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: Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_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 16:03:35 -1071.090500 36.5956 BFGS: 1 16:03:35 -1107.156439 12.9455 BFGS: 2 16:03:35 -1124.917423 13.4624 BFGS: 3 16:03:35 -1134.392304 17.3544 BFGS: 4 16:03:36 -1151.035520 13.0132 BFGS: 5 16:03:36 -1166.395597 3.7694 BFGS: 6 16:03:37 -1171.316026 6.3107 BFGS: 7 16:03:38 -1178.287279 6.9190 BFGS: 8 16:03:38 -1183.738486 3.9094 BFGS: 9 16:03:39 -1187.640632 2.0788 BFGS: 10 16:03:40 -1190.489009 1.7769 BFGS: 11 16:03:41 -1192.753700 1.4862 BFGS: 12 16:03:41 -1194.621470 0.9826 BFGS: 13 16:03:41 -1196.008072 0.8892 BFGS: 14 16:03:42 -1196.958837 0.7963 BFGS: 15 16:03:42 -1197.522380 0.6105 BFGS: 16 16:03:42 -1197.818700 0.5603 BFGS: 17 16:03:42 -1197.987442 0.5509 BFGS: 18 16:03:43 -1198.231658 0.5604 BFGS: 19 16:03:43 -1198.445935 0.7182 BFGS: 20 16:03:44 -1198.594084 0.6677 BFGS: 21 16:03:44 -1198.668124 0.6339 BFGS: 22 16:03:44 -1198.716396 0.6272 BFGS: 23 16:03:44 -1198.752086 0.6125 BFGS: 24 16:03:45 -1198.793654 0.5967 BFGS: 25 16:03:45 -1198.836045 0.5845 BFGS: 26 16:03:45 -1198.880612 0.5747 BFGS: 27 16:03:46 -1198.927181 0.5996 BFGS: 28 16:03:46 -1198.975375 0.6211 BFGS: 29 16:03:46 -1199.024855 0.6439 BFGS: 30 16:03:47 -1199.075347 0.6702 BFGS: 31 16:03:47 -1199.126633 0.6914 BFGS: 32 16:03:47 -1199.178537 0.7085 BFGS: 33 16:03:47 -1199.230918 0.7222 BFGS: 34 16:03:48 -1199.283659 0.7332 BFGS: 35 16:03:48 -1199.336662 0.7418 BFGS: 36 16:03:48 -1199.389846 0.7486 BFGS: 37 16:03:49 -1199.443140 0.7537 BFGS: 38 16:03:49 -1199.496486 0.7575 BFGS: 39 16:03:50 -1199.549834 0.7600 BFGS: 40 16:03:51 -1199.603139 0.7616 BFGS: 41 16:03:51 -1199.656365 0.7622 BFGS: 42 16:03:52 -1199.709480 0.7621 BFGS: 43 16:03:52 -1199.762455 0.7614 BFGS: 44 16:03:52 -1199.815265 0.7600 BFGS: 45 16:03:52 -1199.867890 0.7582 BFGS: 46 16:03:53 -1199.920311 0.7559 BFGS: 47 16:03:53 -1199.972511 0.7533 BFGS: 48 16:03:54 -1200.024475 0.7503 BFGS: 49 16:03:54 -1200.076190 0.7469 BFGS: 50 16:03:55 -1200.127644 0.7434 BFGS: 51 16:03:56 -1200.178826 0.7396 BFGS: 52 16:03:56 -1200.229728 0.7355 BFGS: 53 16:03:57 -1200.280340 0.7313 BFGS: 54 16:03:58 -1200.330653 0.7269 BFGS: 55 16:03:58 -1200.380661 0.7224 BFGS: 56 16:03:59 -1200.430357 0.7177 BFGS: 57 16:03:59 -1200.479735 0.7129 BFGS: 58 16:03:59 -1200.528787 0.7080 BFGS: 59 16:04:00 -1200.577510 0.7030 BFGS: 60 16:04:00 -1200.625897 0.6979 BFGS: 61 16:04:01 -1200.673944 0.6927 BFGS: 62 16:04:02 -1200.721647 0.6875 BFGS: 63 16:04:02 -1200.769000 0.6822 BFGS: 64 16:04:03 -1200.816001 0.6768 BFGS: 65 16:04:04 -1200.862645 0.6714 BFGS: 66 16:04:04 -1200.908928 0.6659 BFGS: 67 16:04:05 -1200.954848 0.6603 BFGS: 68 16:04:06 -1201.000401 0.6548 BFGS: 69 16:04:06 -1201.045584 0.6491 BFGS: 70 16:04:07 -1201.090395 0.6435 BFGS: 71 16:04:07 -1201.134830 0.6378 BFGS: 72 16:04:08 -1201.178888 0.6321 BFGS: 73 16:04:08 -1201.222565 0.6264 BFGS: 74 16:04:09 -1201.265860 0.6206 BFGS: 75 16:04:10 -1201.308771 0.6149 BFGS: 76 16:04:11 -1201.351296 0.6091 BFGS: 77 16:04:11 -1201.393432 0.6033 BFGS: 78 16:04:12 -1201.435180 0.5974 BFGS: 79 16:04:13 -1201.476536 0.5916 BFGS: 80 16:04:14 -1201.517500 0.5858 BFGS: 81 16:04:15 -1201.558070 0.5799 BFGS: 82 16:04:15 -1201.598246 0.5740 BFGS: 83 16:04:16 -1201.638026 0.5682 BFGS: 84 16:04:17 -1201.677409 0.5623 BFGS: 85 16:04:18 -1201.716395 0.5564 BFGS: 86 16:04:18 -1201.754982 0.5506 BFGS: 87 16:04:19 -1201.793171 0.5447 BFGS: 88 16:04:20 -1201.830961 0.5388 BFGS: 89 16:04:21 -1201.868350 0.5329 BFGS: 90 16:04:21 -1201.905340 0.5271 BFGS: 91 16:04:22 -1201.941929 0.5212 BFGS: 92 16:04:23 -1201.978118 0.5153 BFGS: 93 16:04:23 -1202.013905 0.5095 BFGS: 94 16:04:24 -1202.049292 0.5036 BFGS: 95 16:04:25 -1202.084279 0.4978 BFGS: 96 16:04:26 -1202.118864 0.4920 BFGS: 97 16:04:27 -1202.153049 0.4861 BFGS: 98 16:04:28 -1202.186834 0.4803 BFGS: 99 16:04:29 -1202.220219 0.4745 BFGS: 100 16:04:30 -1202.253204 0.4687 BFGS: 101 16:04:31 -1202.285789 0.4629 BFGS: 102 16:04:31 -1202.317976 0.4571 BFGS: 103 16:04:32 -1202.349764 0.4513 BFGS: 104 16:04:32 -1202.381154 0.4456 BFGS: 105 16:04:33 -1202.412147 0.4398 BFGS: 106 16:04:34 -1202.442743 0.4341 BFGS: 107 16:04:34 -1202.472943 0.4284 BFGS: 108 16:04:35 -1202.502747 0.4226 BFGS: 109 16:04:35 -1202.532157 0.4169 BFGS: 110 16:04:36 -1202.561173 0.4113 BFGS: 111 16:04:37 -1202.589796 0.4056 BFGS: 112 16:04:38 -1202.618026 0.3999 BFGS: 113 16:04:38 -1202.645864 0.3943 BFGS: 114 16:04:39 -1202.673312 0.3887 BFGS: 115 16:04:40 -1202.700371 0.3831 BFGS: 116 16:04:40 -1202.727040 0.3775 BFGS: 117 16:04:41 -1202.753321 0.3719 BFGS: 118 16:04:42 -1202.779216 0.3663 BFGS: 119 16:04:42 -1202.804725 0.3608 BFGS: 120 16:04:43 -1202.829848 0.3553 BFGS: 121 16:04:44 -1202.854588 0.3498 BFGS: 122 16:04:44 -1202.878945 0.3443 BFGS: 123 16:04:45 -1202.902921 0.3388 BFGS: 124 16:04:46 -1202.926515 0.3333 BFGS: 125 16:04:46 -1202.949730 0.3279 BFGS: 126 16:04:47 -1202.972567 0.3225 BFGS: 127 16:04:47 -1202.995026 0.3171 BFGS: 128 16:04:48 -1203.017110 0.3117 BFGS: 129 16:04:48 -1203.038818 0.3063 BFGS: 130 16:04:49 -1203.060152 0.3009 BFGS: 131 16:04:50 -1203.081113 0.2956 BFGS: 132 16:04:50 -1203.101703 0.2903 BFGS: 133 16:04:51 -1203.121923 0.2850 BFGS: 134 16:04:52 -1203.141774 0.2797 BFGS: 135 16:04:52 -1203.161256 0.2745 BFGS: 136 16:04:53 -1203.180373 0.2692 BFGS: 137 16:04:53 -1203.199123 0.2640 BFGS: 138 16:04:54 -1203.217510 0.2588 BFGS: 139 16:04:55 -1203.235533 0.2536 BFGS: 140 16:04:55 -1203.253195 0.2484 BFGS: 141 16:04:56 -1203.270496 0.2433 BFGS: 142 16:04:57 -1203.287438 0.2382 BFGS: 143 16:04:57 -1203.304022 0.2331 BFGS: 144 16:04:58 -1203.320250 0.2280 BFGS: 145 16:04:59 -1203.336122 0.2229 BFGS: 146 16:05:00 -1203.351639 0.2179 BFGS: 147 16:05:00 -1203.366804 0.2128 BFGS: 148 16:05:01 -1203.381618 0.2078 BFGS: 149 16:05:02 -1203.396081 0.2028 BFGS: 150 16:05:02 -1203.410195 0.1979 BFGS: 151 16:05:03 -1203.423962 0.1929 BFGS: 152 16:05:04 -1203.437382 0.1880 BFGS: 153 16:05:04 -1203.450457 0.1831 BFGS: 154 16:05:05 -1203.463188 0.1782 BFGS: 155 16:05:06 -1203.475576 0.1733 BFGS: 156 16:05:06 -1203.487624 0.1685 BFGS: 157 16:05:07 -1203.499331 0.1636 BFGS: 158 16:05:08 -1203.510700 0.1588 BFGS: 159 16:05:08 -1203.521731 0.1540 BFGS: 160 16:05:09 -1203.532427 0.1492 BFGS: 161 16:05:09 -1203.542787 0.1445 BFGS: 162 16:05:10 -1203.552815 0.1398 BFGS: 163 16:05:11 -1203.562510 0.1350 BFGS: 164 16:05:11 -1203.571874 0.1304 BFGS: 165 16:05:12 -1203.580909 0.1257 BFGS: 166 16:05:12 -1203.589615 0.1210 BFGS: 167 16:05:13 -1203.597995 0.1164 BFGS: 168 16:05:14 -1203.606049 0.1118 BFGS: 169 16:05:14 -1203.613779 0.1072 BFGS: 170 16:05:15 -1203.621186 0.1026 BFGS: 171 16:05:16 -1203.628271 0.0981 BFGS: 172 16:05:16 -1203.635036 0.0935 BFGS: 173 16:05:17 -1203.641482 0.0890 BFGS: 174 16:05:17 -1203.647610 0.0845 BFGS: 175 16:05:18 -1203.653422 0.0800 BFGS: 176 16:05:19 -1203.658918 0.0756 BFGS: 177 16:05:19 -1203.664101 0.0711 BFGS: 178 16:05:20 -1203.668971 0.0667 BFGS: 179 16:05:21 -1203.673529 0.0623 BFGS: 180 16:05:21 -1203.677778 0.0579 BFGS: 181 16:05:22 -1203.681718 0.0536 BFGS: 182 16:05:22 -1203.685351 0.0492 BFGS: 183 16:05:23 -1203.688678 0.0449 BFGS: 184 16:05:23 -1203.691701 0.0406 BFGS: 185 16:05:24 -1203.694420 0.0363 BFGS: 186 16:05:25 -1203.696837 0.0321 BFGS: 187 16:05:25 -1203.698953 0.0278 BFGS: 188 16:05:26 -1203.700771 0.0236 BFGS: 189 16:05:26 -1203.702291 0.0216 BFGS: 190 16:05:27 -1203.703514 0.0223 BFGS: 191 16:05:28 -1203.704443 0.0231 BFGS: 192 16:05:28 -1203.705080 0.0238 BFGS: 193 16:05:29 -1203.705428 0.0246 BFGS: 194 16:05:29 -1203.705506 0.0253 BFGS: 195 16:05:30 -1203.705517 0.0254 BFGS: 196 16:05:31 -1203.705713 0.0278 BFGS: 197 16:05:31 -1203.706023 0.0308 BFGS: 198 16:05:32 -1203.706740 0.0410 BFGS: 199 16:05:33 -1203.707521 0.0553 BFGS: 200 16:05:33 -1203.708382 0.0659 BFGS: 201 16:05:34 -1203.709303 0.0741 BFGS: 202 16:05:35 -1203.710269 0.0806 BFGS: 203 16:05:35 -1203.711267 0.0858 BFGS: 204 16:05:35 -1203.712290 0.0901 BFGS: 205 16:05:36 -1203.713333 0.0937 BFGS: 206 16:05:37 -1203.714390 0.0967 BFGS: 207 16:05:37 -1203.715460 0.0993 BFGS: 208 16:05:38 -1203.716539 0.1015 BFGS: 209 16:05:39 -1203.717626 0.1033 BFGS: 210 16:05:39 -1203.718720 0.1050 BFGS: 211 16:05:40 -1203.719819 0.1064 BFGS: 212 16:05:41 -1203.720923 0.1076 BFGS: 213 16:05:41 -1203.722030 0.1086 BFGS: 214 16:05:42 -1203.723141 0.1096 BFGS: 215 16:05:42 -1203.724254 0.1104 BFGS: 216 16:05:43 -1203.725369 0.1111 BFGS: 217 16:05:43 -1203.726486 0.1117 BFGS: 218 16:05:44 -1203.727604 0.1122 BFGS: 219 16:05:45 -1203.728723 0.1127 BFGS: 220 16:05:45 -1203.729843 0.1130 BFGS: 221 16:05:46 -1203.730964 0.1134 BFGS: 222 16:05:46 -1203.732085 0.1137 BFGS: 223 16:05:47 -1203.733206 0.1139 BFGS: 224 16:05:47 -1203.734327 0.1141 BFGS: 225 16:05:48 -1203.735448 0.1143 BFGS: 226 16:05:48 -1203.736569 0.1144 BFGS: 227 16:05:49 -1203.737689 0.1145 BFGS: 228 16:05:49 -1203.738809 0.1146 BFGS: 229 16:05:50 -1203.739928 0.1147 BFGS: 230 16:05:51 -1203.741047 0.1147 BFGS: 231 16:05:51 -1203.742164 0.1147 BFGS: 232 16:05:52 -1203.743281 0.1147 BFGS: 233 16:05:52 -1203.744396 0.1146 BFGS: 234 16:05:53 -1203.745511 0.1146 BFGS: 235 16:05:53 -1203.746624 0.1145 BFGS: 236 16:05:54 -1203.747736 0.1144 BFGS: 237 16:05:54 -1203.748847 0.1144 BFGS: 238 16:05:55 -1203.749957 0.1142 BFGS: 239 16:05:56 -1203.751064 0.1141 BFGS: 240 16:05:56 -1203.752171 0.1140 BFGS: 241 16:05:57 -1203.753275 0.1139 BFGS: 242 16:05:58 -1203.754378 0.1137 BFGS: 243 16:05:58 -1203.755480 0.1135 BFGS: 244 16:05:59 -1203.756579 0.1134 BFGS: 245 16:06:00 -1203.757677 0.1132 BFGS: 246 16:06:01 -1203.758772 0.1130 BFGS: 247 16:06:01 -1203.759866 0.1128 BFGS: 248 16:06:02 -1203.760958 0.1126 BFGS: 249 16:06:03 -1203.762047 0.1124 BFGS: 250 16:06:03 -1203.763135 0.1122 BFGS: 251 16:06:04 -1203.764220 0.1120 BFGS: 252 16:06:04 -1203.765303 0.1117 BFGS: 253 16:06:05 -1203.766383 0.1115 BFGS: 254 16:06:06 -1203.767462 0.1113 BFGS: 255 16:06:06 -1203.768538 0.1110 BFGS: 256 16:06:07 -1203.769611 0.1108 BFGS: 257 16:06:08 -1203.770682 0.1105 BFGS: 258 16:06:08 -1203.771751 0.1102 BFGS: 259 16:06:09 -1203.772817 0.1100 BFGS: 260 16:06:09 -1203.773880 0.1097 BFGS: 261 16:06:10 -1203.774941 0.1094 BFGS: 262 16:06:11 -1203.775999 0.1092 BFGS: 263 16:06:11 -1203.777054 0.1089 BFGS: 264 16:06:12 -1203.778107 0.1086 BFGS: 265 16:06:12 -1203.779156 0.1083 BFGS: 266 16:06:13 -1203.780203 0.1080 BFGS: 267 16:06:13 -1203.781247 0.1077 BFGS: 268 16:06:14 -1203.782289 0.1074 BFGS: 269 16:06:15 -1203.783327 0.1071 BFGS: 270 16:06:15 -1203.784362 0.1068 BFGS: 271 16:06:16 -1203.785395 0.1065 BFGS: 272 16:06:16 -1203.786424 0.1062 BFGS: 273 16:06:17 -1203.787450 0.1059 BFGS: 274 16:06:18 -1203.788474 0.1056 BFGS: 275 16:06:19 -1203.789494 0.1053 BFGS: 276 16:06:19 -1203.790511 0.1050 BFGS: 277 16:06:20 -1203.791525 0.1047 BFGS: 278 16:06:20 -1203.792536 0.1043 BFGS: 279 16:06:21 -1203.793543 0.1040 BFGS: 280 16:06:22 -1203.794548 0.1037 BFGS: 281 16:06:23 -1203.795549 0.1034 BFGS: 282 16:06:23 -1203.796547 0.1030 BFGS: 283 16:06:24 -1203.797542 0.1027 BFGS: 284 16:06:25 -1203.798534 0.1024 BFGS: 285 16:06:26 -1203.799522 0.1021 BFGS: 286 16:06:26 -1203.800507 0.1017 BFGS: 287 16:06:27 -1203.801489 0.1014 BFGS: 288 16:06:27 -1203.802467 0.1011 BFGS: 289 16:06:27 -1203.803443 0.1008 BFGS: 290 16:06:28 -1203.804414 0.1004 BFGS: 291 16:06:29 -1203.805383 0.1001 BFGS: 292 16:06:29 -1203.806348 0.0998 BFGS: 293 16:06:30 -1203.807310 0.0994 BFGS: 294 16:06:31 -1203.808268 0.0991 BFGS: 295 16:06:31 -1203.809223 0.0988 BFGS: 296 16:06:32 -1203.810175 0.0984 BFGS: 297 16:06:33 -1203.811123 0.0981 BFGS: 298 16:06:33 -1203.812068 0.0977 BFGS: 299 16:06:34 -1203.813009 0.0974 BFGS: 300 16:06:35 -1203.813947 0.0971 BFGS: 301 16:06:35 -1203.814882 0.0967 BFGS: 302 16:06:35 -1203.815813 0.0964 BFGS: 303 16:06:36 -1203.816741 0.0961 BFGS: 304 16:06:36 -1203.817665 0.0957 BFGS: 305 16:06:36 -1203.818586 0.0954 BFGS: 306 16:06:37 -1203.819503 0.0951 BFGS: 307 16:06:37 -1203.820417 0.0947 BFGS: 308 16:06:37 -1203.821328 0.0944 BFGS: 309 16:06:38 -1203.822235 0.0940 BFGS: 310 16:06:38 -1203.823139 0.0937 BFGS: 311 16:06:38 -1203.824039 0.0934 BFGS: 312 16:06:39 -1203.824936 0.0930 BFGS: 313 16:06:39 -1203.825830 0.0927 BFGS: 314 16:06:39 -1203.826720 0.0924 BFGS: 315 16:06:40 -1203.827606 0.0920 BFGS: 316 16:06:40 -1203.828489 0.0917 BFGS: 317 16:06:41 -1203.829369 0.0914 BFGS: 318 16:06:41 -1203.830245 0.0910 BFGS: 319 16:06:41 -1203.831118 0.0907 BFGS: 320 16:06:42 -1203.831988 0.0904 BFGS: 321 16:06:42 -1203.832854 0.0900 BFGS: 322 16:06:42 -1203.833716 0.0897 BFGS: 323 16:06:43 -1203.834576 0.0894 BFGS: 324 16:06:43 -1203.835431 0.0890 BFGS: 325 16:06:44 -1203.836284 0.0887 BFGS: 326 16:06:44 -1203.837133 0.0884 BFGS: 327 16:06:45 -1203.837978 0.0881 BFGS: 328 16:06:45 -1203.838821 0.0877 BFGS: 329 16:06:45 -1203.839660 0.0874 BFGS: 330 16:06:45 -1203.840495 0.0871 BFGS: 331 16:06:45 -1203.841327 0.0867 BFGS: 332 16:06:45 -1203.842156 0.0864 BFGS: 333 16:06:46 -1203.842981 0.0861 BFGS: 334 16:06:46 -1203.843803 0.0858 BFGS: 335 16:06:47 -1203.844622 0.0854 BFGS: 336 16:06:47 -1203.845437 0.0851 BFGS: 337 16:06:47 -1203.846249 0.0848 BFGS: 338 16:06:47 -1203.847058 0.0845 BFGS: 339 16:06:48 -1203.847863 0.0842 BFGS: 340 16:06:48 -1203.848665 0.0838 BFGS: 341 16:06:49 -1203.849464 0.0835 BFGS: 342 16:06:49 -1203.850259 0.0832 BFGS: 343 16:06:50 -1203.851052 0.0829 BFGS: 344 16:06:50 -1203.851840 0.0826 BFGS: 345 16:06:51 -1203.852626 0.0823 BFGS: 346 16:06:51 -1203.853408 0.0819 BFGS: 347 16:06:52 -1203.854187 0.0816 BFGS: 348 16:06:52 -1203.854963 0.0813 BFGS: 349 16:06:53 -1203.855735 0.0810 BFGS: 350 16:06:54 -1203.856505 0.0807 BFGS: 351 16:06:54 -1203.857271 0.0804 BFGS: 352 16:06:55 -1203.858033 0.0801 BFGS: 353 16:06:55 -1203.858793 0.0797 BFGS: 354 16:06:56 -1203.859549 0.0794 BFGS: 355 16:06:56 -1203.860303 0.0791 BFGS: 356 16:06:56 -1203.861053 0.0788 BFGS: 357 16:06:57 -1203.861799 0.0785 BFGS: 358 16:06:57 -1203.862543 0.0782 BFGS: 359 16:06:58 -1203.863283 0.0779 BFGS: 360 16:06:58 -1203.864021 0.0776 BFGS: 361 16:06:59 -1203.864755 0.0773 BFGS: 362 16:06:59 -1203.865486 0.0770 BFGS: 363 16:07:00 -1203.866213 0.0767 BFGS: 364 16:07:00 -1203.866938 0.0764 BFGS: 365 16:07:00 -1203.867660 0.0761 BFGS: 366 16:07:01 -1203.868378 0.0758 BFGS: 367 16:07:01 -1203.869094 0.0755 BFGS: 368 16:07:01 -1203.869806 0.0752 BFGS: 369 16:07:02 -1203.870515 0.0749 BFGS: 370 16:07:02 -1203.871221 0.0746 BFGS: 371 16:07:02 -1203.871924 0.0743 BFGS: 372 16:07:03 -1203.872624 0.0740 BFGS: 373 16:07:03 -1203.873321 0.0737 BFGS: 374 16:07:03 -1203.874015 0.0734 BFGS: 375 16:07:04 -1203.874706 0.0731 BFGS: 376 16:07:04 -1203.875394 0.0728 BFGS: 377 16:07:05 -1203.876079 0.0726 BFGS: 378 16:07:05 -1203.876760 0.0723 BFGS: 379 16:07:06 -1203.877439 0.0720 BFGS: 380 16:07:07 -1203.878115 0.0717 BFGS: 381 16:07:07 -1203.878788 0.0714 BFGS: 382 16:07:08 -1203.879458 0.0711 BFGS: 383 16:07:09 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0.0187 BFGS: 666 16:08:59 -1203.980590 0.0186 BFGS: 667 16:08:59 -1203.980725 0.0185 BFGS: 668 16:08:59 -1203.980859 0.0184 BFGS: 669 16:09:00 -1203.980992 0.0183 BFGS: 670 16:09:00 -1203.981124 0.0182 BFGS: 671 16:09:00 -1203.981255 0.0181 BFGS: 672 16:09:01 -1203.981385 0.0180 BFGS: 673 16:09:01 -1203.981515 0.0179 BFGS: 674 16:09:02 -1203.981643 0.0178 BFGS: 675 16:09:02 -1203.981770 0.0177 BFGS: 676 16:09:02 -1203.981896 0.0175 BFGS: 677 16:09:03 -1203.982021 0.0174 BFGS: 678 16:09:03 -1203.982145 0.0173 BFGS: 679 16:09:04 -1203.982268 0.0172 BFGS: 680 16:09:04 -1203.982391 0.0171 BFGS: 681 16:09:04 -1203.982512 0.0170 BFGS: 682 16:09:05 -1203.982632 0.0169 BFGS: 683 16:09:05 -1203.982752 0.0168 BFGS: 684 16:09:06 -1203.982870 0.0167 BFGS: 685 16:09:06 -1203.982988 0.0166 BFGS: 686 16:09:06 -1203.983104 0.0165 BFGS: 687 16:09:07 -1203.983220 0.0164 BFGS: 688 16:09:07 -1203.983335 0.0163 BFGS: 689 16:09:08 -1203.983449 0.0162 BFGS: 690 16:09:08 -1203.983561 0.0161 BFGS: 691 16:09:08 -1203.983673 0.0160 BFGS: 692 16:09:09 -1203.983785 0.0159 BFGS: 693 16:09:09 -1203.983895 0.0158 BFGS: 694 16:09:09 -1203.984004 0.0157 BFGS: 695 16:09:10 -1203.984112 0.0156 BFGS: 696 16:09:10 -1203.984220 0.0155 BFGS: 697 16:09:10 -1203.984326 0.0154 BFGS: 698 16:09:11 -1203.984432 0.0153 BFGS: 699 16:09:11 -1203.984537 0.0152 BFGS: 700 16:09:11 -1203.984641 0.0151 BFGS: 701 16:09:12 -1203.984744 0.0150 BFGS: 702 16:09:12 -1203.984846 0.0149 BFGS: 703 16:09:12 -1203.984948 0.0148 BFGS: 704 16:09:13 -1203.985048 0.0147 BFGS: 705 16:09:13 -1203.985148 0.0146 BFGS: 706 16:09:13 -1203.985246 0.0145 BFGS: 707 16:09:14 -1203.985344 0.0144 BFGS: 708 16:09:14 -1203.985442 0.0143 BFGS: 709 16:09:14 -1203.985538 0.0142 BFGS: 710 16:09:15 -1203.985633 0.0142 BFGS: 711 16:09:15 -1203.985728 0.0141 BFGS: 712 16:09:15 -1203.985822 0.0140 BFGS: 713 16:09:16 -1203.985914 0.0139 BFGS: 714 16:09:16 -1203.986007 0.0138 BFGS: 715 16:09:16 -1203.986098 0.0137 BFGS: 716 16:09:17 -1203.986188 0.0136 BFGS: 717 16:09:17 -1203.986278 0.0135 BFGS: 718 16:09:17 -1203.986367 0.0134 BFGS: 719 16:09:17 -1203.986455 0.0133 BFGS: 720 16:09:18 -1203.986542 0.0132 BFGS: 721 16:09:18 -1203.986629 0.0131 BFGS: 722 16:09:18 -1203.986714 0.0130 BFGS: 723 16:09:18 -1203.986799 0.0129 BFGS: 724 16:09:18 -1203.986883 0.0129 BFGS: 725 16:09:18 -1203.986967 0.0128 BFGS: 726 16:09:18 -1203.987049 0.0127 BFGS: 727 16:09:19 -1203.987131 0.0126 BFGS: 728 16:09:19 -1203.987212 0.0125 BFGS: 729 16:09:19 -1203.987293 0.0124 BFGS: 730 16:09:19 -1203.987372 0.0123 BFGS: 731 16:09:19 -1203.987451 0.0122 BFGS: 732 16:09:19 -1203.987529 0.0121 BFGS: 733 16:09:19 -1203.987606 0.0121 BFGS: 734 16:09:20 -1203.987683 0.0120 BFGS: 735 16:09:20 -1203.987758 0.0119 BFGS: 736 16:09:20 -1203.987834 0.0118 BFGS: 737 16:09:20 -1203.987908 0.0117 BFGS: 738 16:09:20 -1203.987981 0.0116 BFGS: 739 16:09:20 -1203.988054 0.0115 BFGS: 740 16:09:20 -1203.988126 0.0115 BFGS: 741 16:09:21 -1203.988198 0.0114 BFGS: 742 16:09:21 -1203.988269 0.0113 BFGS: 743 16:09:21 -1203.988339 0.0112 BFGS: 744 16:09:21 -1203.988408 0.0111 BFGS: 745 16:09:21 -1203.988477 0.0110 BFGS: 746 16:09:21 -1203.988544 0.0109 BFGS: 747 16:09:21 -1203.988612 0.0109 BFGS: 748 16:09:22 -1203.988678 0.0108 BFGS: 749 16:09:22 -1203.988744 0.0107 BFGS: 750 16:09:22 -1203.988809 0.0106 BFGS: 751 16:09:22 -1203.988873 0.0105 BFGS: 752 16:09:22 -1203.988937 0.0104 BFGS: 753 16:09:22 -1203.989000 0.0104 BFGS: 754 16:09:22 -1203.989063 0.0103 BFGS: 755 16:09:22 -1203.989124 0.0102 BFGS: 756 16:09:23 -1203.989186 0.0101 BFGS: 757 16:09:23 -1203.989246 0.0100 BFGS: 758 16:09:23 -1203.989306 0.0099 BFGS: 759 16:09:23 -1203.989365 0.0099 BFGS: 760 16:09:23 -1203.989423 0.0098 BFGS: 761 16:09:23 -1203.989481 0.0097 BFGS: 762 16:09:23 -1203.989538 0.0096 BFGS: 763 16:09:23 -1203.989595 0.0095 BFGS: 764 16:09:24 -1203.989651 0.0095 BFGS: 765 16:09:24 -1203.989706 0.0094 BFGS: 766 16:09:24 -1203.989761 0.0093 BFGS: 767 16:09:24 -1203.989814 0.0092 BFGS: 768 16:09:24 -1203.989868 0.0091 BFGS: 769 16:09:24 -1203.989921 0.0091 BFGS: 770 16:09:25 -1203.989973 0.0090 BFGS: 771 16:09:25 -1203.990024 0.0089 BFGS: 772 16:09:25 -1203.990075 0.0088 BFGS: 773 16:09:25 -1203.990125 0.0087 BFGS: 774 16:09:26 -1203.990175 0.0087 BFGS: 775 16:09:26 -1203.990224 0.0086 BFGS: 776 16:09:26 -1203.990273 0.0085 BFGS: 777 16:09:26 -1203.990320 0.0084 BFGS: 778 16:09:27 -1203.990368 0.0084 BFGS: 779 16:09:27 -1203.990414 0.0083 BFGS: 780 16:09:27 -1203.990461 0.0082 BFGS: 781 16:09:27 -1203.990506 0.0081 BFGS: 782 16:09:28 -1203.990551 0.0080 BFGS: 783 16:09:28 -1203.990595 0.0080 BFGS: 784 16:09:28 -1203.990639 0.0079 BFGS: 785 16:09:28 -1203.990682 0.0078 BFGS: 786 16:09:29 -1203.990725 0.0077 BFGS: 787 16:09:29 -1203.990767 0.0077 BFGS: 788 16:09:29 -1203.990809 0.0076 BFGS: 789 16:09:30 -1203.990850 0.0075 BFGS: 790 16:09:30 -1203.990890 0.0074 BFGS: 791 16:09:30 -1203.990930 0.0074 BFGS: 792 16:09:30 -1203.990969 0.0073 BFGS: 793 16:09:31 -1203.991008 0.0072 BFGS: 794 16:09:31 -1203.991046 0.0071 BFGS: 795 16:09:31 -1203.991084 0.0071 BFGS: 796 16:09:31 -1203.991121 0.0070 BFGS: 797 16:09:32 -1203.991158 0.0069 BFGS: 798 16:09:32 -1203.991194 0.0068 BFGS: 799 16:09:32 -1203.991229 0.0068 BFGS: 800 16:09:33 -1203.991264 0.0067 BFGS: 801 16:09:33 -1203.991299 0.0066 BFGS: 802 16:09:33 -1203.991333 0.0065 BFGS: 803 16:09:33 -1203.991366 0.0065 BFGS: 804 16:09:34 -1203.991399 0.0064 BFGS: 805 16:09:34 -1203.991431 0.0063 BFGS: 806 16:09:34 -1203.991463 0.0063 BFGS: 807 16:09:34 -1203.991495 0.0062 BFGS: 808 16:09:35 -1203.991526 0.0061 BFGS: 809 16:09:35 -1203.991556 0.0060 BFGS: 810 16:09:35 -1203.991586 0.0060 BFGS: 811 16:09:36 -1203.991615 0.0059 BFGS: 812 16:09:36 -1203.991644 0.0058 BFGS: 813 16:09:36 -1203.991673 0.0057 BFGS: 814 16:09:36 -1203.991701 0.0057 BFGS: 815 16:09:37 -1203.991728 0.0056 BFGS: 816 16:09:37 -1203.991755 0.0055 BFGS: 817 16:09:37 -1203.991782 0.0055 BFGS: 818 16:09:38 -1203.991808 0.0054 BFGS: 819 16:09:38 -1203.991833 0.0053 BFGS: 820 16:09:38 -1203.991858 0.0052 BFGS: 821 16:09:38 -1203.991883 0.0052 BFGS: 822 16:09:39 -1203.991907 0.0051 BFGS: 823 16:09:39 -1203.991931 0.0050 BFGS: 824 16:09:39 -1203.991954 0.0050 BFGS: 825 16:09:39 -1203.991977 0.0049 BFGS: 826 16:09:40 -1203.991999 0.0048 BFGS: 827 16:09:40 -1203.992021 0.0047 BFGS: 828 16:09:40 -1203.992042 0.0047 BFGS: 829 16:09:41 -1203.992063 0.0046 BFGS: 830 16:09:41 -1203.992084 0.0045 BFGS: 831 16:09:41 -1203.992104 0.0044 BFGS: 832 16:09:42 -1203.992123 0.0044 BFGS: 833 16:09:42 -1203.992143 0.0043 BFGS: 834 16:09:42 -1203.992161 0.0042 BFGS: 835 16:09:42 -1203.992180 0.0042 BFGS: 836 16:09:43 -1203.992198 0.0041 BFGS: 837 16:09:43 -1203.992215 0.0040 BFGS: 838 16:09:43 -1203.992232 0.0039 BFGS: 839 16:09:43 -1203.992249 0.0039 BFGS: 840 16:09:44 -1203.992265 0.0038 BFGS: 841 16:09:44 -1203.992281 0.0037 BFGS: 842 16:09:44 -1203.992296 0.0037 BFGS: 843 16:09:45 -1203.992311 0.0036 BFGS: 844 16:09:45 -1203.992326 0.0035 BFGS: 845 16:09:45 -1203.992340 0.0034 BFGS: 846 16:09:45 -1203.992354 0.0034 BFGS: 847 16:09:46 -1203.992367 0.0033 BFGS: 848 16:09:46 -1203.992380 0.0032 BFGS: 849 16:09:46 -1203.992393 0.0031 BFGS: 850 16:09:47 -1203.992405 0.0031 BFGS: 851 16:09:47 -1203.992417 0.0030 BFGS: 852 16:09:47 -1203.992428 0.0029 BFGS: 853 16:09:48 -1203.992439 0.0028 BFGS: 854 16:09:48 -1203.992450 0.0028 BFGS: 855 16:09:48 -1203.992460 0.0027 BFGS: 856 16:09:48 -1203.992470 0.0026 BFGS: 857 16:09:49 -1203.992480 0.0025 BFGS: 858 16:09:49 -1203.992489 0.0025 BFGS: 859 16:09:49 -1203.992497 0.0024 BFGS: 860 16:09:50 -1203.992506 0.0023 BFGS: 861 16:09:50 -1203.992514 0.0022 BFGS: 862 16:09:50 -1203.992522 0.0022 BFGS: 863 16:09:51 -1203.992529 0.0021 BFGS: 864 16:09:51 -1203.992536 0.0020 BFGS: 865 16:09:51 -1203.992542 0.0019 BFGS: 866 16:09:51 -1203.992549 0.0018 BFGS: 867 16:09:52 -1203.992554 0.0018 BFGS: 868 16:09:52 -1203.992560 0.0017 BFGS: 869 16:09:52 -1203.992565 0.0016 BFGS: 870 16:09:52 -1203.992570 0.0015 BFGS: 871 16:09:53 -1203.992574 0.0014 BFGS: 872 16:09:53 -1203.992578 0.0013 BFGS: 873 16:09:53 -1203.992582 0.0012 BFGS: 874 16:09:53 -1203.992584 0.0010 BFGS: 875 16:09:54 -1203.992586 0.0008 BFGS: 876 16:09:54 -1203.992586 0.0007 BFGS: 877 16:09:54 -1203.992586 0.0005 BFGS: 878 16:09:54 -1203.992586 0.0002 BFGS: 879 16:09:55 -1203.992586 0.0001 BFGS: 880 16:09:55 -1203.992586 0.0001 BFGS: 881 16:09:55 -1203.992586 0.0002 BFGS: 882 16:09:55 -1203.992586 0.0002 BFGS: 883 16:09:56 -1203.992586 0.0001 BFGS: 884 16:09:56 -1203.992586 0.0000 BFGS: 885 16:09:56 -1203.992586 0.0000 BFGS: 886 16:09:56 -1203.992586 0.0000 BFGS: 887 16:09:57 -1203.992586 0.0000 BFGS: 888 16:09:57 -1203.992586 0.0000 BFGS: 889 16:09:57 -1203.992586 0.0000 BFGS: 890 16:09:57 -1203.992586 0.0000 BFGS: 891 16:09:58 -1203.992586 0.0000 BFGS: 892 16:09:58 -1203.992586 0.0000 BFGS: 893 16:09:58 -1203.992586 0.0000 BFGS: 894 16:09:58 -1203.992586 0.0000 BFGS: 895 16:09:58 -1203.992586 0.0000 Minimization converged after 895 steps. Maximum force component: 5.9388156691900635e-09 eV/Angstrom Maximum stress component: 4.4060159750943856e-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([[9.67799566528798, -1.644998564105288e-17, 9.947002990008006e-36], [-4.83899783264399, 8.381390103854839, 2.0784279953916433e-35], [3.172737519645681e-36, 6.707488823399046e-35, 31.42423320510314]]) forces = [[ 2.94036204e-09 -1.69761882e-09 2.94025791e-11] [ 2.49754458e-25 3.39523763e-09 2.94025791e-11] [-2.94036204e-09 -1.69761882e-09 2.94025791e-11] [-2.94036204e-09 1.69761882e-09 -2.94025791e-11] [ 2.94036204e-09 1.69761882e-09 -2.94025791e-11] [-6.63344764e-25 -3.39523763e-09 -2.94025791e-11] [ 2.94036204e-09 -1.69761882e-09 2.94025791e-11] [ 6.63344764e-25 3.39523763e-09 2.94025791e-11] [-2.94036204e-09 -1.69761882e-09 2.94025791e-11] [-2.94036204e-09 1.69761882e-09 -2.94025791e-11] [ 2.94036204e-09 1.69761882e-09 -2.94025791e-11] [-2.49754458e-25 -3.39523763e-09 -2.94025791e-11] [ 2.94036204e-09 -1.69761882e-09 2.94025791e-11] [ 1.63004116e-25 3.39523763e-09 2.94025791e-11] [-2.94036204e-09 -1.69761882e-09 2.94025791e-11] [-2.94036204e-09 1.69761882e-09 -2.94025791e-11] [ 2.94036204e-09 1.69761882e-09 -2.94025791e-11] [-2.49754458e-25 -3.39523763e-09 -2.94025791e-11] [-1.90156068e-09 1.09786657e-09 3.21771135e-09] [ 7.13308604e-27 -2.19573314e-09 3.21771135e-09] [ 1.90156068e-09 1.09786657e-09 3.21771135e-09] [ 1.90156068e-09 -1.09786657e-09 -3.21771135e-09] [-1.90156068e-09 -1.09786657e-09 -3.21771135e-09] [-2.57303410e-25 2.19573314e-09 -3.21771135e-09] [-1.90156068e-09 1.09786657e-09 3.21771135e-09] [ 4.64098564e-25 -2.19573314e-09 3.21771135e-09] [ 1.90156068e-09 1.09786657e-09 3.21771135e-09] [ 1.90156068e-09 -1.09786657e-09 -3.21771135e-09] [-1.90156068e-09 -1.09786657e-09 -3.21771135e-09] [-4.64098564e-25 2.19573314e-09 -3.21771135e-09] [-1.90156068e-09 1.09786657e-09 3.21771135e-09] [-1.99662067e-25 -2.19573314e-09 3.21771135e-09] [ 1.90156068e-09 1.09786657e-09 3.21771135e-09] [ 1.90156068e-09 -1.09786657e-09 -3.21771135e-09] [-1.90156068e-09 -1.09786657e-09 -3.21771135e-09] [ 2.43037238e-25 2.19573314e-09 -3.21771135e-09] [-3.27947794e-09 2.39450265e-09 2.05346171e-09] [-4.33961154e-10 -4.03736253e-09 2.05346171e-09] [ 3.71343909e-09 1.64285988e-09 2.05346171e-09] [ 3.71343909e-09 -1.64285988e-09 -2.05346171e-09] [-3.27947794e-09 -2.39450265e-09 -2.05346171e-09] [-4.33961154e-10 4.03736253e-09 -2.05346171e-09] [-3.27947794e-09 2.39450265e-09 2.05346171e-09] [-4.33961154e-10 -4.03736253e-09 2.05346171e-09] [ 3.71343909e-09 1.64285988e-09 2.05346171e-09] [ 3.71343909e-09 -1.64285988e-09 -2.05346171e-09] [-3.27947794e-09 -2.39450265e-09 -2.05346171e-09] [-4.33961154e-10 4.03736253e-09 -2.05346171e-09] [-3.27947794e-09 2.39450265e-09 2.05346171e-09] [-4.33961154e-10 -4.03736253e-09 2.05346171e-09] [ 3.71343909e-09 1.64285988e-09 2.05346171e-09] [ 3.71343909e-09 -1.64285988e-09 -2.05346171e-09] [-3.27947794e-09 -2.39450265e-09 -2.05346171e-09] [-4.33961154e-10 4.03736253e-09 -2.05346171e-09] [ 3.27947794e-09 -2.39450265e-09 -2.05346171e-09] [ 4.33961154e-10 4.03736253e-09 -2.05346171e-09] [-3.71343909e-09 -1.64285988e-09 -2.05346171e-09] [-3.71343909e-09 1.64285988e-09 2.05346171e-09] [ 3.27947794e-09 2.39450265e-09 2.05346171e-09] [ 4.33961154e-10 -4.03736253e-09 2.05346171e-09] [ 3.27947794e-09 -2.39450265e-09 -2.05346171e-09] [ 4.33961154e-10 4.03736253e-09 -2.05346171e-09] [-3.71343909e-09 -1.64285988e-09 -2.05346171e-09] [-3.71343909e-09 1.64285988e-09 2.05346171e-09] [ 3.27947794e-09 2.39450265e-09 2.05346171e-09] [ 4.33961154e-10 -4.03736253e-09 2.05346171e-09] [ 3.27947794e-09 -2.39450265e-09 -2.05346171e-09] [ 4.33961154e-10 4.03736253e-09 -2.05346171e-09] [-3.71343909e-09 -1.64285988e-09 -2.05346171e-09] [-3.71343909e-09 1.64285988e-09 2.05346171e-09] [ 3.27947794e-09 2.39450265e-09 2.05346171e-09] [ 4.33961154e-10 -4.03736253e-09 2.05346171e-09] [-4.61036844e-09 -3.89223895e-09 -3.98530885e-09] [ 5.67596203e-09 -2.04657672e-09 -3.98530885e-09] [-1.06559359e-09 5.93881567e-09 -3.98530885e-09] [-1.06559359e-09 -5.93881567e-09 3.98530885e-09] [-4.61036844e-09 3.89223895e-09 3.98530885e-09] [ 5.67596203e-09 2.04657672e-09 3.98530885e-09] [-4.61036844e-09 -3.89223895e-09 -3.98530885e-09] [ 5.67596203e-09 -2.04657672e-09 -3.98530885e-09] [-1.06559359e-09 5.93881567e-09 -3.98530885e-09] [-1.06559359e-09 -5.93881567e-09 3.98530885e-09] [-4.61036844e-09 3.89223895e-09 3.98530885e-09] [ 5.67596203e-09 2.04657672e-09 3.98530885e-09] [-4.61036844e-09 -3.89223895e-09 -3.98530885e-09] [ 5.67596203e-09 -2.04657672e-09 -3.98530885e-09] [-1.06559359e-09 5.93881567e-09 -3.98530885e-09] [-1.06559359e-09 -5.93881567e-09 3.98530885e-09] [-4.61036844e-09 3.89223895e-09 3.98530885e-09] [ 5.67596203e-09 2.04657672e-09 3.98530885e-09] [ 4.61036844e-09 3.89223895e-09 3.98530885e-09] [-5.67596203e-09 2.04657672e-09 3.98530885e-09] [ 1.06559359e-09 -5.93881567e-09 3.98530885e-09] [ 1.06559359e-09 5.93881567e-09 -3.98530885e-09] [ 4.61036844e-09 -3.89223895e-09 -3.98530885e-09] [-5.67596203e-09 -2.04657672e-09 -3.98530885e-09] [ 4.61036844e-09 3.89223895e-09 3.98530885e-09] [-5.67596203e-09 2.04657672e-09 3.98530885e-09] [ 1.06559359e-09 -5.93881567e-09 3.98530885e-09] [ 1.06559359e-09 5.93881567e-09 -3.98530885e-09] [ 4.61036844e-09 -3.89223895e-09 -3.98530885e-09] [-5.67596203e-09 -2.04657672e-09 -3.98530885e-09] [ 4.61036844e-09 3.89223895e-09 3.98530885e-09] [-5.67596203e-09 2.04657672e-09 3.98530885e-09] [ 1.06559359e-09 -5.93881567e-09 3.98530885e-09] [ 1.06559359e-09 5.93881567e-09 -3.98530885e-09] [ 4.61036844e-09 -3.89223895e-09 -3.98530885e-09] [-5.67596203e-09 -2.04657672e-09 -3.98530885e-09] [ 3.11804846e-09 -3.27495814e-09 6.94481306e-10] [ 1.27717271e-09 4.33778824e-09 6.94481306e-10] [-4.39522117e-09 -1.06283011e-09 6.94481306e-10] [-4.39522117e-09 1.06283011e-09 -6.94481306e-10] [ 3.11804846e-09 3.27495814e-09 -6.94481306e-10] [ 1.27717271e-09 -4.33778824e-09 -6.94481306e-10] [ 3.11804846e-09 -3.27495814e-09 6.94481306e-10] [ 1.27717271e-09 4.33778824e-09 6.94481306e-10] [-4.39522117e-09 -1.06283011e-09 6.94481306e-10] [-4.39522117e-09 1.06283011e-09 -6.94481306e-10] [ 3.11804846e-09 3.27495814e-09 -6.94481306e-10] [ 1.27717271e-09 -4.33778824e-09 -6.94481306e-10] [ 3.11804846e-09 -3.27495814e-09 6.94481306e-10] [ 1.27717271e-09 4.33778824e-09 6.94481306e-10] [-4.39522117e-09 -1.06283011e-09 6.94481306e-10] [-4.39522117e-09 1.06283011e-09 -6.94481306e-10] [ 3.11804846e-09 3.27495814e-09 -6.94481306e-10] [ 1.27717271e-09 -4.33778824e-09 -6.94481306e-10] [-3.11804846e-09 3.27495814e-09 -6.94481306e-10] [-1.27717271e-09 -4.33778824e-09 -6.94481306e-10] [ 4.39522117e-09 1.06283011e-09 -6.94481306e-10] [ 4.39522117e-09 -1.06283011e-09 6.94481306e-10] [-3.11804846e-09 -3.27495814e-09 6.94481306e-10] [-1.27717271e-09 4.33778824e-09 6.94481306e-10] [-3.11804846e-09 3.27495814e-09 -6.94481306e-10] [-1.27717271e-09 -4.33778824e-09 -6.94481306e-10] [ 4.39522117e-09 1.06283011e-09 -6.94481306e-10] [ 4.39522117e-09 -1.06283011e-09 6.94481306e-10] [-3.11804846e-09 -3.27495814e-09 6.94481306e-10] [-1.27717271e-09 4.33778824e-09 6.94481306e-10] [-3.11804846e-09 3.27495814e-09 -6.94481306e-10] [-1.27717271e-09 -4.33778824e-09 -6.94481306e-10] [ 4.39522117e-09 1.06283011e-09 -6.94481306e-10] [ 4.39522117e-09 -1.06283011e-09 6.94481306e-10] [-3.11804846e-09 -3.27495814e-09 6.94481306e-10] [-1.27717271e-09 4.33778824e-09 6.94481306e-10] [-2.15934627e-09 -5.73416846e-10 -6.20858060e-10] [ 1.57626669e-09 -1.58334030e-09 -6.20858060e-10] [ 5.83079580e-10 2.15675715e-09 -6.20858060e-10] [ 5.83079580e-10 -2.15675715e-09 6.20858060e-10] [-2.15934627e-09 5.73416846e-10 6.20858060e-10] [ 1.57626669e-09 1.58334030e-09 6.20858060e-10] [-2.15934627e-09 -5.73416846e-10 -6.20858060e-10] [ 1.57626669e-09 -1.58334030e-09 -6.20858060e-10] [ 5.83079580e-10 2.15675715e-09 -6.20858060e-10] [ 5.83079580e-10 -2.15675715e-09 6.20858060e-10] [-2.15934627e-09 5.73416846e-10 6.20858060e-10] [ 1.57626669e-09 1.58334030e-09 6.20858060e-10] [-2.15934627e-09 -5.73416846e-10 -6.20858060e-10] [ 1.57626669e-09 -1.58334030e-09 -6.20858060e-10] [ 5.83079580e-10 2.15675715e-09 -6.20858060e-10] [ 5.83079580e-10 -2.15675715e-09 6.20858060e-10] [-2.15934627e-09 5.73416846e-10 6.20858060e-10] [ 1.57626669e-09 1.58334030e-09 6.20858060e-10] [ 2.15934627e-09 5.73416846e-10 6.20858060e-10] [-1.57626669e-09 1.58334030e-09 6.20858060e-10] [-5.83079580e-10 -2.15675715e-09 6.20858060e-10] [-5.83079580e-10 2.15675715e-09 -6.20858060e-10] [ 2.15934627e-09 -5.73416846e-10 -6.20858060e-10] [-1.57626669e-09 -1.58334030e-09 -6.20858060e-10] [ 2.15934627e-09 5.73416846e-10 6.20858060e-10] [-1.57626669e-09 1.58334030e-09 6.20858060e-10] [-5.83079580e-10 -2.15675715e-09 6.20858060e-10] [-5.83079580e-10 2.15675715e-09 -6.20858060e-10] [ 2.15934627e-09 -5.73416846e-10 -6.20858060e-10] [-1.57626669e-09 -1.58334030e-09 -6.20858060e-10] [ 2.15934627e-09 5.73416846e-10 6.20858060e-10] [-1.57626669e-09 1.58334030e-09 6.20858060e-10] [-5.83079580e-10 -2.15675715e-09 6.20858060e-10] [-5.83079580e-10 2.15675715e-09 -6.20858060e-10] [ 2.15934627e-09 -5.73416846e-10 -6.20858060e-10] [-1.57626669e-09 -1.58334030e-09 -6.20858060e-10]] stress = [-2.80141080e-11 -2.80141080e-11 -4.40601598e-11 8.51955960e-32 1.35033219e-47 -1.91350008e-26] energy per atom = -6.688847699862586 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0