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: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== 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 19:04:31 221.173851 12.5886 BFGS: 1 19:04:32 47.391043 9.7014 BFGS: 2 19:04:32 -216.127383 7.3863 BFGS: 3 19:04:32 -248.069815 6.8520 BFGS: 4 19:04:33 -469.973441 5.1852 BFGS: 5 19:04:33 -631.303834 7.2138 BFGS: 6 19:04:33 -648.277499 6.6859 BFGS: 7 19:04:33 -664.355920 6.0279 BFGS: 8 19:04:34 -805.403322 4.5751 BFGS: 9 19:04:34 -800.316179 6.1923 BFGS: 10 19:04:34 -808.684376 6.7620 BFGS: 11 19:04:35 -772.743451 9.5481 BFGS: 12 19:04:35 -676.920630 8.8095 BFGS: 13 19:04:35 -760.896263 7.7736 BFGS: 14 19:04:36 -634.997854 6.7488 BFGS: 15 19:04:36 -675.262679 5.8834 BFGS: 16 19:04:36 -749.001393 5.5242 BFGS: 17 19:04:36 -702.395034 5.3949 BFGS: 18 19:04:37 -705.641109 5.3443 BFGS: 19 19:04:37 -708.815276 5.3314 BFGS: 20 19:04:37 -711.936008 5.2934 BFGS: 21 19:04:37 -715.013209 5.2280 BFGS: 22 19:04:37 -836.707058 4.6123 BFGS: 23 19:04:37 -838.448703 4.4664 BFGS: 24 19:04:37 -840.195530 4.2535 BFGS: 25 19:04:38 -785.383153 5.9790 BFGS: 26 19:04:38 -786.471768 5.8846 BFGS: 27 19:04:38 -787.599996 5.7333 BFGS: 28 19:04:38 -788.800104 5.5364 BFGS: 29 19:04:39 -844.745365 3.2629 BFGS: 30 19:04:39 -845.803612 3.0612 BFGS: 31 19:04:39 -846.847091 3.0140 BFGS: 32 19:04:39 -847.807584 3.0623 BFGS: 33 19:04:39 -848.436244 3.1965 BFGS: 34 19:04:40 -849.382135 3.4692 BFGS: 35 19:04:40 -850.293761 3.7020 BFGS: 36 19:04:40 -851.232509 3.8783 BFGS: 37 19:04:40 -852.181668 4.0028 BFGS: 38 19:04:40 -853.087350 4.0766 BFGS: 39 19:04:40 -853.915918 4.0899 BFGS: 40 19:04:40 -854.685853 4.0272 BFGS: 41 19:04:40 -855.429380 3.8772 BFGS: 42 19:04:41 -745.657806 4.3667 BFGS: 43 19:04:41 -746.166407 4.4970 BFGS: 44 19:04:41 -746.931907 4.5033 BFGS: 45 19:04:41 -747.895176 4.4059 BFGS: 46 19:04:41 -749.004371 4.2174 BFGS: 47 19:04:41 -750.206418 3.9469 BFGS: 48 19:04:41 -789.214770 3.6369 BFGS: 49 19:04:41 -894.112420 2.3014 BFGS: 50 19:04:41 -856.526664 2.4657 BFGS: 51 19:04:41 -856.964832 2.6837 BFGS: 52 19:04:42 -857.615319 3.2669 BFGS: 53 19:04:42 -857.872851 3.3420 BFGS: 54 19:04:42 -651.014662 8.3865 BFGS: 55 19:04:42 -749.315862 3.8912 BFGS: 56 19:04:42 -654.664484 7.8675 BFGS: 57 19:04:42 -796.276742 7.8653 BFGS: 58 19:04:42 -857.568803 2.7469 BFGS: 59 19:04:43 -858.908050 2.8083 BFGS: 60 19:04:43 -750.650306 3.5847 BFGS: 61 19:04:43 -698.876205 3.4938 BFGS: 62 19:04:43 -858.482110 2.4772 BFGS: 63 19:04:43 -859.051722 2.4993 BFGS: 64 19:04:43 -751.314455 3.4438 BFGS: 65 19:04:43 -859.639907 2.4191 BFGS: 66 19:04:44 -752.093619 3.3265 BFGS: 67 19:04:44 -752.316551 3.2660 BFGS: 68 19:04:44 -790.585546 3.1991 BFGS: 69 19:04:44 -898.197045 1.9774 BFGS: 70 19:04:45 -898.354382 1.8865 BFGS: 71 19:04:45 -898.518924 1.8030 BFGS: 72 19:04:45 -898.693088 1.7909 BFGS: 73 19:04:45 -898.880151 1.7778 BFGS: 74 19:04:45 -860.605244 1.9880 BFGS: 75 19:04:45 -807.639267 3.2710 BFGS: 76 19:04:46 -807.794857 3.2392 BFGS: 77 19:04:46 -699.819808 3.2032 BFGS: 78 19:04:46 -700.001127 3.1791 BFGS: 79 19:04:46 -791.350281 2.7460 BFGS: 80 19:04:46 -791.539611 2.7084 BFGS: 81 19:04:46 -898.777397 1.8030 BFGS: 82 19:04:46 -860.655391 2.0188 BFGS: 83 19:04:47 -860.807986 2.0266 BFGS: 84 19:04:47 -808.146547 3.1697 BFGS: 85 19:04:47 -700.318122 3.1419 BFGS: 86 19:04:47 -753.311452 2.6942 BFGS: 87 19:04:47 -899.108542 1.7976 BFGS: 88 19:04:47 -899.228916 1.7940 BFGS: 89 19:04:47 -700.539593 3.1707 BFGS: 90 19:04:47 -861.054338 2.0335 BFGS: 91 19:04:48 -899.358405 1.7963 BFGS: 92 19:04:48 -791.665970 2.6901 BFGS: 93 19:04:48 -861.182819 2.0386 BFGS: 94 19:04:48 -836.608517 2.8380 BFGS: 95 19:04:48 -836.732587 2.8366 BFGS: 96 19:04:48 -836.834880 2.8367 BFGS: 97 19:04:48 -836.923735 2.8383 BFGS: 98 19:04:48 -837.005889 2.8418 BFGS: 99 19:04:48 -837.085570 2.8469 BFGS: 100 19:04:49 -837.165442 2.8535 BFGS: 101 19:04:49 -837.247069 2.8615 BFGS: 102 19:04:49 -837.331225 2.8706 BFGS: 103 19:04:49 -837.418141 2.8805 BFGS: 104 19:04:49 -837.507694 2.8909 BFGS: 105 19:04:49 -899.803948 1.8876 BFGS: 106 19:04:50 -899.906311 1.8857 BFGS: 107 19:04:50 -900.116354 1.8779 BFGS: 108 19:04:50 -900.276094 1.8680 BFGS: 109 19:04:50 -862.513783 2.0226 BFGS: 110 19:04:50 -862.561030 2.0188 BFGS: 111 19:04:51 -862.605988 2.0158 BFGS: 112 19:04:51 -862.651157 2.0132 BFGS: 113 19:04:51 -862.697629 2.0109 BFGS: 114 19:04:51 -862.745862 2.0087 BFGS: 115 19:04:52 -862.796022 2.0066 BFGS: 116 19:04:52 -900.648422 1.8335 BFGS: 117 19:04:52 -900.697673 1.8300 BFGS: 118 19:04:52 -900.749048 1.8266 BFGS: 119 19:04:53 -900.802395 1.8233 BFGS: 120 19:04:53 -900.857540 1.8201 BFGS: 121 19:04:53 -788.425145 3.3074 BFGS: 122 19:04:53 -900.975152 1.8182 BFGS: 123 19:04:53 -901.103640 1.8177 BFGS: 124 19:04:54 -789.046701 3.3136 BFGS: 125 19:04:54 -789.197633 3.3333 BFGS: 126 19:04:54 -789.285130 3.3472 BFGS: 127 19:04:54 -789.429011 3.3402 BFGS: 128 19:04:54 -727.257988 3.2653 BFGS: 129 19:04:54 -789.932388 3.2052 BFGS: 130 19:04:55 -752.210665 3.0046 BFGS: 131 19:04:55 -752.473280 2.8858 BFGS: 132 19:04:55 -752.810514 2.7683 BFGS: 133 19:04:55 -753.121363 2.6784 BFGS: 134 19:04:55 -861.585916 2.0892 BFGS: 135 19:04:56 -862.035447 2.0974 BFGS: 136 19:04:56 -862.367754 2.1039 BFGS: 137 19:04:57 -862.583709 2.1079 BFGS: 138 19:04:57 -862.751329 2.1114 BFGS: 139 19:04:57 -862.888028 2.1149 BFGS: 140 19:04:57 -901.100730 1.8625 BFGS: 141 19:04:58 -901.177943 1.8704 BFGS: 142 19:04:58 -901.241795 1.8766 BFGS: 143 19:04:58 -901.296865 1.8808 BFGS: 144 19:04:58 -901.347159 1.8829 BFGS: 145 19:04:59 -901.395809 1.8830 BFGS: 146 19:04:59 -863.393909 2.1592 BFGS: 147 19:04:59 -863.439526 2.1658 BFGS: 148 19:04:59 -863.487542 2.1716 BFGS: 149 19:05:00 -751.871940 3.3137 BFGS: 150 19:05:00 -863.551761 2.1725 BFGS: 151 19:05:00 -863.600488 2.1703 BFGS: 152 19:05:00 -863.686634 2.1637 BFGS: 153 19:05:00 -863.748668 2.1574 BFGS: 154 19:05:01 -863.799410 2.1517 BFGS: 155 19:05:01 -863.844289 2.1467 BFGS: 156 19:05:01 -863.885844 2.1422 BFGS: 157 19:05:01 -863.925380 2.1383 BFGS: 158 19:05:01 -863.963627 2.1349 BFGS: 159 19:05:02 -864.001015 2.1319 BFGS: 160 19:05:02 -864.037815 2.1293 BFGS: 161 19:05:02 -864.074200 2.1269 BFGS: 162 19:05:02 -864.110286 2.1249 BFGS: 163 19:05:03 -864.146151 2.1230 BFGS: 164 19:05:03 -864.181849 2.1214 BFGS: 165 19:05:03 -864.217417 2.1199 BFGS: 166 19:05:04 -864.252880 2.1186 BFGS: 167 19:05:04 -864.288257 2.1174 BFGS: 168 19:05:04 -864.323558 2.1163 BFGS: 169 19:05:05 -864.358791 2.1154 BFGS: 170 19:05:05 -864.393962 2.1146 BFGS: 171 19:05:05 -864.429073 2.1138 BFGS: 172 19:05:06 -864.464123 2.1132 BFGS: 173 19:05:06 -864.499114 2.1126 BFGS: 174 19:05:07 -864.534044 2.1121 BFGS: 175 19:05:07 -864.568912 2.1117 BFGS: 176 19:05:07 -864.603714 2.1113 BFGS: 177 19:05:08 -864.638448 2.1110 BFGS: 178 19:05:08 -864.673112 2.1108 BFGS: 179 19:05:09 -864.707703 2.1106 BFGS: 180 19:05:09 -864.742217 2.1105 BFGS: 181 19:05:09 -864.776653 2.1104 BFGS: 182 19:05:10 -864.811006 2.1103 BFGS: 183 19:05:10 -864.845273 2.1103 BFGS: 184 19:05:11 -864.879454 2.1103 BFGS: 185 19:05:12 -864.913543 2.1104 BFGS: 186 19:05:12 -864.947540 2.1105 BFGS: 187 19:05:12 -864.981441 2.1106 BFGS: 188 19:05:13 -865.015244 2.1108 BFGS: 189 19:05:13 -865.048948 2.1109 BFGS: 190 19:05:14 -865.082549 2.1111 BFGS: 191 19:05:15 -865.116047 2.1114 BFGS: 192 19:05:15 -865.149440 2.1116 BFGS: 193 19:05:15 -865.182726 2.1119 BFGS: 194 19:05:16 -865.215904 2.1122 BFGS: 195 19:05:16 -865.248973 2.1126 BFGS: 196 19:05:17 -865.281932 2.1129 BFGS: 197 19:05:18 -865.314780 2.1133 BFGS: 198 19:05:18 -865.347516 2.1137 BFGS: 199 19:05:18 -865.380140 2.1141 BFGS: 200 19:05:19 -865.412652 2.1145 BFGS: 201 19:05:19 -865.445051 2.1149 BFGS: 202 19:05:19 -903.304325 1.8317 BFGS: 203 19:05:20 -865.510444 2.1162 BFGS: 204 19:05:20 -865.544417 2.1171 BFGS: 205 19:05:21 -865.577320 2.1183 BFGS: 206 19:05:21 -865.609363 2.1197 BFGS: 207 19:05:21 -865.640690 2.1214 BFGS: 208 19:05:22 -865.671409 2.1232 BFGS: 209 19:05:23 -865.701602 2.1252 BFGS: 210 19:05:23 -865.731334 2.1273 BFGS: 211 19:05:24 -865.760657 2.1296 BFGS: 212 19:05:24 -865.789613 2.1319 BFGS: 213 19:05:25 -865.818237 2.1344 BFGS: 214 19:05:25 -865.846558 2.1369 BFGS: 215 19:05:26 -865.874601 2.1396 BFGS: 216 19:05:26 -865.902387 2.1422 BFGS: 217 19:05:26 -865.929935 2.1450 BFGS: 218 19:05:27 -865.957259 2.1478 BFGS: 219 19:05:27 -865.984375 2.1506 BFGS: 220 19:05:28 -866.011293 2.1535 BFGS: 221 19:05:28 -866.038026 2.1564 BFGS: 222 19:05:28 -866.064583 2.1594 BFGS: 223 19:05:29 -866.090973 2.1624 BFGS: 224 19:05:29 -866.117205 2.1654 BFGS: 225 19:05:30 -866.143284 2.1685 BFGS: 226 19:05:30 -866.169219 2.1715 BFGS: 227 19:05:31 -866.195015 2.1746 BFGS: 228 19:05:31 -866.220678 2.1778 BFGS: 229 19:05:31 -866.246214 2.1809 BFGS: 230 19:05:32 -866.271628 2.1840 BFGS: 231 19:05:32 -866.296925 2.1872 BFGS: 232 19:05:33 -866.322108 2.1904 BFGS: 233 19:05:33 -866.347183 2.1936 BFGS: 234 19:05:33 -866.372153 2.1968 BFGS: 235 19:05:34 -866.397022 2.2000 BFGS: 236 19:05:34 -866.421793 2.2033 BFGS: 237 19:05:35 -866.446470 2.2065 BFGS: 238 19:05:35 -866.471057 2.2098 BFGS: 239 19:05:35 -866.495556 2.2130 BFGS: 240 19:05:36 -866.519970 2.2163 BFGS: 241 19:05:36 -814.512763 3.3490 BFGS: 242 19:05:36 -814.537108 3.3512 BFGS: 243 19:05:37 -814.561333 3.3535 BFGS: 244 19:05:37 -814.585440 3.3557 BFGS: 245 19:05:37 -814.609433 3.3580 BFGS: 246 19:05:38 -814.633317 3.3602 BFGS: 247 19:05:38 -814.657096 3.3625 BFGS: 248 19:05:38 -814.680773 3.3649 BFGS: 249 19:05:39 -814.704354 3.3672 BFGS: 250 19:05:39 -814.727841 3.3696 BFGS: 251 19:05:40 -814.751238 3.3720 BFGS: 252 19:05:40 -814.774550 3.3744 BFGS: 253 19:05:40 -814.797777 3.3768 BFGS: 254 19:05:41 -814.820925 3.3793 BFGS: 255 19:05:41 -814.843994 3.3817 BFGS: 256 19:05:42 -814.866988 3.3842 BFGS: 257 19:05:42 -814.889909 3.3867 BFGS: 258 19:05:42 -814.912758 3.3893 BFGS: 259 19:05:43 -814.935539 3.3918 BFGS: 260 19:05:43 -814.958252 3.3944 BFGS: 261 19:05:43 -814.980899 3.3970 BFGS: 262 19:05:44 -815.003482 3.3996 BFGS: 263 19:05:44 -815.026003 3.4023 BFGS: 264 19:05:44 -815.048462 3.4049 BFGS: 265 19:05:45 -815.070861 3.4076 BFGS: 266 19:05:45 -815.093201 3.4103 BFGS: 267 19:05:45 -815.115484 3.4130 BFGS: 268 19:05:46 -815.137710 3.4158 BFGS: 269 19:05:46 -815.159880 3.4185 BFGS: 270 19:05:47 -815.181995 3.4213 BFGS: 271 19:05:47 -815.204055 3.4241 BFGS: 272 19:05:48 -815.226063 3.4269 BFGS: 273 19:05:48 -815.248017 3.4298 BFGS: 274 19:05:49 -815.269919 3.4326 BFGS: 275 19:05:49 -815.291770 3.4355 BFGS: 276 19:05:49 -815.313569 3.4384 BFGS: 277 19:05:50 -815.335317 3.4413 BFGS: 278 19:05:50 -815.357015 3.4442 BFGS: 279 19:05:51 -815.378662 3.4472 BFGS: 280 19:05:51 -815.400259 3.4501 BFGS: 281 19:05:52 -815.421807 3.4531 BFGS: 282 19:05:52 -815.443304 3.4561 BFGS: 283 19:05:52 -815.464752 3.4591 BFGS: 284 19:05:53 -815.486150 3.4622 BFGS: 285 19:05:53 -815.507499 3.4652 BFGS: 286 19:05:54 -815.528797 3.4683 BFGS: 287 19:05:54 -815.550045 3.4714 BFGS: 288 19:05:55 -815.571243 3.4745 BFGS: 289 19:05:55 -815.592391 3.4776 BFGS: 290 19:05:55 -815.613487 3.4808 BFGS: 291 19:05:56 -815.634533 3.4839 BFGS: 292 19:05:56 -815.655526 3.4871 BFGS: 293 19:05:56 -815.676468 3.4903 BFGS: 294 19:05:57 -815.697356 3.4935 BFGS: 295 19:05:57 -815.718192 3.4968 BFGS: 296 19:05:58 -815.738973 3.5000 BFGS: 297 19:05:58 -815.759700 3.5033 BFGS: 298 19:05:59 -815.780372 3.5065 BFGS: 299 19:05:59 -815.800988 3.5098 BFGS: 300 19:05:59 -815.821546 3.5131 BFGS: 301 19:06:00 -815.842047 3.5165 BFGS: 302 19:06:00 -815.862489 3.5198 BFGS: 303 19:06:00 -815.882872 3.5232 BFGS: 304 19:06:01 -815.903194 3.5265 BFGS: 305 19:06:01 -815.923454 3.5299 BFGS: 306 19:06:02 -749.767459 3.8159 BFGS: 307 19:06:02 -749.789460 3.8181 BFGS: 308 19:06:03 -749.812781 3.8206 BFGS: 309 19:06:03 -749.837425 3.8232 BFGS: 310 19:06:03 -749.863415 3.8258 BFGS: 311 19:06:04 -749.890783 3.8284 BFGS: 312 19:06:04 -749.919575 3.8311 BFGS: 313 19:06:05 -749.949843 3.8336 BFGS: 314 19:06:05 -749.981646 3.8361 BFGS: 315 19:06:06 -750.015054 3.8385 BFGS: 316 19:06:06 -750.050139 3.8407 BFGS: 317 19:06:07 -750.086982 3.8429 BFGS: 318 19:06:07 -750.125672 3.8450 BFGS: 319 19:06:08 -750.166303 3.8469 BFGS: 320 19:06:08 -750.208977 3.8487 BFGS: 321 19:06:09 -750.253807 3.8503 BFGS: 322 19:06:09 -750.300913 3.8518 BFGS: 323 19:06:10 -750.350425 3.8531 BFGS: 324 19:06:11 -750.402484 3.8543 BFGS: 325 19:06:11 -750.457247 3.8553 BFGS: 326 19:06:12 -750.514881 3.8561 BFGS: 327 19:06:13 -750.575570 3.8567 BFGS: 328 19:06:13 -750.639519 3.8571 BFGS: 329 19:06:14 -750.706950 3.8573 BFGS: 330 19:06:14 -750.778111 3.8572 BFGS: 331 19:06:15 -750.853278 3.8569 BFGS: 332 19:06:15 -750.932758 3.8564 BFGS: 333 19:06:16 -751.016899 3.8555 BFGS: 334 19:06:16 -751.106091 3.8544 BFGS: 335 19:06:17 -751.200780 3.8528 BFGS: 336 19:06:17 -751.301477 3.8510 BFGS: 337 19:06:18 -751.408775 3.8487 BFGS: 338 19:06:18 -816.163646 3.7109 BFGS: 339 19:06:19 -816.179315 3.7123 BFGS: 340 19:06:19 -751.413357 3.8370 BFGS: 341 19:06:20 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20:09:27 -829.660398 2.2999 BFGS: 9696 20:09:27 -907.675571 1.8925 BFGS: 9697 20:09:28 -907.712670 1.8930 BFGS: 9698 20:09:28 -829.591934 2.3120 BFGS: 9699 20:09:28 -907.749223 1.8936 BFGS: 9700 20:09:28 -907.772776 1.8939 BFGS: 9701 20:09:28 -829.479286 2.3318 BFGS: 9702 20:09:29 -829.607392 2.3093 BFGS: 9703 20:09:29 -907.704373 1.8929 BFGS: 9704 20:09:29 -907.741038 1.8934 BFGS: 9705 20:09:29 -829.539108 2.3213 BFGS: 9706 20:09:29 -907.777158 1.8939 BFGS: 9707 20:09:29 -829.622327 2.3067 BFGS: 9708 20:09:30 -829.650908 2.3016 BFGS: 9709 20:09:30 -907.680627 1.8926 BFGS: 9710 20:09:30 -907.717697 1.8931 BFGS: 9711 20:09:30 -829.582396 2.3137 BFGS: 9712 20:09:30 -907.754220 1.8936 BFGS: 9713 20:09:30 -829.664996 2.2991 BFGS: 9714 20:09:30 -907.762463 1.8937 BFGS: 9715 20:09:31 -907.767814 1.8938 BFGS: 9716 20:09:31 -829.489416 2.3300 BFGS: 9717 20:09:31 -829.616867 2.3076 BFGS: 9718 20:09:31 -907.699629 1.8929 BFGS: 9719 20:09:31 -907.736249 1.8934 BFGS: 9720 20:09:31 -829.548801 2.3196 BFGS: 9721 20:09:32 -907.772327 1.8939 BFGS: 9722 20:09:32 -829.631538 2.3050 BFGS: 9723 20:09:32 -829.659991 2.3000 BFGS: 9724 20:09:32 -907.676062 1.8925 BFGS: 9725 20:09:33 -907.713080 1.8931 BFGS: 9726 20:09:33 -829.591699 2.3120 BFGS: 9727 20:09:33 -907.749554 1.8936 BFGS: 9728 20:09:33 -907.773054 1.8939 BFGS: 9729 20:09:34 -829.479338 2.3317 BFGS: 9730 20:09:34 -829.607085 2.3093 BFGS: 9731 20:09:34 -907.704822 1.8929 BFGS: 9732 20:09:34 -907.741406 1.8934 BFGS: 9733 20:09:34 -829.538974 2.3213 BFGS: 9734 20:09:35 -907.777448 1.8939 BFGS: 9735 20:09:35 -829.621953 2.3067 BFGS: 9736 20:09:35 -829.650457 2.3017 BFGS: 9737 20:09:35 -907.681149 1.8926 BFGS: 9738 20:09:35 -907.718136 1.8931 BFGS: 9739 20:09:36 -829.582118 2.3137 BFGS: 9740 20:09:36 -907.754578 1.8936 BFGS: 9741 20:09:36 -829.664481 2.2992 BFGS: 9742 20:09:36 -907.762804 1.8937 BFGS: 9743 20:09:36 -907.768143 1.8938 BFGS: 9744 20:09:37 -829.489379 2.3299 BFGS: 9745 20:09:37 -829.616467 2.3076 BFGS: 9746 20:09:37 -907.700132 1.8929 BFGS: 9747 20:09:37 -907.736668 1.8934 BFGS: 9748 20:09:37 -829.548577 2.3196 BFGS: 9749 20:09:38 -907.772665 1.8939 BFGS: 9750 20:09:38 -829.631071 2.3051 BFGS: 9751 20:09:38 -829.659446 2.3001 BFGS: 9752 20:09:38 -907.676639 1.8926 BFGS: 9753 20:09:38 -907.713571 1.8931 BFGS: 9754 20:09:39 -829.591331 2.3121 BFGS: 9755 20:09:39 -907.749962 1.8936 BFGS: 9756 20:09:39 -907.773407 1.8939 BFGS: 9757 20:09:39 -829.479260 2.3317 BFGS: 9758 20:09:39 -829.606645 2.3094 BFGS: 9759 20:09:39 -907.705348 1.8929 BFGS: 9760 20:09:40 -907.741849 1.8935 BFGS: 9761 20:09:40 -829.538708 2.3213 BFGS: 9762 20:09:40 -829.665009 2.2991 BFGS: 9763 20:09:40 -907.673658 1.8925 BFGS: 9764 20:09:40 -907.710620 1.8930 BFGS: 9765 20:09:41 -829.596903 2.3111 BFGS: 9766 20:09:41 -907.747044 1.8935 BFGS: 9767 20:09:41 -907.770501 1.8939 BFGS: 9768 20:09:41 -829.484869 2.3307 BFGS: 9769 20:09:41 -829.612091 2.3084 BFGS: 9770 20:09:42 -907.702458 1.8929 BFGS: 9771 20:09:42 -907.738989 1.8934 BFGS: 9772 20:09:42 -829.544163 2.3204 BFGS: 9773 20:09:42 -907.774982 1.8939 BFGS: 9774 20:09:42 -829.626764 2.3058 BFGS: 9775 20:09:43 -829.655165 2.3008 BFGS: 9776 20:09:43 -907.678918 1.8926 BFGS: 9777 20:09:43 -907.715849 1.8931 BFGS: 9778 20:09:43 -829.587013 2.3128 BFGS: 9779 20:09:43 -907.752238 1.8936 BFGS: 9780 20:09:44 -907.775687 1.8939 BFGS: 9781 20:09:44 -829.474857 2.3325 BFGS: 9782 20:09:44 -829.602396 2.3101 BFGS: 9783 20:09:44 -907.707586 1.8930 BFGS: 9784 20:09:44 -907.744088 1.8935 BFGS: 9785 20:09:45 -829.534413 2.3221 BFGS: 9786 20:09:45 -829.660867 2.2998 BFGS: 9787 20:09:45 -907.675851 1.8925 BFGS: 9788 20:09:45 -907.712818 1.8931 BFGS: 9789 20:09:45 -829.592718 2.3118 BFGS: 9790 20:09:45 -907.749245 1.8936 BFGS: 9791 20:09:46 -907.772708 1.8939 BFGS: 9792 20:09:46 -829.480593 2.3315 BFGS: 9793 20:09:46 -829.607975 2.3092 BFGS: 9794 20:09:46 -907.704617 1.8929 BFGS: 9795 20:09:46 -907.741154 1.8934 BFGS: 9796 20:09:47 -829.539998 2.3211 BFGS: 9797 20:09:47 -907.777153 1.8939 BFGS: 9798 20:09:47 -829.622720 2.3066 BFGS: 9799 20:09:47 -829.651152 2.3015 BFGS: 9800 20:09:47 -907.681031 1.8926 BFGS: 9801 20:09:48 -907.717970 1.8931 BFGS: 9802 20:09:48 -829.582951 2.3136 BFGS: 9803 20:09:48 -907.754367 1.8936 BFGS: 9804 20:09:48 -829.665060 2.2991 BFGS: 9805 20:09:48 -907.762584 1.8937 BFGS: 9806 20:09:48 -907.767916 1.8938 BFGS: 9807 20:09:49 -829.490353 2.3298 BFGS: 9808 20:09:49 -829.617113 2.3075 BFGS: 9809 20:09:49 -907.700030 1.8929 BFGS: 9810 20:09:49 -907.736526 1.8934 BFGS: 9811 20:09:49 -829.549341 2.3194 BFGS: 9812 20:09:50 -907.772487 1.8939 BFGS: 9813 20:09:50 -829.631603 2.3050 BFGS: 9814 20:09:50 -829.659914 2.3000 BFGS: 9815 20:09:50 -907.676615 1.8926 BFGS: 9816 20:09:50 -907.713506 1.8931 BFGS: 9817 20:09:51 -829.591920 2.3120 BFGS: 9818 20:09:51 -907.749858 1.8936 BFGS: 9819 20:09:51 -907.773273 1.8939 BFGS: 9820 20:09:51 -829.480049 2.3316 BFGS: 9821 20:09:51 -829.607120 2.3093 BFGS: 9822 20:09:51 -907.705333 1.8929 BFGS: 9823 20:09:51 -907.741796 1.8935 BFGS: 9824 20:09:52 -829.539295 2.3212 BFGS: 9825 20:09:52 -829.665290 2.2990 BFGS: 9826 20:09:52 -907.673723 1.8925 BFGS: 9827 20:09:52 -907.710647 1.8930 BFGS: 9828 20:09:52 -829.597300 2.3110 BFGS: 9829 20:09:52 -907.747033 1.8935 BFGS: 9830 20:09:52 -907.770462 1.8938 BFGS: 9831 20:09:52 -829.485456 2.3306 BFGS: 9832 20:09:53 -829.612379 2.3084 BFGS: 9833 20:09:53 -907.702532 1.8929 BFGS: 9834 20:09:53 -907.739028 1.8934 BFGS: 9835 20:09:53 -829.544559 2.3203 BFGS: 9836 20:09:53 -907.774987 1.8939 BFGS: 9837 20:09:53 -829.626949 2.3058 BFGS: 9838 20:09:53 -829.655291 2.3008 BFGS: 9839 20:09:54 -907.679064 1.8926 BFGS: 9840 20:09:54 -907.715957 1.8931 BFGS: 9841 20:09:54 -829.587250 2.3128 BFGS: 9842 20:09:54 -907.752312 1.8936 BFGS: 9843 20:09:54 -907.775733 1.8939 BFGS: 9844 20:09:55 -829.475276 2.3324 BFGS: 9845 20:09:55 -829.602528 2.3101 BFGS: 9846 20:09:55 -907.707740 1.8930 BFGS: 9847 20:09:55 -907.744208 1.8935 BFGS: 9848 20:09:56 -829.534648 2.3220 BFGS: 9849 20:09:56 -829.660823 2.2998 BFGS: 9850 20:09:56 -907.676078 1.8925 BFGS: 9851 20:09:56 -907.713010 1.8931 BFGS: 9852 20:09:57 -829.592779 2.3118 BFGS: 9853 20:09:57 -907.749403 1.8936 BFGS: 9854 20:09:57 -907.772841 1.8939 BFGS: 9855 20:09:58 -829.480829 2.3315 BFGS: 9856 20:09:58 -829.607938 2.3092 BFGS: 9857 20:09:58 -907.704853 1.8929 BFGS: 9858 20:09:59 -907.741358 1.8934 BFGS: 9859 20:09:59 -829.540059 2.3211 BFGS: 9860 20:09:59 -907.777326 1.8939 BFGS: 9861 20:09:59 -829.622588 2.3066 BFGS: 9862 20:10:00 -829.650965 2.3016 BFGS: 9863 20:10:00 -907.681332 1.8926 BFGS: 9864 20:10:00 -907.718237 1.8931 BFGS: 9865 20:10:00 -829.582866 2.3136 BFGS: 9866 20:10:01 -907.754602 1.8936 BFGS: 9867 20:10:01 -829.664786 2.2991 BFGS: 9868 20:10:01 -907.762814 1.8937 BFGS: 9869 20:10:01 -907.768141 1.8938 BFGS: 9870 20:10:01 -829.490379 2.3298 BFGS: 9871 20:10:02 -829.616888 2.3076 BFGS: 9872 20:10:02 -907.700348 1.8929 BFGS: 9873 20:10:02 -907.736816 1.8934 BFGS: 9874 20:10:02 -829.549207 2.3195 BFGS: 9875 20:10:03 -907.772750 1.8939 BFGS: 9876 20:10:03 -829.631291 2.3050 BFGS: 9877 20:10:03 -829.659552 2.3000 BFGS: 9878 20:10:03 -907.676993 1.8926 BFGS: 9879 20:10:04 -907.713854 1.8931 BFGS: 9880 20:10:04 -829.591651 2.3120 BFGS: 9881 20:10:04 -907.750179 1.8936 BFGS: 9882 20:10:04 -907.773571 1.8939 BFGS: 9883 20:10:05 -829.479932 2.3316 BFGS: 9884 20:10:05 -829.606761 2.3093 BFGS: 9885 20:10:05 -907.705721 1.8930 BFGS: 9886 20:10:05 -907.742157 1.8935 BFGS: 9887 20:10:06 -829.539023 2.3213 BFGS: 9888 20:10:06 -829.664784 2.2991 BFGS: 9889 20:10:06 -907.674172 1.8925 BFGS: 9890 20:10:06 -907.711068 1.8930 BFGS: 9891 20:10:06 -829.596882 2.3111 BFGS: 9892 20:10:07 -907.747427 1.8935 BFGS: 9893 20:10:07 -907.770834 1.8939 BFGS: 9894 20:10:07 -829.485185 2.3307 BFGS: 9895 20:10:07 -829.611877 2.3085 BFGS: 9896 20:10:07 -907.702991 1.8929 BFGS: 9897 20:10:08 -907.739460 1.8934 BFGS: 9898 20:10:08 -829.544140 2.3204 BFGS: 9899 20:10:08 -907.775395 1.8939 BFGS: 9900 20:10:08 -829.626366 2.3059 BFGS: 9901 20:10:08 -829.654663 2.3009 BFGS: 9902 20:10:09 -907.679577 1.8926 BFGS: 9903 20:10:09 -907.716444 1.8931 BFGS: 9904 20:10:09 -829.586707 2.3129 BFGS: 9905 20:10:09 -907.752772 1.8936 BFGS: 9906 20:10:09 -907.776173 1.8939 BFGS: 9907 20:10:09 -829.474874 2.3325 BFGS: 9908 20:10:10 -829.601903 2.3102 BFGS: 9909 20:10:10 -907.708262 1.8930 BFGS: 9910 20:10:10 -907.744705 1.8935 BFGS: 9911 20:10:10 -829.534103 2.3221 BFGS: 9912 20:10:10 -829.660061 2.3000 BFGS: 9913 20:10:11 -907.676657 1.8926 BFGS: 9914 20:10:11 -907.713562 1.8931 BFGS: 9915 20:10:11 -829.592100 2.3120 BFGS: 9916 20:10:11 -907.749931 1.8936 BFGS: 9917 20:10:11 -907.773349 1.8939 BFGS: 9918 20:10:11 -829.480284 2.3316 BFGS: 9919 20:10:12 -829.607180 2.3093 BFGS: 9920 20:10:12 -907.705440 1.8930 BFGS: 9921 20:10:12 -907.741920 1.8935 BFGS: 9922 20:10:12 -829.539379 2.3212 BFGS: 9923 20:10:12 -829.665206 2.2991 BFGS: 9924 20:10:12 -907.673875 1.8925 BFGS: 9925 20:10:13 -907.710817 1.8930 BFGS: 9926 20:10:13 -829.597243 2.3111 BFGS: 9927 20:10:13 -907.747222 1.8935 BFGS: 9928 20:10:13 -907.770655 1.8938 BFGS: 9929 20:10:13 -829.485443 2.3307 BFGS: 9930 20:10:14 -829.612209 2.3084 BFGS: 9931 20:10:14 -907.702748 1.8929 BFGS: 9932 20:10:14 -907.739264 1.8934 BFGS: 9933 20:10:14 -829.544406 2.3204 BFGS: 9934 20:10:14 -907.775245 1.8939 BFGS: 9935 20:10:14 -829.626672 2.3059 BFGS: 9936 20:10:15 -829.654989 2.3009 BFGS: 9937 20:10:15 -907.679329 1.8926 BFGS: 9938 20:10:15 -907.716243 1.8931 BFGS: 9939 20:10:15 -829.586968 2.3129 BFGS: 9940 20:10:15 -907.752618 1.8936 BFGS: 9941 20:10:16 -907.776046 1.8939 BFGS: 9942 20:10:16 -829.475027 2.3325 BFGS: 9943 20:10:16 -829.602139 2.3102 BFGS: 9944 20:10:16 -907.708069 1.8930 BFGS: 9945 20:10:16 -907.744560 1.8935 BFGS: 9946 20:10:17 -829.534270 2.3221 BFGS: 9947 20:10:17 -829.660312 2.2999 BFGS: 9948 20:10:17 -907.676443 1.8926 BFGS: 9949 20:10:17 -907.713398 1.8931 BFGS: 9950 20:10:17 -829.592282 2.3119 BFGS: 9951 20:10:17 -907.749814 1.8936 BFGS: 9952 20:10:18 -907.773260 1.8939 BFGS: 9953 20:10:18 -829.480357 2.3316 BFGS: 9954 20:10:18 -829.607341 2.3093 BFGS: 9955 20:10:18 -907.705282 1.8930 BFGS: 9956 20:10:18 -907.741811 1.8935 BFGS: 9957 20:10:19 -829.539470 2.3212 BFGS: 9958 20:10:19 -829.665385 2.2990 BFGS: 9959 20:10:19 -907.673696 1.8925 BFGS: 9960 20:10:19 -907.710688 1.8930 BFGS: 9961 20:10:19 -829.597353 2.3111 BFGS: 9962 20:10:19 -907.747141 1.8935 BFGS: 9963 20:10:20 -907.770603 1.8938 BFGS: 9964 20:10:20 -829.485440 2.3307 BFGS: 9965 20:10:20 -829.612300 2.3084 BFGS: 9966 20:10:20 -907.702625 1.8929 BFGS: 9967 20:10:20 -907.739190 1.8934 BFGS: 9968 20:10:21 -829.544426 2.3204 BFGS: 9969 20:10:21 -907.775219 1.8939 BFGS: 9970 20:10:21 -829.626744 2.3059 BFGS: 9971 20:10:21 -829.655084 2.3009 BFGS: 9972 20:10:21 -907.679196 1.8926 BFGS: 9973 20:10:21 -907.716160 1.8931 BFGS: 9974 20:10:22 -829.586992 2.3129 BFGS: 9975 20:10:22 -907.752583 1.8936 BFGS: 9976 20:10:22 -907.776039 1.8939 BFGS: 9977 20:10:22 -829.474939 2.3326 BFGS: 9978 20:10:22 -829.602147 2.3102 BFGS: 9979 20:10:23 -907.707991 1.8930 BFGS: 9980 20:10:23 -907.744531 1.8935 BFGS: 9981 20:10:23 -829.534207 2.3222 BFGS: 9982 20:10:23 -829.660343 2.2999 BFGS: 9983 20:10:23 -907.676343 1.8926 BFGS: 9984 20:10:23 -907.713347 1.8931 BFGS: 9985 20:10:24 -829.592244 2.3120 BFGS: 9986 20:10:24 -907.749812 1.8936 BFGS: 9987 20:10:24 -907.773286 1.8939 BFGS: 9988 20:10:24 -829.480205 2.3317 BFGS: 9989 20:10:24 -829.607287 2.3093 BFGS: 9990 20:10:25 -907.705237 1.8930 BFGS: 9991 20:10:25 -907.741814 1.8935 BFGS: 9992 20:10:25 -829.539345 2.3213 BFGS: 9993 20:10:25 -829.665356 2.2991 BFGS: 9994 20:10:25 -907.673628 1.8925 BFGS: 9995 20:10:25 -907.710668 1.8930 BFGS: 9996 20:10:26 -829.597254 2.3111 BFGS: 9997 20:10:26 -907.747170 1.8935 BFGS: 9998 20:10:26 -907.770659 1.8938 BFGS: 9999 20:10:26 -829.485230 2.3308 BFGS: 10000 20:10:26 -829.612187 2.3085 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.1552496165663877 eV/Angstrom Maximum stress component: 0.14384414132655773 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 = [[6.57576180e-02 9.34242382e-01 1.30770891e-01] [6.57576180e-02 1.31515236e-01 1.30770891e-01] [8.68484764e-01 9.34242382e-01 1.30770891e-01] [9.34242382e-01 6.57576180e-02 8.69229109e-01] [1.31515236e-01 6.57576180e-02 8.69229109e-01] [9.34242382e-01 8.68484764e-01 8.69229109e-01] [7.32424285e-01 2.67575715e-01 4.64104224e-01] [7.32424285e-01 4.64848569e-01 4.64104224e-01] [5.35151431e-01 2.67575715e-01 4.64104224e-01] [6.00909049e-01 3.99090951e-01 2.02562442e-01] [7.98181903e-01 3.99090951e-01 2.02562442e-01] [6.00909049e-01 2.01818097e-01 2.02562442e-01] [3.99090951e-01 6.00909049e-01 7.97437558e-01] [3.99090951e-01 7.98181903e-01 7.97437558e-01] [2.01818097e-01 6.00909049e-01 7.97437558e-01] [2.67575715e-01 7.32424285e-01 5.35895776e-01] [4.64848569e-01 7.32424285e-01 5.35895776e-01] [2.67575715e-01 5.35151431e-01 5.35895776e-01] [1.13527155e-01 8.86472845e-01 7.44398457e-02] [1.13527155e-01 2.27054311e-01 7.44398457e-02] [7.72945689e-01 8.86472845e-01 7.44398457e-02] [8.86472845e-01 1.13527155e-01 9.25560154e-01] [2.27054311e-01 1.13527155e-01 9.25560154e-01] [8.86472845e-01 7.72945689e-01 9.25560154e-01] [7.80193822e-01 2.19806178e-01 4.07773179e-01] [7.80193822e-01 5.60387644e-01 4.07773179e-01] [4.39612356e-01 2.19806178e-01 4.07773179e-01] [5.53139511e-01 4.46860489e-01 2.58893488e-01] [8.93720977e-01 4.46860489e-01 2.58893488e-01] [5.53139511e-01 1.06279023e-01 2.58893488e-01] [4.46860489e-01 5.53139511e-01 7.41106512e-01] [4.46860489e-01 8.93720977e-01 7.41106512e-01] [1.06279023e-01 5.53139511e-01 7.41106512e-01] [2.19806178e-01 7.80193822e-01 5.92226821e-01] [5.60387644e-01 7.80193822e-01 5.92226821e-01] [2.19806178e-01 4.39612356e-01 5.92226821e-01] [6.87671530e-01 1.26569664e-01 1.56147271e-01] [8.73430336e-01 5.61101865e-01 1.56147271e-01] [4.38898135e-01 3.12328470e-01 1.56147271e-01] [1.26569664e-01 6.87671530e-01 8.43852729e-01] [5.61101865e-01 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4.48184933e-01 2.15524962e+00] [-1.27464537e-01 -1.11714492e+00 2.15524962e+00] [-9.03743612e-01 6.68959987e-01 2.15524962e+00] [-1.27464537e-01 1.11714492e+00 -2.15524962e+00] [-9.03743612e-01 -6.68959987e-01 -2.15524962e+00] [ 1.03120815e+00 -4.48184933e-01 -2.15524962e+00] [ 1.03120815e+00 4.48184933e-01 2.15524962e+00] [-1.27464537e-01 -1.11714492e+00 2.15524962e+00] [-9.03743612e-01 6.68959987e-01 2.15524962e+00] [-4.03799415e-01 -1.07304364e+00 -2.11335684e+00] [ 1.13118276e+00 1.86821269e-01 -2.11335684e+00] [-7.27383344e-01 8.86222371e-01 -2.11335684e+00] [-7.27383344e-01 -8.86222371e-01 2.11335684e+00] [-4.03799415e-01 1.07304364e+00 2.11335684e+00] [ 1.13118276e+00 -1.86821269e-01 2.11335684e+00] [-4.03799415e-01 -1.07304364e+00 -2.11335684e+00] [ 1.13118276e+00 1.86821269e-01 -2.11335684e+00] [-7.27383344e-01 8.86222371e-01 -2.11335684e+00] [-7.27383344e-01 -8.86222371e-01 2.11335684e+00] [-4.03799415e-01 1.07304364e+00 2.11335684e+00] [ 1.13118276e+00 -1.86821269e-01 2.11335684e+00] [-4.03799415e-01 -1.07304364e+00 -2.11335684e+00] [ 1.13118276e+00 1.86821269e-01 -2.11335684e+00] [-7.27383344e-01 8.86222371e-01 -2.11335684e+00] [-7.27383344e-01 -8.86222371e-01 2.11335684e+00] [-4.03799415e-01 1.07304364e+00 2.11335684e+00] [ 1.13118276e+00 -1.86821269e-01 2.11335684e+00] [ 4.03799415e-01 1.07304364e+00 2.11335684e+00] [-1.13118276e+00 -1.86821269e-01 2.11335684e+00] [ 7.27383344e-01 -8.86222371e-01 2.11335684e+00] [ 7.27383344e-01 8.86222371e-01 -2.11335684e+00] [ 4.03799415e-01 -1.07304364e+00 -2.11335684e+00] [-1.13118276e+00 1.86821269e-01 -2.11335684e+00] [ 4.03799415e-01 1.07304364e+00 2.11335684e+00] [-1.13118276e+00 -1.86821269e-01 2.11335684e+00] [ 7.27383344e-01 -8.86222371e-01 2.11335684e+00] [ 7.27383344e-01 8.86222371e-01 -2.11335684e+00] [ 4.03799415e-01 -1.07304364e+00 -2.11335684e+00] [-1.13118276e+00 1.86821269e-01 -2.11335684e+00] [ 4.03799415e-01 1.07304364e+00 2.11335684e+00] [-1.13118276e+00 -1.86821269e-01 2.11335684e+00] [ 7.27383344e-01 -8.86222371e-01 2.11335684e+00] [ 7.27383344e-01 8.86222371e-01 -2.11335684e+00] [ 4.03799415e-01 -1.07304364e+00 -2.11335684e+00] [-1.13118276e+00 1.86821269e-01 -2.11335684e+00] [ 5.15247173e-01 -1.36930609e-01 5.18428854e-01] [-1.39038201e-01 5.14682446e-01 5.18428854e-01] [-3.76208972e-01 -3.77751837e-01 5.18428854e-01] [-3.76208972e-01 3.77751837e-01 -5.18428854e-01] [ 5.15247173e-01 1.36930609e-01 -5.18428854e-01] [-1.39038201e-01 -5.14682446e-01 -5.18428854e-01] [ 5.15247173e-01 -1.36930609e-01 5.18428854e-01] [-1.39038201e-01 5.14682446e-01 5.18428854e-01] [-3.76208972e-01 -3.77751837e-01 5.18428854e-01] [-3.76208972e-01 3.77751837e-01 -5.18428854e-01] [ 5.15247173e-01 1.36930609e-01 -5.18428854e-01] [-1.39038201e-01 -5.14682446e-01 -5.18428854e-01] [ 5.15247173e-01 -1.36930609e-01 5.18428854e-01] [-1.39038201e-01 5.14682446e-01 5.18428854e-01] [-3.76208972e-01 -3.77751837e-01 5.18428854e-01] [-3.76208972e-01 3.77751837e-01 -5.18428854e-01] [ 5.15247173e-01 1.36930609e-01 -5.18428854e-01] [-1.39038201e-01 -5.14682446e-01 -5.18428854e-01] [-5.15247173e-01 1.36930609e-01 -5.18428854e-01] [ 1.39038201e-01 -5.14682446e-01 -5.18428854e-01] [ 3.76208972e-01 3.77751837e-01 -5.18428854e-01] [ 3.76208972e-01 -3.77751837e-01 5.18428854e-01] [-5.15247173e-01 -1.36930609e-01 5.18428854e-01] [ 1.39038201e-01 5.14682446e-01 5.18428854e-01] [-5.15247173e-01 1.36930609e-01 -5.18428854e-01] [ 1.39038201e-01 -5.14682446e-01 -5.18428854e-01] [ 3.76208972e-01 3.77751837e-01 -5.18428854e-01] [ 3.76208972e-01 -3.77751837e-01 5.18428854e-01] [-5.15247173e-01 -1.36930609e-01 5.18428854e-01] [ 1.39038201e-01 5.14682446e-01 5.18428854e-01] [-5.15247173e-01 1.36930609e-01 -5.18428854e-01] [ 1.39038201e-01 -5.14682446e-01 -5.18428854e-01] [ 3.76208972e-01 3.77751837e-01 -5.18428854e-01] [ 3.76208972e-01 -3.77751837e-01 5.18428854e-01] [-5.15247173e-01 -1.36930609e-01 5.18428854e-01] [ 1.39038201e-01 5.14682446e-01 5.18428854e-01] [-3.88466580e-01 -5.46163545e-02 8.56055761e-02] [ 2.41532441e-01 -3.09113750e-01 8.56055761e-02] [ 1.46934140e-01 3.63730104e-01 8.56055761e-02] [ 1.46934140e-01 -3.63730104e-01 -8.56055761e-02] [-3.88466580e-01 5.46163545e-02 -8.56055761e-02] [ 2.41532441e-01 3.09113750e-01 -8.56055761e-02] [-3.88466580e-01 -5.46163545e-02 8.56055761e-02] [ 2.41532441e-01 -3.09113750e-01 8.56055761e-02] [ 1.46934140e-01 3.63730104e-01 8.56055761e-02] [ 1.46934140e-01 -3.63730104e-01 -8.56055761e-02] [-3.88466580e-01 5.46163545e-02 -8.56055761e-02] [ 2.41532441e-01 3.09113750e-01 -8.56055761e-02] [-3.88466580e-01 -5.46163545e-02 8.56055761e-02] [ 2.41532441e-01 -3.09113750e-01 8.56055761e-02] [ 1.46934140e-01 3.63730104e-01 8.56055761e-02] [ 1.46934140e-01 -3.63730104e-01 -8.56055761e-02] [-3.88466580e-01 5.46163545e-02 -8.56055761e-02] [ 2.41532441e-01 3.09113750e-01 -8.56055761e-02] [ 3.88466580e-01 5.46163545e-02 -8.56055761e-02] [-2.41532441e-01 3.09113750e-01 -8.56055761e-02] [-1.46934140e-01 -3.63730104e-01 -8.56055761e-02] [-1.46934140e-01 3.63730104e-01 8.56055761e-02] [ 3.88466580e-01 -5.46163545e-02 8.56055761e-02] [-2.41532441e-01 -3.09113750e-01 8.56055761e-02] [ 3.88466580e-01 5.46163545e-02 -8.56055761e-02] [-2.41532441e-01 3.09113750e-01 -8.56055761e-02] [-1.46934140e-01 -3.63730104e-01 -8.56055761e-02] [-1.46934140e-01 3.63730104e-01 8.56055761e-02] [ 3.88466580e-01 -5.46163545e-02 8.56055761e-02] [-2.41532441e-01 -3.09113750e-01 8.56055761e-02] [ 3.88466580e-01 5.46163545e-02 -8.56055761e-02] [-2.41532441e-01 3.09113750e-01 -8.56055761e-02] [-1.46934140e-01 -3.63730104e-01 -8.56055761e-02] [-1.46934140e-01 3.63730104e-01 8.56055761e-02] [ 3.88466580e-01 -5.46163545e-02 8.56055761e-02] [-2.41532441e-01 -3.09113750e-01 8.56055761e-02]] stress = [ 1.43844141e-01 1.43844141e-01 -3.20164761e-02 1.68938016e-31 9.75367561e-32 5.13907641e-17] energy per atom = -4.608956595287199 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0