 09:38:31 -1202.779216 0.366341 BFGS: 119 09:38:32 -1202.804725 0.360797 BFGS: 120 09:38:33 -1202.829849 0.355269 BFGS: 121 09:38:34 -1202.854588 0.349758 BFGS: 122 09:38:34 -1202.878945 0.344264 BFGS: 123 09:38:35 -1202.902921 0.338787 BFGS: 124 09:38:36 -1202.926515 0.333328 BFGS: 125 09:38:37 -1202.949731 0.327886 BFGS: 126 09:38:37 -1202.972567 0.322462 BFGS: 127 09:38:38 -1202.995026 0.317056 BFGS: 128 09:38:39 -1203.017110 0.311667 BFGS: 129 09:38:40 -1203.038818 0.306297 BFGS: 130 09:38:41 -1203.060152 0.300945 BFGS: 131 09:38:42 -1203.081113 0.295611 BFGS: 132 09:38:43 -1203.101703 0.290296 BFGS: 133 09:38:43 -1203.121923 0.284999 BFGS: 134 09:38:43 -1203.141774 0.279721 BFGS: 135 09:38:44 -1203.161256 0.274461 BFGS: 136 09:38:45 -1203.180373 0.269221 BFGS: 137 09:38:46 -1203.199123 0.263999 BFGS: 138 09:38:46 -1203.217510 0.258796 BFGS: 139 09:38:46 -1203.235533 0.253613 BFGS: 140 09:38:47 -1203.253195 0.248448 BFGS: 141 09:38:48 -1203.270496 0.243303 BFGS: 142 09:38:48 -1203.287438 0.238177 BFGS: 143 09:38:50 -1203.304022 0.233070 BFGS: 144 09:38:50 -1203.320250 0.227983 BFGS: 145 09:38:51 -1203.336122 0.222915 BFGS: 146 09:38:52 -1203.351639 0.217866 BFGS: 147 09:38:52 -1203.366804 0.212837 BFGS: 148 09:38:53 -1203.381618 0.207828 BFGS: 149 09:38:54 -1203.396081 0.202838 BFGS: 150 09:38:55 -1203.410195 0.197868 BFGS: 151 09:38:56 -1203.423962 0.192917 BFGS: 152 09:38:57 -1203.437382 0.187986 BFGS: 153 09:38:58 -1203.450457 0.183075 BFGS: 154 09:38:59 -1203.463188 0.178183 BFGS: 155 09:39:01 -1203.475576 0.173311 BFGS: 156 09:39:02 -1203.487624 0.168459 BFGS: 157 09:39:03 -1203.499331 0.163627 BFGS: 158 09:39:04 -1203.510700 0.158814 BFGS: 159 09:39:04 -1203.521731 0.154022 BFGS: 160 09:39:05 -1203.532427 0.149249 BFGS: 161 09:39:06 -1203.542787 0.144496 BFGS: 162 09:39:08 -1203.552815 0.139763 BFGS: 163 09:39:10 -1203.562510 0.135049 BFGS: 164 09:39:11 -1203.571874 0.130355 BFGS: 165 09:39:12 -1203.580909 0.125681 BFGS: 166 09:39:13 -1203.589615 0.121027 BFGS: 167 09:39:14 -1203.597995 0.116393 BFGS: 168 09:39:15 -1203.606049 0.111778 BFGS: 169 09:39:16 -1203.613779 0.107183 BFGS: 170 09:39:17 -1203.621186 0.102608 BFGS: 171 09:39:18 -1203.628271 0.098053 BFGS: 172 09:39:19 -1203.635036 0.093517 BFGS: 173 09:39:20 -1203.641482 0.089001 BFGS: 174 09:39:21 -1203.647610 0.084505 BFGS: 175 09:39:22 -1203.653422 0.080028 BFGS: 176 09:39:23 -1203.658918 0.075571 BFGS: 177 09:39:24 -1203.664101 0.071133 BFGS: 178 09:39:24 -1203.668971 0.066715 BFGS: 179 09:39:25 -1203.673529 0.062316 BFGS: 180 09:39:26 -1203.677778 0.057936 BFGS: 181 09:39:27 -1203.681718 0.053576 BFGS: 182 09:39:28 -1203.685351 0.049235 BFGS: 183 09:39:29 -1203.688678 0.044913 BFGS: 184 09:39:30 -1203.691701 0.040610 BFGS: 185 09:39:31 -1203.694420 0.036326 BFGS: 186 09:39:32 -1203.696837 0.032061 BFGS: 187 09:39:33 -1203.698953 0.027814 BFGS: 188 09:39:33 -1203.700771 0.023585 BFGS: 189 09:39:34 -1203.702291 0.021616 BFGS: 190 09:39:35 -1203.703514 0.022329 BFGS: 191 09:39:36 -1203.704443 0.023063 BFGS: 192 09:39:37 -1203.705080 0.023828 BFGS: 193 09:39:38 -1203.705428 0.024647 BFGS: 194 09:39:39 -1203.705506 0.025299 BFGS: 195 09:39:39 -1203.705517 0.025436 BFGS: 196 09:39:40 -1203.705713 0.027762 BFGS: 197 09:39:40 -1203.706023 0.030795 BFGS: 198 09:39:41 -1203.706740 0.041009 BFGS: 199 09:39:42 -1203.707521 0.055285 BFGS: 200 09:39:42 -1203.708382 0.065922 BFGS: 201 09:39:43 -1203.709303 0.074113 BFGS: 202 09:39:43 -1203.710269 0.080592 BFGS: 203 09:39:44 -1203.711267 0.085827 BFGS: 204 09:39:45 -1203.712290 0.090127 BFGS: 205 09:39:46 -1203.713333 0.093708 BFGS: 206 09:39:46 -1203.714390 0.096721 BFGS: 207 09:39:47 -1203.715460 0.099278 BFGS: 208 09:39:48 -1203.716539 0.101463 BFGS: 209 09:39:49 -1203.717626 0.103340 BFGS: 210 09:39:49 -1203.718720 0.104959 BFGS: 211 09:39:50 -1203.719819 0.106361 BFGS: 212 09:39:50 -1203.720923 0.107578 BFGS: 213 09:39:51 -1203.722030 0.108636 BFGS: 214 09:39:52 -1203.723141 0.109557 BFGS: 215 09:39:52 -1203.724254 0.110360 BFGS: 216 09:39:53 -1203.725369 0.111059 BFGS: 217 09:39:54 -1203.726486 0.111667 BFGS: 218 09:39:55 -1203.727604 0.112196 BFGS: 219 09:39:56 -1203.728723 0.112653 BFGS: 220 09:39:56 -1203.729843 0.113048 BFGS: 221 09:39:57 -1203.730964 0.113387 BFGS: 222 09:39:58 -1203.732085 0.113676 BFGS: 223 09:39:58 -1203.733206 0.113920 BFGS: 224 09:39:59 -1203.734327 0.114123 BFGS: 225 09:40:00 -1203.735448 0.114290 BFGS: 226 09:40:01 -1203.736569 0.114424 BFGS: 227 09:40:02 -1203.737689 0.114527 BFGS: 228 09:40:03 -1203.738809 0.114603 BFGS: 229 09:40:03 -1203.739928 0.114654 BFGS: 230 09:40:04 -1203.741047 0.114681 BFGS: 231 09:40:05 -1203.742164 0.114687 BFGS: 232 09:40:05 -1203.743281 0.114673 BFGS: 233 09:40:06 -1203.744396 0.114641 BFGS: 234 09:40:07 -1203.745511 0.114591 BFGS: 235 09:40:07 -1203.746624 0.114526 BFGS: 236 09:40:08 -1203.747736 0.114446 BFGS: 237 09:40:09 -1203.748847 0.114352 BFGS: 238 09:40:09 -1203.749957 0.114245 BFGS: 239 09:40:10 -1203.751064 0.114126 BFGS: 240 09:40:10 -1203.752171 0.113995 BFGS: 241 09:40:11 -1203.753275 0.113854 BFGS: 242 09:40:12 -1203.754378 0.113702 BFGS: 243 09:40:12 -1203.755480 0.113541 BFGS: 244 09:40:13 -1203.756579 0.113371 BFGS: 245 09:40:14 -1203.757677 0.113192 BFGS: 246 09:40:14 -1203.758772 0.113004 BFGS: 247 09:40:15 -1203.759866 0.112809 BFGS: 248 09:40:15 -1203.760958 0.112606 BFGS: 249 09:40:16 -1203.762047 0.112397 BFGS: 250 09:40:16 -1203.763135 0.112180 BFGS: 251 09:40:17 -1203.764220 0.111957 BFGS: 252 09:40:17 -1203.765303 0.111729 BFGS: 253 09:40:18 -1203.766383 0.111494 BFGS: 254 09:40:19 -1203.767462 0.111253 BFGS: 255 09:40:19 -1203.768538 0.111008 BFGS: 256 09:40:20 -1203.769611 0.110757 BFGS: 257 09:40:20 -1203.770682 0.110502 BFGS: 258 09:40:21 -1203.771751 0.110241 BFGS: 259 09:40:21 -1203.772817 0.109977 BFGS: 260 09:40:22 -1203.773880 0.109708 BFGS: 261 09:40:22 -1203.774941 0.109435 BFGS: 262 09:40:23 -1203.775999 0.109159 BFGS: 263 09:40:23 -1203.777054 0.108879 BFGS: 264 09:40:23 -1203.778107 0.108595 BFGS: 265 09:40:24 -1203.779156 0.108308 BFGS: 266 09:40:24 -1203.780203 0.108017 BFGS: 267 09:40:25 -1203.781247 0.107724 BFGS: 268 09:40:25 -1203.782289 0.107428 BFGS: 269 09:40:26 -1203.783327 0.107129 BFGS: 270 09:40:26 -1203.784362 0.106828 BFGS: 271 09:40:27 -1203.785395 0.106524 BFGS: 272 09:40:27 -1203.786424 0.106218 BFGS: 273 09:40:28 -1203.787450 0.105909 BFGS: 274 09:40:28 -1203.788474 0.105598 BFGS: 275 09:40:29 -1203.789494 0.105286 BFGS: 276 09:40:29 -1203.790511 0.104971 BFGS: 277 09:40:30 -1203.791525 0.104655 BFGS: 278 09:40:30 -1203.792536 0.104337 BFGS: 279 09:40:31 -1203.793543 0.104017 BFGS: 280 09:40:31 -1203.794548 0.103696 BFGS: 281 09:40:32 -1203.795549 0.103373 BFGS: 282 09:40:32 -1203.796547 0.103049 BFGS: 283 09:40:33 -1203.797542 0.102724 BFGS: 284 09:40:33 -1203.798534 0.102398 BFGS: 285 09:40:34 -1203.799522 0.102071 BFGS: 286 09:40:35 -1203.800507 0.101742 BFGS: 287 09:40:35 -1203.801489 0.101413 BFGS: 288 09:40:36 -1203.802467 0.101083 BFGS: 289 09:40:36 -1203.803443 0.100751 BFGS: 290 09:40:37 -1203.804414 0.100420 BFGS: 291 09:40:38 -1203.805383 0.100087 BFGS: 292 09:40:38 -1203.806348 0.099754 BFGS: 293 09:40:39 -1203.807310 0.099421 BFGS: 294 09:40:39 -1203.808268 0.099086 BFGS: 295 09:40:40 -1203.809223 0.098752 BFGS: 296 09:40:41 -1203.810175 0.098417 BFGS: 297 09:40:42 -1203.811123 0.098082 BFGS: 298 09:40:43 -1203.812068 0.097746 BFGS: 299 09:40:44 -1203.813009 0.097410 BFGS: 300 09:40:45 -1203.813947 0.097074 BFGS: 301 09:40:45 -1203.814882 0.096738 BFGS: 302 09:40:46 -1203.815813 0.096402 BFGS: 303 09:40:47 -1203.816741 0.096066 BFGS: 304 09:40:47 -1203.817665 0.095729 BFGS: 305 09:40:48 -1203.818586 0.095393 BFGS: 306 09:40:48 -1203.819503 0.095057 BFGS: 307 09:40:49 -1203.820417 0.094720 BFGS: 308 09:40:50 -1203.821328 0.094384 BFGS: 309 09:40:50 -1203.822235 0.094048 BFGS: 310 09:40:51 -1203.823139 0.093713 BFGS: 311 09:40:52 -1203.824039 0.093377 BFGS: 312 09:40:53 -1203.824936 0.093042 BFGS: 313 09:40:53 -1203.825830 0.092707 BFGS: 314 09:40:53 -1203.826720 0.092372 BFGS: 315 09:40:54 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0.014722 BFGS: 705 09:43:32 -1203.985148 0.014626 BFGS: 706 09:43:32 -1203.985246 0.014531 BFGS: 707 09:43:32 -1203.985344 0.014435 BFGS: 708 09:43:33 -1203.985442 0.014340 BFGS: 709 09:43:33 -1203.985538 0.014245 BFGS: 710 09:43:33 -1203.985633 0.014151 BFGS: 711 09:43:33 -1203.985728 0.014057 BFGS: 712 09:43:33 -1203.985822 0.013963 BFGS: 713 09:43:34 -1203.985914 0.013869 BFGS: 714 09:43:34 -1203.986007 0.013776 BFGS: 715 09:43:34 -1203.986098 0.013683 BFGS: 716 09:43:34 -1203.986188 0.013590 BFGS: 717 09:43:34 -1203.986278 0.013498 BFGS: 718 09:43:35 -1203.986367 0.013406 BFGS: 719 09:43:35 -1203.986455 0.013314 BFGS: 720 09:43:35 -1203.986542 0.013222 BFGS: 721 09:43:35 -1203.986629 0.013131 BFGS: 722 09:43:36 -1203.986714 0.013040 BFGS: 723 09:43:36 -1203.986799 0.012949 BFGS: 724 09:43:36 -1203.986883 0.012859 BFGS: 725 09:43:36 -1203.986967 0.012769 BFGS: 726 09:43:36 -1203.987049 0.012679 BFGS: 727 09:43:37 -1203.987131 0.012590 BFGS: 728 09:43:37 -1203.987212 0.012500 BFGS: 729 09:43:37 -1203.987293 0.012412 BFGS: 730 09:43:37 -1203.987372 0.012323 BFGS: 731 09:43:37 -1203.987451 0.012234 BFGS: 732 09:43:38 -1203.987529 0.012146 BFGS: 733 09:43:38 -1203.987606 0.012058 BFGS: 734 09:43:38 -1203.987683 0.011971 BFGS: 735 09:43:38 -1203.987758 0.011884 BFGS: 736 09:43:39 -1203.987834 0.011796 BFGS: 737 09:43:39 -1203.987908 0.011710 BFGS: 738 09:43:39 -1203.987981 0.011623 BFGS: 739 09:43:39 -1203.988054 0.011537 BFGS: 740 09:43:39 -1203.988126 0.011451 BFGS: 741 09:43:40 -1203.988198 0.011365 BFGS: 742 09:43:40 -1203.988269 0.011280 BFGS: 743 09:43:40 -1203.988339 0.011194 BFGS: 744 09:43:40 -1203.988408 0.011109 BFGS: 745 09:43:40 -1203.988477 0.011025 BFGS: 746 09:43:41 -1203.988544 0.010940 BFGS: 747 09:43:41 -1203.988612 0.010856 BFGS: 748 09:43:41 -1203.988678 0.010772 BFGS: 749 09:43:41 -1203.988744 0.010688 BFGS: 750 09:43:42 -1203.988809 0.010605 BFGS: 751 09:43:42 -1203.988873 0.010521 BFGS: 752 09:43:42 -1203.988937 0.010438 BFGS: 753 09:43:42 -1203.989000 0.010356 BFGS: 754 09:43:42 -1203.989063 0.010273 BFGS: 755 09:43:43 -1203.989124 0.010191 BFGS: 756 09:43:43 -1203.989186 0.010109 BFGS: 757 09:43:43 -1203.989246 0.010027 BFGS: 758 09:43:43 -1203.989306 0.009945 BFGS: 759 09:43:44 -1203.989365 0.009864 BFGS: 760 09:43:44 -1203.989423 0.009783 BFGS: 761 09:43:44 -1203.989481 0.009702 BFGS: 762 09:43:44 -1203.989538 0.009621 BFGS: 763 09:43:44 -1203.989595 0.009540 BFGS: 764 09:43:45 -1203.989651 0.009460 BFGS: 765 09:43:45 -1203.989706 0.009380 BFGS: 766 09:43:45 -1203.989761 0.009300 BFGS: 767 09:43:45 -1203.989814 0.009220 BFGS: 768 09:43:46 -1203.989868 0.009141 BFGS: 769 09:43:46 -1203.989921 0.009062 BFGS: 770 09:43:46 -1203.989973 0.008983 BFGS: 771 09:43:46 -1203.990024 0.008904 BFGS: 772 09:43:46 -1203.990075 0.008825 BFGS: 773 09:43:47 -1203.990125 0.008747 BFGS: 774 09:43:47 -1203.990175 0.008669 BFGS: 775 09:43:47 -1203.990224 0.008590 BFGS: 776 09:43:47 -1203.990273 0.008513 BFGS: 777 09:43:47 -1203.990320 0.008435 BFGS: 778 09:43:48 -1203.990368 0.008357 BFGS: 779 09:43:48 -1203.990414 0.008280 BFGS: 780 09:43:48 -1203.990461 0.008203 BFGS: 781 09:43:48 -1203.990506 0.008126 BFGS: 782 09:43:49 -1203.990551 0.008049 BFGS: 783 09:43:49 -1203.990595 0.007973 BFGS: 784 09:43:49 -1203.990639 0.007896 BFGS: 785 09:43:49 -1203.990682 0.007820 BFGS: 786 09:43:49 -1203.990725 0.007744 BFGS: 787 09:43:50 -1203.990767 0.007668 BFGS: 788 09:43:50 -1203.990809 0.007592 BFGS: 789 09:43:50 -1203.990850 0.007517 BFGS: 790 09:43:50 -1203.990890 0.007441 BFGS: 791 09:43:50 -1203.990930 0.007366 BFGS: 792 09:43:51 -1203.990969 0.007291 BFGS: 793 09:43:51 -1203.991008 0.007216 BFGS: 794 09:43:51 -1203.991046 0.007141 BFGS: 795 09:43:52 -1203.991084 0.007067 BFGS: 796 09:43:52 -1203.991121 0.006992 BFGS: 797 09:43:52 -1203.991158 0.006918 BFGS: 798 09:43:52 -1203.991194 0.006844 BFGS: 799 09:43:52 -1203.991229 0.006769 BFGS: 800 09:43:53 -1203.991264 0.006695 BFGS: 801 09:43:53 -1203.991299 0.006622 BFGS: 802 09:43:53 -1203.991333 0.006548 BFGS: 803 09:43:54 -1203.991366 0.006474 BFGS: 804 09:43:54 -1203.991399 0.006401 BFGS: 805 09:43:54 -1203.991431 0.006327 BFGS: 806 09:43:54 -1203.991463 0.006254 BFGS: 807 09:43:55 -1203.991495 0.006181 BFGS: 808 09:43:55 -1203.991526 0.006108 BFGS: 809 09:43:55 -1203.991556 0.006035 BFGS: 810 09:43:56 -1203.991586 0.005962 BFGS: 811 09:43:56 -1203.991615 0.005889 BFGS: 812 09:43:56 -1203.991644 0.005817 BFGS: 813 09:43:57 -1203.991673 0.005744 BFGS: 814 09:43:57 -1203.991701 0.005672 BFGS: 815 09:43:57 -1203.991728 0.005599 BFGS: 816 09:43:58 -1203.991755 0.005527 BFGS: 817 09:43:58 -1203.991782 0.005455 BFGS: 818 09:43:58 -1203.991808 0.005382 BFGS: 819 09:43:58 -1203.991833 0.005310 BFGS: 820 09:43:59 -1203.991858 0.005238 BFGS: 821 09:43:59 -1203.991883 0.005166 BFGS: 822 09:43:59 -1203.991907 0.005094 BFGS: 823 09:43:59 -1203.991931 0.005022 BFGS: 824 09:44:00 -1203.991954 0.004950 BFGS: 825 09:44:00 -1203.991977 0.004878 BFGS: 826 09:44:00 -1203.991999 0.004806 BFGS: 827 09:44:00 -1203.992021 0.004735 BFGS: 828 09:44:00 -1203.992042 0.004663 BFGS: 829 09:44:01 -1203.992063 0.004591 BFGS: 830 09:44:01 -1203.992084 0.004519 BFGS: 831 09:44:01 -1203.992104 0.004447 BFGS: 832 09:44:01 -1203.992123 0.004375 BFGS: 833 09:44:01 -1203.992143 0.004303 BFGS: 834 09:44:02 -1203.992161 0.004231 BFGS: 835 09:44:02 -1203.992180 0.004159 BFGS: 836 09:44:02 -1203.992198 0.004087 BFGS: 837 09:44:02 -1203.992215 0.004015 BFGS: 838 09:44:03 -1203.992232 0.003943 BFGS: 839 09:44:03 -1203.992249 0.003871 BFGS: 840 09:44:03 -1203.992265 0.003799 BFGS: 841 09:44:03 -1203.992281 0.003726 BFGS: 842 09:44:03 -1203.992296 0.003654 BFGS: 843 09:44:04 -1203.992311 0.003581 BFGS: 844 09:44:04 -1203.992326 0.003508 BFGS: 845 09:44:04 -1203.992340 0.003436 BFGS: 846 09:44:04 -1203.992354 0.003363 BFGS: 847 09:44:05 -1203.992367 0.003289 BFGS: 848 09:44:05 -1203.992380 0.003216 BFGS: 849 09:44:05 -1203.992393 0.003142 BFGS: 850 09:44:05 -1203.992405 0.003069 BFGS: 851 09:44:05 -1203.992417 0.002995 BFGS: 852 09:44:06 -1203.992428 0.002920 BFGS: 853 09:44:06 -1203.992439 0.002846 BFGS: 854 09:44:06 -1203.992450 0.002771 BFGS: 855 09:44:06 -1203.992460 0.002696 BFGS: 856 09:44:07 -1203.992470 0.002620 BFGS: 857 09:44:07 -1203.992480 0.002545 BFGS: 858 09:44:07 -1203.992489 0.002469 BFGS: 859 09:44:07 -1203.992497 0.002392 BFGS: 860 09:44:08 -1203.992506 0.002315 BFGS: 861 09:44:08 -1203.992514 0.002237 BFGS: 862 09:44:08 -1203.992522 0.002159 BFGS: 863 09:44:08 -1203.992529 0.002081 BFGS: 864 09:44:08 -1203.992536 0.002002 BFGS: 865 09:44:09 -1203.992542 0.001922 BFGS: 866 09:44:09 -1203.992549 0.001841 BFGS: 867 09:44:09 -1203.992554 0.001760 BFGS: 868 09:44:09 -1203.992560 0.001678 BFGS: 869 09:44:10 -1203.992565 0.001594 BFGS: 870 09:44:10 -1203.992570 0.001510 BFGS: 871 09:44:10 -1203.992574 0.001425 BFGS: 872 09:44:10 -1203.992578 0.001334 BFGS: 873 09:44:10 -1203.992582 0.001206 BFGS: 874 09:44:10 -1203.992584 0.000994 BFGS: 875 09:44:11 -1203.992586 0.000796 BFGS: 876 09:44:11 -1203.992586 0.000693 BFGS: 877 09:44:11 -1203.992586 0.000501 BFGS: 878 09:44:11 -1203.992586 0.000159 BFGS: 879 09:44:11 -1203.992586 0.000134 BFGS: 880 09:44:11 -1203.992586 0.000110 BFGS: 881 09:44:12 -1203.992586 0.000164 BFGS: 882 09:44:12 -1203.992586 0.000188 BFGS: 883 09:44:12 -1203.992586 0.000127 BFGS: 884 09:44:12 -1203.992586 0.000041 BFGS: 885 09:44:12 -1203.992586 0.000008 BFGS: 886 09:44:12 -1203.992586 0.000012 BFGS: 887 09:44:12 -1203.992586 0.000010 BFGS: 888 09:44:12 -1203.992586 0.000005 BFGS: 889 09:44:12 -1203.992586 0.000003 BFGS: 890 09:44:12 -1203.992586 0.000002 BFGS: 891 09:44:12 -1203.992586 0.000001 BFGS: 892 09:44:13 -1203.992586 0.000000 BFGS: 893 09:44:13 -1203.992586 0.000000 BFGS: 894 09:44:13 -1203.992586 0.000000 BFGS: 895 09:44:13 -1203.992586 0.000000 Minimization converged after 895 steps. Maximum force component: 5.9388357835843675e-09 eV/Angstrom Maximum stress component: 4.4063479894288676e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 = [[0.10708245 0.89291755 0.15091616] [0.10708245 0.21416489 0.15091616] [0.78583511 0.89291755 0.15091616] [0.89291755 0.10708245 0.84908384] [0.21416489 0.10708245 0.84908384] [0.89291755 0.78583511 0.84908384] [0.77374911 0.22625089 0.4842495 ] [0.77374911 0.54749823 0.4842495 ] [0.45250177 0.22625089 0.4842495 ] [0.55958422 0.44041578 0.18241717] [0.88083156 0.44041578 0.18241717] [0.55958422 0.11916844 0.18241717] [0.44041578 0.55958422 0.81758283] [0.44041578 0.88083156 0.81758283] [0.11916844 0.55958422 0.81758283] [0.22625089 0.77374911 0.5157505 ] [0.54749823 0.77374911 0.5157505 ] [0.22625089 0.45250177 0.5157505 ] [0.14261314 0.85738686 0.10574997] [0.14261314 0.28522627 0.10574997] [0.71477373 0.85738686 0.10574997] [0.85738686 0.14261314 0.89425003] [0.28522627 0.14261314 0.89425003] [0.85738686 0.71477373 0.89425003] [0.8092798 0.1907202 0.43908331] [0.8092798 0.61855961 0.43908331] [0.38144039 0.1907202 0.43908331] [0.52405353 0.47594647 0.22758336] [0.95189294 0.47594647 0.22758336] [0.52405353 0.04810706 0.22758336] [0.47594647 0.52405353 0.77241664] [0.47594647 0.95189294 0.77241664] [0.04810706 0.52405353 0.77241664] [0.1907202 0.8092798 0.56091669] [0.61855961 0.8092798 0.56091669] [0.1907202 0.38144039 0.56091669] [0.7070417 0.13175947 0.15817324] [0.86824053 0.57528223 0.15817324] [0.42471777 0.2929583 0.15817324] [0.13175947 0.7070417 0.84182676] [0.57528223 0.86824053 0.84182676] [0.2929583 0.42471777 0.84182676] [0.37370837 0.4650928 0.49150657] [0.5349072 0.90861557 0.49150657] [0.09138443 0.62629163 0.49150657] [0.79842613 0.04037503 0.1751601 ] [0.2419489 0.20157387 0.1751601 ] [0.95962497 0.7580511 0.1751601 ] [0.04037503 0.79842613 0.8248399 ] [0.20157387 0.2419489 0.8248399 ] [0.7580511 0.95962497 0.8248399 ] [0.4650928 0.37370837 0.50849343] [0.90861557 0.5349072 0.50849343] [0.62629163 0.09138443 0.50849343] [0.2929583 0.86824053 0.84182676] [0.13175947 0.42471777 0.84182676] [0.57528223 0.7070417 0.84182676] [0.86824053 0.2929583 0.15817324] [0.42471777 0.13175947 0.15817324] [0.7070417 0.57528223 0.15817324] [0.95962497 0.20157387 0.1751601 ] [0.79842613 0.7580511 0.1751601 ] [0.2419489 0.04037503 0.1751601 ] [0.5349072 0.62629163 0.49150657] [0.09138443 0.4650928 0.49150657] [0.37370837 0.90861557 0.49150657] [0.62629163 0.5349072 0.50849343] [0.4650928 0.09138443 0.50849343] [0.90861557 0.37370837 0.50849343] [0.20157387 0.95962497 0.8248399 ] [0.7580511 0.79842613 0.8248399 ] [0.04037503 0.2419489 0.8248399 ] [0.61098789 0.06148319 0.11626995] [0.93851681 0.5495047 0.11626995] [0.4504953 0.38901211 0.11626995] [0.06148319 0.61098789 0.88373005] [0.5495047 0.93851681 0.88373005] [0.38901211 0.4504953 0.88373005] [0.27765456 0.39481652 0.44960329] [0.60518348 0.88283804 0.44960329] [0.11716196 0.72234544 0.44960329] [0.72814985 0.94432122 0.21706338] [0.21617137 0.27185015 0.21706338] [0.05567878 0.78382863 0.21706338] [0.94432122 0.72814985 0.78293662] [0.27185015 0.21617137 0.78293662] [0.78382863 0.05567878 0.78293662] [0.39481652 0.27765456 0.55039671] [0.88283804 0.60518348 0.55039671] [0.72234544 0.11716196 0.55039671] [0.38901211 0.93851681 0.88373005] [0.06148319 0.4504953 0.88373005] [0.5495047 0.61098789 0.88373005] [0.93851681 0.38901211 0.11626995] [0.4504953 0.06148319 0.11626995] [0.61098789 0.5495047 0.11626995] [0.05567878 0.27185015 0.21706338] [0.72814985 0.78382863 0.21706338] [0.21617137 0.94432122 0.21706338] [0.60518348 0.72234544 0.44960329] [0.11716196 0.39481652 0.44960329] [0.27765456 0.88283804 0.44960329] [0.72234544 0.60518348 0.55039671] [0.39481652 0.11716196 0.55039671] [0.88283804 0.27765456 0.55039671] [0.27185015 0.05567878 0.78293662] [0.78382863 0.72814985 0.78293662] [0.94432122 0.21617137 0.78293662] [0.62976117 0.68355009 0.08675291] [0.31644991 0.94621109 0.08675291] [0.05378891 0.37023883 0.08675291] [0.68355009 0.62976117 0.91324709] [0.94621109 0.31644991 0.91324709] [0.37023883 0.05378891 0.91324709] [0.29642784 0.01688342 0.42008624] [0.98311658 0.27954442 0.42008624] [0.72045558 0.70357216 0.42008624] [0.35021675 0.96309451 0.24658043] [0.61287775 0.64978325 0.24658043] [0.03690549 0.38712225 0.24658043] [0.96309451 0.35021675 0.75341957] [0.64978325 0.61287775 0.75341957] [0.38712225 0.03690549 0.75341957] [0.01688342 0.29642784 0.57991376] [0.27954442 0.98311658 0.57991376] [0.70357216 0.72045558 0.57991376] [0.37023883 0.31644991 0.91324709] [0.68355009 0.05378891 0.91324709] [0.94621109 0.62976117 0.91324709] [0.31644991 0.37023883 0.08675291] [0.05378891 0.68355009 0.08675291] [0.62976117 0.94621109 0.08675291] [0.03690549 0.64978325 0.24658043] [0.35021675 0.38712225 0.24658043] [0.61287775 0.96309451 0.24658043] [0.98311658 0.70357216 0.42008624] [0.72045558 0.01688342 0.42008624] [0.29642784 0.27954442 0.42008624] [0.70357216 0.98311658 0.57991376] [0.01688342 0.72045558 0.57991376] [0.27954442 0.29642784 0.57991376] [0.64978325 0.03690549 0.75341957] [0.38712225 0.35021675 0.75341957] [0.96309451 0.61287775 0.75341957] [0.49696652 0.83150988 0.05387751] [0.16849012 0.66545664 0.05387751] [0.33454336 0.50303348 0.05387751] [0.83150988 0.49696652 0.94612249] [0.66545664 0.16849012 0.94612249] [0.50303348 0.33454336 0.94612249] [0.16363319 0.16484321 0.38721084] [0.83515679 0.99878998 0.38721084] [0.00121002 0.83636681 0.38721084] [0.49817655 0.83029986 0.27945583] [0.33212331 0.50182345 0.27945583] [0.16970014 0.66787669 0.27945583] [0.83029986 0.49817655 0.72054417] [0.50182345 0.33212331 0.72054417] [0.66787669 0.16970014 0.72054417] [0.16484321 0.16363319 0.61278916] [0.99878998 0.83515679 0.61278916] [0.83636681 0.00121002 0.61278916] [0.50303348 0.16849012 0.94612249] [0.83150988 0.33454336 0.94612249] [0.66545664 0.49696652 0.94612249] [0.16849012 0.50303348 0.05387751] [0.33454336 0.83150988 0.05387751] [0.49696652 0.66545664 0.05387751] [0.16970014 0.50182345 0.27945583] [0.49817655 0.66787669 0.27945583] [0.33212331 0.83029986 0.27945583] [0.83515679 0.83636681 0.38721084] [0.00121002 0.16484321 0.38721084] [0.16363319 0.99878998 0.38721084] [0.83636681 0.83515679 0.61278916] [0.16484321 0.00121002 0.61278916] [0.99878998 0.16363319 0.61278916] [0.50182345 0.16970014 0.72054417] [0.66787669 0.49817655 0.72054417] [0.83029986 0.33212331 0.72054417]] cellpar = Cell([[9.677995665288012, -1.2739176281491189e-17, 1.615062964621631e-36], [-4.838997832644006, 8.381390103854814, 3.139164354929727e-36], [3.0495673347293712e-37, 7.131143902935757e-36, 31.424233205103352]]) forces = [[ 2.94029607e-09 -1.69758073e-09 2.95972629e-11] [-1.94958252e-25 3.39516146e-09 2.95972629e-11] [-2.94029607e-09 -1.69758073e-09 2.95972629e-11] [-2.94029607e-09 1.69758073e-09 -2.95972629e-11] [ 2.94029607e-09 1.69758073e-09 -2.95972629e-11] [ 3.58378234e-25 -3.39516146e-09 -2.95972629e-11] [ 2.94029607e-09 -1.69758073e-09 2.95972629e-11] [-3.58378234e-25 3.39516146e-09 2.95972629e-11] [-2.94029607e-09 -1.69758073e-09 2.95972629e-11] [-2.94029607e-09 1.69758073e-09 -2.95972629e-11] [ 2.94029607e-09 1.69758073e-09 -2.95972629e-11] [-5.52120722e-26 -3.39516146e-09 -2.95972629e-11] [ 2.94029607e-09 -1.69758073e-09 2.95972629e-11] [-6.08548559e-25 3.39516146e-09 2.95972629e-11] [-2.94029607e-09 -1.69758073e-09 2.95972629e-11] [-2.94029607e-09 1.69758073e-09 -2.95972629e-11] [ 2.94029607e-09 1.69758073e-09 -2.95972629e-11] [-5.52120722e-26 -3.39516146e-09 -2.95972629e-11] [-1.90147125e-09 1.09781494e-09 3.21753476e-09] [ 4.66601073e-25 -2.19562988e-09 3.21753476e-09] [ 1.90147125e-09 1.09781494e-09 3.21753476e-09] [ 1.90147125e-09 -1.09781494e-09 -3.21753476e-09] [-1.90147125e-09 -1.09781494e-09 -3.21753476e-09] [-3.03181091e-25 2.19562988e-09 -3.21753476e-09] [-1.90147125e-09 1.09781494e-09 3.21753476e-09] [ 7.60146569e-25 -2.19562988e-09 3.21753476e-09] [ 1.90147125e-09 1.09781494e-09 3.21753476e-09] [ 1.90147125e-09 -1.09781494e-09 -3.21753476e-09] [-1.90147125e-09 -1.09781494e-09 -3.21753476e-09] [-5.09976244e-25 2.19562988e-09 -3.21753476e-09] [-1.90147125e-09 1.09781494e-09 3.21753476e-09] [ 9.63859378e-26 -2.19562988e-09 3.21753476e-09] [ 1.90147125e-09 1.09781494e-09 3.21753476e-09] [ 1.90147125e-09 -1.09781494e-09 -3.21753476e-09] [-1.90147125e-09 -1.09781494e-09 -3.21753476e-09] [-3.46556262e-25 2.19562988e-09 -3.21753476e-09] [-3.27936069e-09 2.39456525e-09 2.05362244e-09] [-4.34073998e-10 -4.03729229e-09 2.05362244e-09] [ 3.71343469e-09 1.64272704e-09 2.05362244e-09] [ 3.71343469e-09 -1.64272704e-09 -2.05362244e-09] [-3.27936069e-09 -2.39456525e-09 -2.05362244e-09] [-4.34073998e-10 4.03729229e-09 -2.05362244e-09] [-3.27936069e-09 2.39456525e-09 2.05362244e-09] [-4.34073998e-10 -4.03729229e-09 2.05362244e-09] [ 3.71343469e-09 1.64272704e-09 2.05362244e-09] [ 3.71343469e-09 -1.64272704e-09 -2.05362244e-09] [-3.27936069e-09 -2.39456525e-09 -2.05362244e-09] [-4.34073998e-10 4.03729229e-09 -2.05362244e-09] [-3.27936069e-09 2.39456525e-09 2.05362244e-09] [-4.34073998e-10 -4.03729229e-09 2.05362244e-09] [ 3.71343469e-09 1.64272704e-09 2.05362244e-09] [ 3.71343469e-09 -1.64272704e-09 -2.05362244e-09] [-3.27936069e-09 -2.39456525e-09 -2.05362244e-09] [-4.34073998e-10 4.03729229e-09 -2.05362244e-09] [ 3.27936069e-09 -2.39456525e-09 -2.05362244e-09] [ 4.34073998e-10 4.03729229e-09 -2.05362244e-09] [-3.71343469e-09 -1.64272704e-09 -2.05362244e-09] [-3.71343469e-09 1.64272704e-09 2.05362244e-09] [ 3.27936069e-09 2.39456525e-09 2.05362244e-09] [ 4.34073998e-10 -4.03729229e-09 2.05362244e-09] [ 3.27936069e-09 -2.39456525e-09 -2.05362244e-09] [ 4.34073998e-10 4.03729229e-09 -2.05362244e-09] [-3.71343469e-09 -1.64272704e-09 -2.05362244e-09] [-3.71343469e-09 1.64272704e-09 2.05362244e-09] [ 3.27936069e-09 2.39456525e-09 2.05362244e-09] [ 4.34073998e-10 -4.03729229e-09 2.05362244e-09] [ 3.27936069e-09 -2.39456525e-09 -2.05362244e-09] [ 4.34073998e-10 4.03729229e-09 -2.05362244e-09] [-3.71343469e-09 -1.64272704e-09 -2.05362244e-09] [-3.71343469e-09 1.64272704e-09 2.05362244e-09] [ 3.27936069e-09 2.39456525e-09 2.05362244e-09] [ 4.34073998e-10 -4.03729229e-09 2.05362244e-09] [-4.61027315e-09 -3.89244424e-09 -3.98556531e-09] [ 5.67609217e-09 -2.04639154e-09 -3.98556531e-09] [-1.06581902e-09 5.93883578e-09 -3.98556531e-09] [-1.06581902e-09 -5.93883578e-09 3.98556531e-09] [-4.61027315e-09 3.89244424e-09 3.98556531e-09] [ 5.67609217e-09 2.04639154e-09 3.98556531e-09] [-4.61027315e-09 -3.89244424e-09 -3.98556531e-09] [ 5.67609217e-09 -2.04639154e-09 -3.98556531e-09] [-1.06581902e-09 5.93883578e-09 -3.98556531e-09] [-1.06581902e-09 -5.93883578e-09 3.98556531e-09] [-4.61027315e-09 3.89244424e-09 3.98556531e-09] [ 5.67609217e-09 2.04639154e-09 3.98556531e-09] [-4.61027315e-09 -3.89244424e-09 -3.98556531e-09] [ 5.67609217e-09 -2.04639154e-09 -3.98556531e-09] [-1.06581902e-09 5.93883578e-09 -3.98556531e-09] [-1.06581902e-09 -5.93883578e-09 3.98556531e-09] [-4.61027315e-09 3.89244424e-09 3.98556531e-09] [ 5.67609217e-09 2.04639154e-09 3.98556531e-09] [ 4.61027315e-09 3.89244424e-09 3.98556531e-09] [-5.67609217e-09 2.04639154e-09 3.98556531e-09] [ 1.06581902e-09 -5.93883578e-09 3.98556531e-09] [ 1.06581902e-09 5.93883578e-09 -3.98556531e-09] [ 4.61027315e-09 -3.89244424e-09 -3.98556531e-09] [-5.67609217e-09 -2.04639154e-09 -3.98556531e-09] [ 4.61027315e-09 3.89244424e-09 3.98556531e-09] [-5.67609217e-09 2.04639154e-09 3.98556531e-09] [ 1.06581902e-09 -5.93883578e-09 3.98556531e-09] [ 1.06581902e-09 5.93883578e-09 -3.98556531e-09] [ 4.61027315e-09 -3.89244424e-09 -3.98556531e-09] [-5.67609217e-09 -2.04639154e-09 -3.98556531e-09] [ 4.61027315e-09 3.89244424e-09 3.98556531e-09] [-5.67609217e-09 2.04639154e-09 3.98556531e-09] [ 1.06581902e-09 -5.93883578e-09 3.98556531e-09] [ 1.06581902e-09 5.93883578e-09 -3.98556531e-09] [ 4.61027315e-09 -3.89244424e-09 -3.98556531e-09] [-5.67609217e-09 -2.04639154e-09 -3.98556531e-09] [ 3.11813812e-09 -3.27508408e-09 6.94628454e-10] [ 1.27723695e-09 4.33792886e-09 6.94628454e-10] [-4.39537507e-09 -1.06284478e-09 6.94628454e-10] [-4.39537507e-09 1.06284478e-09 -6.94628454e-10] [ 3.11813812e-09 3.27508408e-09 -6.94628454e-10] [ 1.27723695e-09 -4.33792886e-09 -6.94628454e-10] [ 3.11813812e-09 -3.27508408e-09 6.94628454e-10] [ 1.27723695e-09 4.33792886e-09 6.94628454e-10] [-4.39537507e-09 -1.06284478e-09 6.94628454e-10] [-4.39537507e-09 1.06284478e-09 -6.94628454e-10] [ 3.11813812e-09 3.27508408e-09 -6.94628454e-10] [ 1.27723695e-09 -4.33792886e-09 -6.94628454e-10] [ 3.11813812e-09 -3.27508408e-09 6.94628454e-10] [ 1.27723695e-09 4.33792886e-09 6.94628454e-10] [-4.39537507e-09 -1.06284478e-09 6.94628454e-10] [-4.39537507e-09 1.06284478e-09 -6.94628454e-10] [ 3.11813812e-09 3.27508408e-09 -6.94628454e-10] [ 1.27723695e-09 -4.33792886e-09 -6.94628454e-10] [-3.11813812e-09 3.27508408e-09 -6.94628454e-10] [-1.27723695e-09 -4.33792886e-09 -6.94628454e-10] [ 4.39537507e-09 1.06284478e-09 -6.94628454e-10] [ 4.39537507e-09 -1.06284478e-09 6.94628454e-10] [-3.11813812e-09 -3.27508408e-09 6.94628454e-10] [-1.27723695e-09 4.33792886e-09 6.94628454e-10] [-3.11813812e-09 3.27508408e-09 -6.94628454e-10] [-1.27723695e-09 -4.33792886e-09 -6.94628454e-10] [ 4.39537507e-09 1.06284478e-09 -6.94628454e-10] [ 4.39537507e-09 -1.06284478e-09 6.94628454e-10] [-3.11813812e-09 -3.27508408e-09 6.94628454e-10] [-1.27723695e-09 4.33792886e-09 6.94628454e-10] [-3.11813812e-09 3.27508408e-09 -6.94628454e-10] [-1.27723695e-09 -4.33792886e-09 -6.94628454e-10] [ 4.39537507e-09 1.06284478e-09 -6.94628454e-10] [ 4.39537507e-09 -1.06284478e-09 6.94628454e-10] [-3.11813812e-09 -3.27508408e-09 6.94628454e-10] [-1.27723695e-09 4.33792886e-09 6.94628454e-10] [-2.15942121e-09 -5.73415844e-10 -6.20892804e-10] [ 1.57630329e-09 -1.58340571e-09 -6.20892804e-10] [ 5.83117919e-10 2.15682155e-09 -6.20892804e-10] [ 5.83117919e-10 -2.15682155e-09 6.20892804e-10] [-2.15942121e-09 5.73415844e-10 6.20892804e-10] [ 1.57630329e-09 1.58340571e-09 6.20892804e-10] [-2.15942121e-09 -5.73415844e-10 -6.20892804e-10] [ 1.57630329e-09 -1.58340571e-09 -6.20892804e-10] [ 5.83117919e-10 2.15682155e-09 -6.20892804e-10] [ 5.83117919e-10 -2.15682155e-09 6.20892804e-10] [-2.15942121e-09 5.73415844e-10 6.20892804e-10] [ 1.57630329e-09 1.58340571e-09 6.20892804e-10] [-2.15942121e-09 -5.73415844e-10 -6.20892804e-10] [ 1.57630329e-09 -1.58340571e-09 -6.20892804e-10] [ 5.83117919e-10 2.15682155e-09 -6.20892804e-10] [ 5.83117919e-10 -2.15682155e-09 6.20892804e-10] [-2.15942121e-09 5.73415844e-10 6.20892804e-10] [ 1.57630329e-09 1.58340571e-09 6.20892804e-10] [ 2.15942121e-09 5.73415844e-10 6.20892804e-10] [-1.57630329e-09 1.58340571e-09 6.20892804e-10] [-5.83117919e-10 -2.15682155e-09 6.20892804e-10] [-5.83117919e-10 2.15682155e-09 -6.20892804e-10] [ 2.15942121e-09 -5.73415844e-10 -6.20892804e-10] [-1.57630329e-09 -1.58340571e-09 -6.20892804e-10] [ 2.15942121e-09 5.73415844e-10 6.20892804e-10] [-1.57630329e-09 1.58340571e-09 6.20892804e-10] [-5.83117919e-10 -2.15682155e-09 6.20892804e-10] [-5.83117919e-10 2.15682155e-09 -6.20892804e-10] [ 2.15942121e-09 -5.73415844e-10 -6.20892804e-10] [-1.57630329e-09 -1.58340571e-09 -6.20892804e-10] [ 2.15942121e-09 5.73415844e-10 6.20892804e-10] [-1.57630329e-09 1.58340571e-09 6.20892804e-10] [-5.83117919e-10 -2.15682155e-09 6.20892804e-10] [-5.83117919e-10 2.15682155e-09 -6.20892804e-10] [ 2.15942121e-09 -5.73415844e-10 -6.20892804e-10] [-1.57630329e-09 -1.58340571e-09 -6.20892804e-10]] stress = [-2.80126261e-11 -2.80126261e-11 -4.40634799e-11 8.50747578e-48 1.18247266e-48 -7.59322857e-27] energy per atom = -6.688847699862594 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0