element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: MEAM_LAMMPS_JeongLee_2020_PtC__MO_716623333967_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 14:14:46 -1629.764945 1.6831 BFGS: 1 14:14:47 -1633.772192 0.3944 BFGS: 2 14:14:48 -1633.976311 0.1962 BFGS: 3 14:14:49 -1634.082931 0.1645 BFGS: 4 14:14:50 -1634.219519 0.2404 BFGS: 5 14:14:51 -1634.264649 0.1087 BFGS: 6 14:14:53 -1634.277148 0.0865 BFGS: 7 14:14:54 -1634.279669 0.0873 BFGS: 8 14:14:56 -1634.280794 0.0886 BFGS: 9 14:14:57 -1634.281802 0.0900 BFGS: 10 14:14:59 -1634.282796 0.0910 BFGS: 11 14:15:01 -1634.285509 0.0926 BFGS: 12 14:15:02 -1634.292167 0.0950 BFGS: 13 14:15:04 -1634.300472 0.0995 BFGS: 14 14:15:05 -1634.309680 0.1157 BFGS: 15 14:15:07 -1634.319587 0.1278 BFGS: 16 14:15:08 -1634.330005 0.1374 BFGS: 17 14:15:10 -1634.340804 0.1453 BFGS: 18 14:15:11 -1634.351896 0.1520 BFGS: 19 14:15:12 -1634.363220 0.1579 BFGS: 20 14:15:14 -1634.374732 0.1632 BFGS: 21 14:15:15 -1634.386398 0.1680 BFGS: 22 14:15:17 -1634.398194 0.1723 BFGS: 23 14:15:18 -1634.410098 0.1764 BFGS: 24 14:15:19 -1634.422096 0.1802 BFGS: 25 14:15:21 -1634.434174 0.1838 BFGS: 26 14:15:22 -1634.446321 0.1871 BFGS: 27 14:15:24 -1634.458529 0.1904 BFGS: 28 14:15:25 -1634.470788 0.1935 BFGS: 29 14:15:27 -1634.483092 0.1965 BFGS: 30 14:15:31 -1634.495434 0.1994 BFGS: 31 14:15:32 -1634.507808 0.2022 BFGS: 32 14:15:34 -1634.520209 0.2050 BFGS: 33 14:15:35 -1634.532632 0.2077 BFGS: 34 14:15:36 -1634.545071 0.2104 BFGS: 35 14:15:37 -1634.557520 0.2130 BFGS: 36 14:15:39 -1634.569973 0.2157 BFGS: 37 14:15:40 -1634.582381 0.2184 BFGS: 38 14:15:42 -1634.594672 0.2213 BFGS: 39 14:15:44 -1634.606748 0.2246 BFGS: 40 14:15:45 -1634.618450 0.2285 BFGS: 41 14:15:47 -1634.629498 0.2334 BFGS: 42 14:15:49 -1634.639531 0.2395 BFGS: 43 14:15:50 -1634.660324 0.2209 BFGS: 44 14:15:51 -1634.674061 0.2189 BFGS: 45 14:15:53 -1634.687759 0.2176 BFGS: 46 14:15:54 -1634.701475 0.2166 BFGS: 47 14:15:55 -1634.715200 0.2157 BFGS: 48 14:15:57 -1634.728918 0.2147 BFGS: 49 14:15:58 -1634.742592 0.2135 BFGS: 50 14:16:00 -1634.756137 0.2116 BFGS: 51 14:16:02 -1634.769084 0.2078 BFGS: 52 14:16:04 -1634.289434 0.6682 BFGS: 53 14:16:06 -1634.588268 0.4583 BFGS: 54 14:16:08 -1634.737617 0.3106 BFGS: 55 14:16:09 -1634.815564 0.2069 BFGS: 56 14:16:11 -1634.859212 0.1339 BFGS: 57 14:16:12 -1634.886547 0.0903 BFGS: 58 14:16:13 -1634.906145 0.0949 BFGS: 59 14:16:15 -1634.922043 0.0985 BFGS: 60 14:16:16 -1634.936138 0.1013 BFGS: 61 14:16:18 -1634.949335 0.1036 BFGS: 62 14:16:20 -1634.962083 0.1055 BFGS: 63 14:16:21 -1634.974615 0.1071 BFGS: 64 14:16:22 -1634.987052 0.1086 BFGS: 65 14:16:24 -1634.999463 0.1098 BFGS: 66 14:16:25 -1635.011885 0.1110 BFGS: 67 14:16:26 -1635.024339 0.1120 BFGS: 68 14:16:28 -1635.036837 0.1130 BFGS: 69 14:16:30 -1635.049383 0.1139 BFGS: 70 14:16:31 -1635.061982 0.1159 BFGS: 71 14:16:33 -1635.074633 0.1217 BFGS: 72 14:16:34 -1635.087335 0.1271 BFGS: 73 14:16:36 -1635.100088 0.1322 BFGS: 74 14:16:37 -1635.112889 0.1370 BFGS: 75 14:16:39 -1635.125737 0.1416 BFGS: 76 14:16:41 -1635.138629 0.1459 BFGS: 77 14:16:43 -1635.151563 0.1501 BFGS: 78 14:16:44 -1635.164537 0.1540 BFGS: 79 14:16:46 -1635.177549 0.1579 BFGS: 80 14:16:48 -1635.190597 0.1615 BFGS: 81 14:16:50 -1635.203678 0.1651 BFGS: 82 14:16:52 -1635.216792 0.1685 BFGS: 83 14:16:54 -1635.229937 0.1719 BFGS: 84 14:16:56 -1635.243109 0.1751 BFGS: 85 14:16:58 -1635.256309 0.1783 BFGS: 86 14:17:00 -1635.269534 0.1814 BFGS: 87 14:17:01 -1635.282782 0.1844 BFGS: 88 14:17:03 -1635.296053 0.1873 BFGS: 89 14:17:04 -1635.309344 0.1902 BFGS: 90 14:17:06 -1635.322653 0.1930 BFGS: 91 14:17:08 -1635.335980 0.1958 BFGS: 92 14:17:10 -1635.349323 0.1986 BFGS: 93 14:17:11 -1635.362680 0.2013 BFGS: 94 14:17:12 -1635.376050 0.2040 BFGS: 95 14:17:14 -1635.389431 0.2066 BFGS: 96 14:17:16 -1635.402820 0.2092 BFGS: 97 14:17:17 -1635.416217 0.2119 BFGS: 98 14:17:18 -1635.429618 0.2144 BFGS: 99 14:17:20 -1635.443019 0.2170 BFGS: 100 14:17:22 -1635.456420 0.2196 BFGS: 101 14:17:24 -1635.469820 0.2222 BFGS: 102 14:17:25 -1635.483220 0.2248 BFGS: 103 14:17:26 -1635.496619 0.2274 BFGS: 104 14:17:28 -1635.510018 0.2299 BFGS: 105 14:17:30 -1635.523416 0.2325 BFGS: 106 14:17:32 -1635.536814 0.2351 BFGS: 107 14:17:33 -1635.550212 0.2376 BFGS: 108 14:17:35 -1635.563609 0.2402 BFGS: 109 14:17:37 -1635.577007 0.2427 BFGS: 110 14:17:39 -1635.590404 0.2453 BFGS: 111 14:17:41 -1635.603801 0.2478 BFGS: 112 14:17:43 -1635.617197 0.2503 BFGS: 113 14:17:44 -1635.630594 0.2529 BFGS: 114 14:17:45 -1635.643991 0.2554 BFGS: 115 14:17:46 -1635.657388 0.2579 BFGS: 116 14:17:48 -1635.670785 0.2604 BFGS: 117 14:17:50 -1635.684182 0.2629 BFGS: 118 14:17:52 -1635.697579 0.2655 BFGS: 119 14:17:53 -1635.710976 0.2680 BFGS: 120 14:17:55 -1635.724374 0.2705 BFGS: 121 14:17:57 -1635.737772 0.2729 BFGS: 122 14:17:58 -1635.751170 0.2754 BFGS: 123 14:18:01 -1635.764568 0.2779 BFGS: 124 14:18:02 -1635.777967 0.2804 BFGS: 125 14:18:04 -1635.791366 0.2829 BFGS: 126 14:18:06 -1635.804766 0.2853 BFGS: 127 14:18:07 -1635.818166 0.2878 BFGS: 128 14:18:09 -1635.831567 0.2903 BFGS: 129 14:18:11 -1635.844968 0.2927 BFGS: 130 14:18:13 -1635.858370 0.2952 BFGS: 131 14:18:15 -1635.871773 0.2976 BFGS: 132 14:18:16 -1635.885176 0.3000 BFGS: 133 14:18:18 -1635.898580 0.3025 BFGS: 134 14:18:20 -1635.911985 0.3049 BFGS: 135 14:18:21 -1635.925390 0.3073 BFGS: 136 14:18:22 -1635.938797 0.3098 BFGS: 137 14:18:25 -1635.952204 0.3122 BFGS: 138 14:18:26 -1635.965612 0.3146 BFGS: 139 14:18:28 -1635.979021 0.3170 BFGS: 140 14:18:30 -1635.992432 0.3194 BFGS: 141 14:18:32 -1636.005843 0.3218 BFGS: 142 14:18:33 -1636.019255 0.3242 BFGS: 143 14:18:34 -1636.032669 0.3266 BFGS: 144 14:18:36 -1636.046083 0.3290 BFGS: 145 14:18:37 -1636.059499 0.3314 BFGS: 146 14:18:39 -1636.072916 0.3337 BFGS: 147 14:18:39 -1636.086335 0.3361 BFGS: 148 14:18:41 -1636.099754 0.3385 BFGS: 149 14:18:42 -1636.113175 0.3408 BFGS: 150 14:18:43 -1636.126598 0.3432 BFGS: 151 14:18:45 -1636.140022 0.3455 BFGS: 152 14:18:47 -1636.153447 0.3479 BFGS: 153 14:18:48 -1636.166874 0.3502 BFGS: 154 14:18:49 -1636.180302 0.3526 BFGS: 155 14:18:51 -1636.193732 0.3549 BFGS: 156 14:18:53 -1636.207164 0.3572 BFGS: 157 14:18:55 -1636.220597 0.3596 BFGS: 158 14:18:56 -1636.234032 0.3619 BFGS: 159 14:18:58 -1636.247469 0.3642 BFGS: 160 14:19:00 -1636.260908 0.3665 BFGS: 161 14:19:01 -1636.274349 0.3688 BFGS: 162 14:19:03 -1636.287791 0.3711 BFGS: 163 14:19:05 -1636.301235 0.3734 BFGS: 164 14:19:07 -1636.314682 0.3757 BFGS: 165 14:19:08 -1636.328130 0.3780 BFGS: 166 14:19:09 -1636.341580 0.3803 BFGS: 167 14:19:10 -1636.355033 0.3826 BFGS: 168 14:19:12 -1636.368487 0.3848 BFGS: 169 14:19:14 -1636.381944 0.3871 BFGS: 170 14:19:15 -1636.395403 0.3894 BFGS: 171 14:19:17 -1636.408864 0.3916 BFGS: 172 14:19:19 -1636.422328 0.3939 BFGS: 173 14:19:20 -1636.435794 0.3962 BFGS: 174 14:19:22 -1636.449262 0.3984 BFGS: 175 14:19:24 -1636.462733 0.4006 BFGS: 176 14:19:26 -1636.476206 0.4029 BFGS: 177 14:19:27 -1636.489682 0.4051 BFGS: 178 14:19:29 -1636.503161 0.4073 BFGS: 179 14:19:30 -1636.516641 0.4096 BFGS: 180 14:19:32 -1636.530125 0.4118 BFGS: 181 14:19:34 -1636.543611 0.4140 BFGS: 182 14:19:37 -1636.557100 0.4162 BFGS: 183 14:19:38 -1636.570592 0.4184 BFGS: 184 14:19:41 -1636.584087 0.4206 BFGS: 185 14:19:43 -1636.597585 0.4228 BFGS: 186 14:19:44 -1636.611085 0.4250 BFGS: 187 14:19:45 -1636.624589 0.4272 BFGS: 188 14:19:47 -1636.638095 0.4294 BFGS: 189 14:19:49 -1636.651605 0.4316 BFGS: 190 14:19:50 -1636.665117 0.4338 BFGS: 191 14:19:52 -1636.678633 0.4359 BFGS: 192 14:19:53 -1636.692152 0.4381 BFGS: 193 14:19:54 -1636.705675 0.4403 BFGS: 194 14:19:56 -1636.719200 0.4424 BFGS: 195 14:19:58 -1636.732729 0.4446 BFGS: 196 14:20:00 -1636.746262 0.4467 BFGS: 197 14:20:02 -1636.759797 0.4489 BFGS: 198 14:20:04 -1636.773337 0.4510 BFGS: 199 14:20:06 -1636.786880 0.4532 BFGS: 200 14:20:07 -1636.800426 0.4553 BFGS: 201 14:20:09 -1636.813976 0.4574 BFGS: 202 14:20:11 -1636.827530 0.4595 BFGS: 203 14:20:14 -1636.841087 0.4617 BFGS: 204 14:20:16 -1636.854649 0.4638 BFGS: 205 14:20:18 -1636.868214 0.4659 BFGS: 206 14:20:19 -1636.881783 0.4680 BFGS: 207 14:20:21 -1636.895356 0.4701 BFGS: 208 14:20:23 -1636.908933 0.4722 BFGS: 209 14:20:26 -1636.922514 0.4743 BFGS: 210 14:20:29 -1636.936099 0.4764 BFGS: 211 14:20:30 -1636.949688 0.4785 BFGS: 212 14:20:33 -1636.963282 0.4805 BFGS: 213 14:20:35 -1636.976880 0.4826 BFGS: 214 14:20:37 -1636.990482 0.4847 BFGS: 215 14:20:39 -1637.004089 0.4867 BFGS: 216 14:20:40 -1637.017699 0.4888 BFGS: 217 14:20:42 -1637.031315 0.4909 BFGS: 218 14:20:43 -1637.044935 0.4929 BFGS: 219 14:20:45 -1637.058559 0.4950 BFGS: 220 14:20:46 -1637.072189 0.4970 BFGS: 221 14:20:49 -1637.085823 0.4991 BFGS: 222 14:20:51 -1637.099461 0.5011 BFGS: 223 14:20:52 -1637.113105 0.5031 BFGS: 224 14:20:54 -1637.126753 0.5052 BFGS: 225 14:20:56 -1637.140407 0.5072 BFGS: 226 14:20:58 -1637.154065 0.5092 BFGS: 227 14:20:59 -1637.167728 0.5112 BFGS: 228 14:21:01 -1637.181397 0.5132 BFGS: 229 14:21:03 -1637.195071 0.5152 BFGS: 230 14:21:05 -1637.208750 0.5172 BFGS: 231 14:21:07 -1637.222434 0.5192 BFGS: 232 14:21:08 -1637.236123 0.5212 BFGS: 233 14:21:09 -1637.249819 0.5232 BFGS: 234 14:21:11 -1637.263519 0.5252 BFGS: 235 14:21:13 -1637.277225 0.5272 BFGS: 236 14:21:15 -1637.290937 0.5292 BFGS: 237 14:21:17 -1637.304654 0.5311 BFGS: 238 14:21:19 -1637.318377 0.5331 BFGS: 239 14:21:20 -1637.332106 0.5351 BFGS: 240 14:21:23 -1637.345841 0.5370 BFGS: 241 14:21:24 -1637.359582 0.5390 BFGS: 242 14:21:27 -1637.373329 0.5409 BFGS: 243 14:21:30 -1637.387081 0.5429 BFGS: 244 14:21:31 -1637.400840 0.5448 BFGS: 245 14:21:32 -1637.414605 0.5468 BFGS: 246 14:21:35 -1637.428377 0.5487 BFGS: 247 14:21:36 -1637.442155 0.5506 BFGS: 248 14:21:39 -1637.455939 0.5526 BFGS: 249 14:21:41 -1637.469730 0.5545 BFGS: 250 14:21:42 -1637.483527 0.5564 BFGS: 251 14:21:44 -1637.497331 0.5583 BFGS: 252 14:21:46 -1637.511141 0.5602 BFGS: 253 14:21:47 -1637.524958 0.5621 BFGS: 254 14:21:48 -1637.538783 0.5641 BFGS: 255 14:21:50 -1637.552614 0.5660 BFGS: 256 14:21:53 -1637.566452 0.5678 BFGS: 257 14:21:54 -1637.580297 0.5697 BFGS: 258 14:21:57 -1637.594149 0.5716 BFGS: 259 14:21:59 -1637.608008 0.5735 BFGS: 260 14:22:01 -1637.621875 0.5754 BFGS: 261 14:22:03 -1637.635749 0.5773 BFGS: 262 14:22:06 -1637.649630 0.5791 BFGS: 263 14:22:08 -1637.663519 0.5810 BFGS: 264 14:22:10 -1637.677416 0.5829 BFGS: 265 14:22:12 -1637.691320 0.5847 BFGS: 266 14:22:15 -1637.705232 0.5866 BFGS: 267 14:22:16 -1637.719152 0.5884 BFGS: 268 14:22:19 -1637.733080 0.5903 BFGS: 269 14:22:20 -1637.747015 0.5921 BFGS: 270 14:22:22 -1637.760959 0.5940 BFGS: 271 14:22:24 -1637.774911 0.5958 BFGS: 272 14:22:26 -1637.788871 0.5976 BFGS: 273 14:22:28 -1637.802839 0.5995 BFGS: 274 14:22:30 -1637.816816 0.6013 BFGS: 275 14:22:32 -1637.830801 0.6031 BFGS: 276 14:22:34 -1637.844795 0.6049 BFGS: 277 14:22:36 -1637.858797 0.6067 BFGS: 278 14:22:38 -1637.872809 0.6086 BFGS: 279 14:22:40 -1637.886829 0.6104 BFGS: 280 14:22:42 -1637.900857 0.6122 BFGS: 281 14:22:44 -1637.914895 0.6140 BFGS: 282 14:22:46 -1637.928942 0.6158 BFGS: 283 14:22:48 -1637.942998 0.6176 BFGS: 284 14:22:50 -1637.957063 0.6193 BFGS: 285 14:22:52 -1637.971138 0.6211 BFGS: 286 14:22:55 -1637.985222 0.6229 BFGS: 287 14:22:57 -1637.999315 0.6247 BFGS: 288 14:22:59 -1638.013419 0.6265 BFGS: 289 14:23:01 -1638.027531 0.6282 BFGS: 290 14:23:03 -1638.041654 0.6300 BFGS: 291 14:23:04 -1638.055786 0.6318 BFGS: 292 14:23:06 -1638.069929 0.6335 BFGS: 293 14:23:08 -1638.084081 0.6353 BFGS: 294 14:23:09 -1638.098244 0.6370 BFGS: 295 14:23:11 -1638.112416 0.6388 BFGS: 296 14:23:12 -1638.126600 0.6405 BFGS: 297 14:23:14 -1638.140793 0.6423 BFGS: 298 14:23:16 -1638.154997 0.6440 BFGS: 299 14:23:18 -1638.169212 0.6457 BFGS: 300 14:23:20 -1638.183437 0.6475 BFGS: 301 14:23:22 -1638.197673 0.6492 BFGS: 302 14:23:23 -1638.211920 0.6509 BFGS: 303 14:23:24 -1638.226179 0.6526 BFGS: 304 14:23:26 -1638.240448 0.6543 BFGS: 305 14:23:28 -1638.254728 0.6561 BFGS: 306 14:23:30 -1638.269020 0.6578 BFGS: 307 14:23:32 -1638.283323 0.6595 BFGS: 308 14:23:34 -1638.297637 0.6612 BFGS: 309 14:23:37 -1638.311963 0.6629 BFGS: 310 14:23:39 -1638.326301 0.6646 BFGS: 311 14:23:41 -1638.340651 0.6663 BFGS: 312 14:23:43 -1638.355012 0.6680 BFGS: 313 14:23:44 -1638.369385 0.6696 BFGS: 314 14:23:46 -1638.383771 0.6713 BFGS: 315 14:23:48 -1638.398169 0.6730 BFGS: 316 14:23:49 -1638.412578 0.6747 BFGS: 317 14:23:51 -1638.427001 0.6764 BFGS: 318 14:23:53 -1638.441436 0.6780 BFGS: 319 14:23:54 -1638.455883 0.6797 BFGS: 320 14:23:56 -1638.470343 0.6814 BFGS: 321 14:23:57 -1638.484816 0.6830 BFGS: 322 14:23:59 -1638.499301 0.6847 BFGS: 323 14:24:00 -1638.513800 0.6863 BFGS: 324 14:24:02 -1638.528312 0.6880 BFGS: 325 14:24:03 -1638.542837 0.6897 BFGS: 326 14:24:05 -1638.557375 0.6913 BFGS: 327 14:24:07 -1638.571927 0.6929 BFGS: 328 14:24:09 -1638.586492 0.6946 BFGS: 329 14:24:11 -1638.601070 0.6962 BFGS: 330 14:24:12 -1638.615663 0.6979 BFGS: 331 14:24:14 -1638.630269 0.6995 BFGS: 332 14:24:16 -1638.644889 0.7011 BFGS: 333 14:24:17 -1638.659523 0.7028 BFGS: 334 14:24:19 -1638.674171 0.7044 BFGS: 335 14:24:20 -1638.688834 0.7060 BFGS: 336 14:24:22 -1638.703510 0.7076 BFGS: 337 14:24:23 -1638.718202 0.7092 BFGS: 338 14:24:24 -1638.732907 0.7109 BFGS: 339 14:24:25 -1638.747627 0.7125 BFGS: 340 14:24:27 -1638.762362 0.7141 BFGS: 341 14:24:28 -1638.777112 0.7157 BFGS: 342 14:24:30 -1638.791877 0.7173 BFGS: 343 14:24:31 -1638.806656 0.7189 BFGS: 344 14:24:32 -1638.821451 0.7205 BFGS: 345 14:24:34 -1638.836261 0.7221 BFGS: 346 14:24:35 -1638.851086 0.7237 BFGS: 347 14:24:37 -1638.865927 0.7253 BFGS: 348 14:24:38 -1638.880783 0.7269 BFGS: 349 14:24:40 -1638.895655 0.7285 BFGS: 350 14:24:42 -1638.910542 0.7301 BFGS: 351 14:24:43 -1638.925445 0.7316 BFGS: 352 14:24:44 -1638.940364 0.7332 BFGS: 353 14:24:45 -1638.955299 0.7348 BFGS: 354 14:24:47 -1638.970250 0.7364 BFGS: 355 14:24:48 -1638.985217 0.7380 BFGS: 356 14:24:50 -1639.000201 0.7395 BFGS: 357 14:24:51 -1639.015200 0.7411 BFGS: 358 14:24:52 -1639.030216 0.7427 BFGS: 359 14:24:54 -1639.045249 0.7442 BFGS: 360 14:24:56 -1639.060298 0.7458 BFGS: 361 14:24:57 -1639.075364 0.7474 BFGS: 362 14:24:58 -1639.090447 0.7489 BFGS: 363 14:25:00 -1639.105546 0.7505 BFGS: 364 14:25:02 -1639.120662 0.7521 BFGS: 365 14:25:03 -1639.135796 0.7536 BFGS: 366 14:25:05 -1639.150946 0.7552 BFGS: 367 14:25:07 -1639.166113 0.7567 BFGS: 368 14:25:09 -1639.181298 0.7583 BFGS: 369 14:25:10 -1639.196500 0.7598 BFGS: 370 14:25:11 -1639.211719 0.7614 BFGS: 371 14:25:13 -1639.226956 0.7629 BFGS: 372 14:25:15 -1639.242210 0.7645 BFGS: 373 14:25:16 -1639.257482 0.7660 BFGS: 374 14:25:18 -1639.272772 0.7676 BFGS: 375 14:25:20 -1639.288079 0.7691 BFGS: 376 14:25:22 -1639.303403 0.7707 BFGS: 377 14:25:24 -1639.318746 0.7722 BFGS: 378 14:25:26 -1639.334106 0.7738 BFGS: 379 14:25:28 -1639.349485 0.7753 BFGS: 380 14:25:29 -1639.364881 0.7769 BFGS: 381 14:25:31 -1639.380295 0.7784 BFGS: 382 14:25:32 -1639.395727 0.7799 BFGS: 383 14:25:33 -1639.411178 0.7815 BFGS: 384 14:25:35 -1639.426646 0.7830 BFGS: 385 14:25:37 -1639.442132 0.7846 BFGS: 386 14:25:38 -1639.457637 0.7861 BFGS: 387 14:25:40 -1639.473160 0.7876 BFGS: 388 14:25:42 -1639.488701 0.7892 BFGS: 389 14:25:43 -1639.504260 0.7907 BFGS: 390 14:25:44 -1639.519838 0.7922 BFGS: 391 14:25:45 -1639.535434 0.7938 BFGS: 392 14:25:46 -1639.551048 0.7953 BFGS: 393 14:25:48 -1639.566680 0.7969 BFGS: 394 14:25:50 -1639.582331 0.7984 BFGS: 395 14:25:51 -1639.597999 0.7999 BFGS: 396 14:25:52 -1639.613686 0.8015 BFGS: 397 14:25:53 -1639.629392 0.8030 BFGS: 398 14:25:54 -1639.645115 0.8045 BFGS: 399 14:25:56 -1639.660857 0.8061 BFGS: 400 14:25:57 -1639.676617 0.8076 BFGS: 401 14:25:59 -1639.692395 0.8092 BFGS: 402 14:26:01 -1639.708191 0.8107 BFGS: 403 14:26:03 -1639.724005 0.8122 BFGS: 404 14:26:04 -1639.739838 0.8138 BFGS: 405 14:26:06 -1639.755688 0.8153 BFGS: 406 14:26:07 -1639.771556 0.8169 BFGS: 407 14:26:10 -1639.787442 0.8184 BFGS: 408 14:26:12 -1639.803345 0.8200 BFGS: 409 14:26:13 -1639.819267 0.8215 BFGS: 410 14:26:14 -1639.835205 0.8231 BFGS: 411 14:26:16 -1639.851162 0.8246 BFGS: 412 14:26:18 -1639.867136 0.8262 BFGS: 413 14:26:20 -1639.883127 0.8277 BFGS: 414 14:26:22 -1639.899135 0.8293 BFGS: 415 14:26:23 -1639.915160 0.8308 BFGS: 416 14:26:26 -1639.931202 0.8324 BFGS: 417 14:26:27 -1639.947261 0.8340 BFGS: 418 14:26:29 -1639.963337 0.8355 BFGS: 419 14:26:31 -1639.979429 0.8371 BFGS: 420 14:26:33 -1639.995537 0.8387 BFGS: 421 14:26:35 -1640.011662 0.8402 BFGS: 422 14:26:36 -1640.027802 0.8418 BFGS: 423 14:26:37 -1640.043958 0.8434 BFGS: 424 14:26:39 -1640.060130 0.8449 BFGS: 425 14:26:41 -1640.076317 0.8465 BFGS: 426 14:26:43 -1640.092520 0.8481 BFGS: 427 14:26:46 -1640.108737 0.8497 BFGS: 428 14:26:48 -1640.124969 0.8513 BFGS: 429 14:26:49 -1640.141215 0.8529 BFGS: 430 14:26:51 -1640.157476 0.8545 BFGS: 431 14:26:52 -1640.173750 0.8561 BFGS: 432 14:26:54 -1640.190038 0.8577 BFGS: 433 14:26:56 -1640.206339 0.8593 BFGS: 434 14:26:57 -1640.222653 0.8609 BFGS: 435 14:26:59 -1640.238980 0.8625 BFGS: 436 14:27:01 -1640.255320 0.8641 BFGS: 437 14:27:02 -1640.271671 0.8658 BFGS: 438 14:27:04 -1640.288034 0.8674 BFGS: 439 14:27:06 -1640.304408 0.8690 BFGS: 440 14:27:07 -1640.320793 0.8707 BFGS: 441 14:27:09 -1640.337188 0.8723 BFGS: 442 14:27:10 -1640.353594 0.8740 BFGS: 443 14:27:12 -1640.370009 0.8756 BFGS: 444 14:27:14 -1640.386433 0.8773 BFGS: 445 14:27:15 -1640.402866 0.8789 BFGS: 446 14:27:17 -1640.419307 0.8806 BFGS: 447 14:27:18 -1640.435756 0.8823 BFGS: 448 14:27:20 -1640.452212 0.8840 BFGS: 449 14:27:21 -1640.468675 0.8856 BFGS: 450 14:27:23 -1640.485144 0.8873 BFGS: 451 14:27:25 -1640.501618 0.8890 BFGS: 452 14:27:26 -1640.518098 0.8907 BFGS: 453 14:27:28 -1640.534581 0.8924 BFGS: 454 14:27:30 -1640.551069 0.8942 BFGS: 455 14:27:31 -1640.567559 0.8959 BFGS: 456 14:27:34 -1640.584052 0.8976 BFGS: 457 14:27:36 -1640.600547 0.8994 BFGS: 458 14:27:38 -1640.617043 0.9011 BFGS: 459 14:27:40 -1640.633539 0.9029 BFGS: 460 14:27:42 -1640.650034 0.9046 BFGS: 461 14:27:44 -1640.666528 0.9064 BFGS: 462 14:27:47 -1640.683021 0.9082 BFGS: 463 14:27:48 -1640.699510 0.9100 BFGS: 464 14:27:50 -1640.715996 0.9117 BFGS: 465 14:27:51 -1640.732478 0.9135 BFGS: 466 14:27:53 -1640.748955 0.9154 BFGS: 467 14:27:54 -1640.765426 0.9172 BFGS: 468 14:27:55 -1640.781889 0.9190 BFGS: 469 14:27:57 -1640.798345 0.9208 BFGS: 470 14:27:58 -1640.814792 0.9227 BFGS: 471 14:28:01 -1640.831230 0.9246 BFGS: 472 14:28:03 -1640.847656 0.9264 BFGS: 473 14:28:06 -1640.864071 0.9283 BFGS: 474 14:28:07 -1640.880473 0.9302 BFGS: 475 14:28:10 -1640.896861 0.9321 BFGS: 476 14:28:13 -1640.913233 0.9340 BFGS: 477 14:28:15 -1640.929589 0.9359 BFGS: 478 14:28:16 -1640.945928 0.9379 BFGS: 479 14:28:19 -1640.962248 0.9398 BFGS: 480 14:28:21 -1640.978548 0.9418 BFGS: 481 14:28:23 -1640.994827 0.9437 BFGS: 482 14:28:25 -1641.011083 0.9457 BFGS: 483 14:28:27 -1641.027316 0.9477 BFGS: 484 14:28:31 -1641.043523 0.9497 BFGS: 485 14:28:34 -1641.059703 0.9517 BFGS: 486 14:28:35 -1641.075855 0.9538 BFGS: 487 14:28:37 -1641.091978 0.9558 BFGS: 488 14:28:39 -1641.108069 0.9579 BFGS: 489 14:28:41 -1641.124128 0.9599 BFGS: 490 14:28:43 -1641.140153 0.9620 BFGS: 491 14:28:45 -1641.156141 0.9641 BFGS: 492 14:28:46 -1641.172092 0.9662 BFGS: 493 14:28:48 -1641.188004 0.9684 BFGS: 494 14:28:50 -1641.203875 0.9705 BFGS: 495 14:28:51 -1641.219703 0.9727 BFGS: 496 14:28:54 -1641.235486 0.9748 BFGS: 497 14:28:54 -1641.251223 0.9770 BFGS: 498 14:28:56 -1641.266911 0.9792 BFGS: 499 14:28:57 -1641.282549 0.9814 BFGS: 500 14:28:58 -1641.298135 0.9836 BFGS: 501 14:29:00 -1641.313667 0.9859 BFGS: 502 14:29:01 -1641.329142 0.9882 BFGS: 503 14:29:03 -1641.344559 0.9904 BFGS: 504 14:29:05 -1641.359915 0.9927 BFGS: 505 14:29:06 -1641.375208 0.9950 BFGS: 506 14:29:08 -1641.390436 0.9974 BFGS: 507 14:29:10 -1641.405597 0.9997 BFGS: 508 14:29:12 -1641.420688 1.0021 BFGS: 509 14:29:13 -1641.435707 1.0045 BFGS: 510 14:29:15 -1641.450651 1.0069 BFGS: 511 14:29:16 -1641.465518 1.0093 BFGS: 512 14:29:19 -1641.480306 1.0117 BFGS: 513 14:29:22 -1641.495012 1.0141 BFGS: 514 14:29:24 -1641.509633 1.0166 BFGS: 515 14:29:26 -1641.524166 1.0191 BFGS: 516 14:29:28 -1641.538610 1.0216 BFGS: 517 14:29:29 -1641.552960 1.0241 BFGS: 518 14:29:31 -1641.567215 1.0267 BFGS: 519 14:29:33 -1641.581371 1.0292 BFGS: 520 14:29:35 -1641.595426 1.0318 BFGS: 521 14:29:38 -1641.609377 1.0344 BFGS: 522 14:29:39 -1641.623220 1.0370 BFGS: 523 14:29:41 -1641.636952 1.0397 BFGS: 524 14:29:43 -1641.650571 1.0423 BFGS: 525 14:29:44 -1641.664073 1.0450 BFGS: 526 14:29:45 -1641.677455 1.0477 BFGS: 527 14:29:47 -1641.690714 1.0504 BFGS: 528 14:29:48 -1641.703846 1.0531 BFGS: 529 14:29:50 -1641.716848 1.0559 BFGS: 530 14:29:52 -1641.729717 1.0587 BFGS: 531 14:29:53 -1641.742449 1.0615 BFGS: 532 14:29:54 -1641.755040 1.0643 BFGS: 533 14:29:55 -1641.767488 1.0671 BFGS: 534 14:29:57 -1641.779788 1.0700 BFGS: 535 14:29:58 -1641.791937 1.0729 BFGS: 536 14:30:00 -1641.803931 1.0758 BFGS: 537 14:30:01 -1641.815766 1.0787 BFGS: 538 14:30:02 -1641.827438 1.0816 BFGS: 539 14:30:04 -1641.838945 1.0846 BFGS: 540 14:30:05 -1641.850281 1.0876 BFGS: 541 14:30:07 -1641.861442 1.0906 BFGS: 542 14:30:08 -1641.872426 1.0936 BFGS: 543 14:30:11 -1641.883227 1.0967 BFGS: 544 14:30:13 -1641.893842 1.0997 BFGS: 545 14:30:15 -1641.904267 1.1028 BFGS: 546 14:30:18 -1641.914497 1.1059 BFGS: 547 14:30:20 -1641.924528 1.1090 BFGS: 548 14:30:21 -1641.934356 1.1122 BFGS: 549 14:30:22 -1641.943977 1.1154 BFGS: 550 14:30:24 -1641.953386 1.1185 BFGS: 551 14:30:26 -1641.962579 1.1218 BFGS: 552 14:30:27 -1641.971552 1.1250 BFGS: 553 14:30:29 -1641.980301 1.1282 BFGS: 554 14:30:30 -1641.988821 1.1315 BFGS: 555 14:30:32 -1641.997107 1.1348 BFGS: 556 14:30:34 -1642.005155 1.1381 BFGS: 557 14:30:35 -1642.012961 1.1414 BFGS: 558 14:30:37 -1642.020521 1.1448 BFGS: 559 14:30:38 -1642.027829 1.1481 BFGS: 560 14:30:40 -1642.034882 1.1515 BFGS: 561 14:30:43 -1642.041675 1.1549 BFGS: 562 14:30:45 -1642.048204 1.1583 BFGS: 563 14:30:46 -1642.054464 1.1618 BFGS: 564 14:30:48 -1642.060451 1.1652 BFGS: 565 14:30:49 -1642.066162 1.1687 BFGS: 566 14:30:51 -1642.071591 1.1722 BFGS: 567 14:30:52 -1642.076735 1.1757 BFGS: 568 14:30:53 -1642.081590 1.1792 BFGS: 569 14:30:54 -1642.086152 1.1827 BFGS: 570 14:30:56 -1642.090419 1.1862 BFGS: 571 14:30:57 -1642.094386 1.1898 BFGS: 572 14:30:59 -1642.098050 1.1934 BFGS: 573 14:31:00 -1642.101410 1.1969 BFGS: 574 14:31:01 -1642.104463 1.2005 BFGS: 575 14:31:03 -1642.107208 1.2041 BFGS: 576 14:31:04 -1642.109645 1.2077 BFGS: 577 14:31:06 -1642.111775 1.2113 BFGS: 578 14:31:07 -1642.113600 1.2149 BFGS: 579 14:31:09 -1642.115125 1.2185 BFGS: 580 14:31:10 -1642.116359 1.2221 BFGS: 581 14:31:12 -1642.117317 1.2256 BFGS: 582 14:31:13 -1642.118019 1.2292 BFGS: 583 14:31:14 -1642.118498 1.2327 BFGS: 584 14:31:16 -1642.118750 1.2351 BFGS: 585 14:31:18 -1642.118873 1.2368 BFGS: 586 14:31:20 -1642.118952 1.2376 BFGS: 587 14:31:22 -1642.119102 1.2382 BFGS: 588 14:31:24 -1642.119219 1.2377 BFGS: 589 14:31:26 -1642.119291 1.2364 BFGS: 590 14:31:28 -1642.119316 1.2356 BFGS: 591 14:31:30 -1642.119328 1.2350 BFGS: 592 14:31:32 -1642.119333 1.2347 BFGS: 593 14:31:34 -1642.119335 1.2345 BFGS: 594 14:31:35 -1642.119335 1.2344 BFGS: 595 14:31:37 -1642.119337 1.2342 BFGS: 596 14:31:39 -1642.119338 1.2342 BFGS: 597 14:31:41 -1642.119342 1.2340 BFGS: 598 14:31:43 -1642.119350 1.2338 BFGS: 599 14:31:45 -1642.119371 1.2336 BFGS: 600 14:31:47 -1642.119423 1.2332 BFGS: 601 14:31:49 -1642.119559 1.2325 BFGS: 602 14:31:51 -1642.119911 1.2314 BFGS: 603 14:31:52 -1642.120830 1.2295 BFGS: 604 14:31:54 -1642.123225 1.2261 BFGS: 605 14:31:56 -1642.129472 1.2196 BFGS: 606 14:31:58 -1642.142648 1.2098 BFGS: 607 14:31:59 -1642.163351 1.1982 BFGS: 608 14:32:01 -1642.193052 1.1846 BFGS: 609 14:32:02 -1642.232053 1.1692 BFGS: 610 14:32:04 -1642.280070 1.1521 BFGS: 611 14:32:07 -1642.336560 1.1334 BFGS: 612 14:32:09 -1642.400888 1.1133 BFGS: 613 14:32:10 -1642.472396 1.0920 BFGS: 614 14:32:11 -1642.550429 1.0694 BFGS: 615 14:32:13 -1642.634337 1.0457 BFGS: 616 14:32:14 -1642.723476 1.0210 BFGS: 617 14:32:16 -1642.817196 0.9954 BFGS: 618 14:32:18 -1642.914850 0.9689 BFGS: 619 14:32:20 -1643.015785 0.9417 BFGS: 620 14:32:22 -1643.119346 0.9136 BFGS: 621 14:32:25 -1643.224881 0.8849 BFGS: 622 14:32:26 -1643.331740 0.8589 BFGS: 623 14:32:28 -1643.439290 0.8355 BFGS: 624 14:32:30 -1643.546909 0.8107 BFGS: 625 14:32:31 -1643.654003 0.7846 BFGS: 626 14:32:33 -1643.760001 0.7573 BFGS: 627 14:32:33 -1643.864367 0.7288 BFGS: 628 14:32:35 -1643.966592 0.6994 BFGS: 629 14:32:36 -1644.066210 0.6690 BFGS: 630 14:32:37 -1644.162788 0.6378 BFGS: 631 14:32:39 -1644.255932 0.6059 BFGS: 632 14:32:43 -1644.345284 0.5732 BFGS: 633 14:32:47 -1644.430520 0.5399 BFGS: 634 14:32:48 -1644.511348 0.5060 BFGS: 635 14:32:50 -1644.587507 0.4717 BFGS: 636 14:32:52 -1644.658771 0.4369 BFGS: 637 14:32:54 -1644.724944 0.4018 BFGS: 638 14:32:56 -1644.785854 0.3663 BFGS: 639 14:32:58 -1644.841359 0.3305 BFGS: 640 14:33:00 -1644.891334 0.2945 BFGS: 641 14:33:02 -1644.935680 0.2583 BFGS: 642 14:33:04 -1644.974314 0.2219 BFGS: 643 14:33:08 -1645.007174 0.1855 BFGS: 644 14:33:10 -1645.034220 0.1490 BFGS: 645 14:33:12 -1645.055430 0.1124 BFGS: 646 14:33:14 -1645.070803 0.0760 BFGS: 647 14:33:16 -1645.080363 0.0397 BFGS: 648 14:33:18 -1645.084184 0.0075 BFGS: 649 14:33:20 -1645.084288 0.0032 BFGS: 650 14:33:22 -1645.084303 0.0029 BFGS: 651 14:33:24 -1645.084347 0.0017 BFGS: 652 14:33:25 -1645.084351 0.0005 BFGS: 653 14:33:27 -1645.084351 0.0001 BFGS: 654 14:33:29 -1645.084351 0.0000 BFGS: 655 14:33:31 -1645.084351 0.0000 BFGS: 656 14:33:33 -1645.084351 0.0000 BFGS: 657 14:33:35 -1645.084351 0.0000 BFGS: 658 14:33:37 -1645.084351 0.0000 BFGS: 659 14:33:39 -1645.084351 0.0000 BFGS: 660 14:33:41 -1645.084351 0.0000 Minimization converged after 660 steps. Maximum force component: 3.486584257435285e-09 eV/Angstrom Maximum stress component: 3.038700394406172e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 5.16592472e-02 7.34867270e-01] [0.00000000e+00 9.48340753e-01 7.34867270e-01] [1.09948020e-33 5.16592472e-02 2.65132730e-01] [0.00000000e+00 9.48340753e-01 2.65132730e-01] [7.34867270e-01 1.00000000e+00 5.16592472e-02] [7.34867270e-01 1.00000000e+00 9.48340753e-01] [2.65132730e-01 1.00000000e+00 5.16592472e-02] [2.65132730e-01 1.00000000e+00 9.48340753e-01] [5.16592472e-02 7.34867270e-01 0.00000000e+00] [9.48340753e-01 7.34867270e-01 0.00000000e+00] [5.16592472e-02 2.65132730e-01 9.74684031e-34] [9.48340753e-01 2.65132730e-01 0.00000000e+00] [0.00000000e+00 5.51659247e-01 2.34867270e-01] [0.00000000e+00 4.48340753e-01 2.34867270e-01] [2.17989120e-33 5.51659247e-01 7.65132730e-01] [4.63259591e-34 4.48340753e-01 7.65132730e-01] [7.34867270e-01 5.00000000e-01 5.51659247e-01] [7.34867270e-01 5.00000000e-01 4.48340753e-01] [2.65132730e-01 5.00000000e-01 5.51659247e-01] [2.65132730e-01 5.00000000e-01 4.48340753e-01] [5.16592472e-02 2.34867270e-01 5.00000000e-01] [9.48340753e-01 2.34867270e-01 5.00000000e-01] [5.16592472e-02 7.65132730e-01 5.00000000e-01] [9.48340753e-01 7.65132730e-01 5.00000000e-01] [5.00000000e-01 5.16592472e-02 2.34867270e-01] [5.00000000e-01 9.48340753e-01 2.34867270e-01] [5.00000000e-01 5.16592472e-02 7.65132730e-01] [5.00000000e-01 9.48340753e-01 7.65132730e-01] [2.34867270e-01 1.00000000e+00 5.51659247e-01] [2.34867270e-01 1.00000000e+00 4.48340753e-01] [7.65132730e-01 1.00000000e+00 5.51659247e-01] [7.65132730e-01 1.00000000e+00 4.48340753e-01] [5.51659247e-01 7.34867270e-01 5.00000000e-01] [4.48340753e-01 7.34867270e-01 5.00000000e-01] 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-4.13622396e-10] [ 2.10060488e-49 1.83934405e-10 -4.13622396e-10] [-2.10060488e-49 -1.83934405e-10 4.13622396e-10] [ 2.10060488e-49 1.83934405e-10 4.13622396e-10] [-4.13622396e-10 -3.33573097e-33 -1.83934405e-10] [-4.13622396e-10 -4.88474355e-48 1.83934405e-10] [ 4.13622396e-10 5.33716956e-32 -1.83934405e-10] [ 4.13622396e-10 -5.33716956e-32 1.83934405e-10] [-1.83934405e-10 -4.13622396e-10 3.87778726e-32] [ 1.83934405e-10 -4.13622396e-10 -5.33716956e-32] [-1.83934405e-10 4.13622396e-10 6.67146195e-33] [ 1.83934405e-10 4.13622396e-10 -1.60115087e-31] [-2.10060488e-49 -1.83934405e-10 -4.13622396e-10] [ 2.10060488e-49 1.83934405e-10 -4.13622396e-10] [-2.10060488e-49 -1.83934405e-10 4.13622396e-10] [ 2.10060488e-49 1.83934405e-10 4.13622396e-10] [-4.13622396e-10 -4.88474355e-48 -1.83934405e-10] [-4.13622396e-10 -4.88474355e-48 1.83934405e-10] [ 4.13622396e-10 4.88474355e-48 -1.83934405e-10] [ 4.13622396e-10 4.88474355e-48 1.83934405e-10] [-1.83934405e-10 -4.13622396e-10 0.00000000e+00] [ 1.83934405e-10 -4.13622396e-10 0.00000000e+00] [-1.83934405e-10 4.13622396e-10 0.00000000e+00] [ 1.83934405e-10 4.13622396e-10 0.00000000e+00] [ 6.67146195e-33 -1.83934405e-10 -4.13622396e-10] [ 2.10060488e-49 1.83934405e-10 -4.13622396e-10] [ 5.00359646e-32 -1.83934405e-10 4.13622396e-10] [-5.33716956e-32 1.83934405e-10 4.13622396e-10] [-4.13622396e-10 5.33716956e-32 -1.83934405e-10] [-4.13622396e-10 -5.33716956e-32 1.83934405e-10] [ 4.13622396e-10 4.88474355e-48 -1.83934405e-10] [ 4.13622396e-10 -5.08698974e-32 1.83934405e-10] [-1.83934405e-10 -4.13622396e-10 0.00000000e+00] [ 1.83934405e-10 -4.13622396e-10 0.00000000e+00] [-1.83934405e-10 4.13622396e-10 0.00000000e+00] [ 1.83934405e-10 4.13622396e-10 0.00000000e+00] [ 5.33716956e-32 -1.83934405e-10 -4.13622396e-10] [-6.67146195e-32 1.83934405e-10 -4.13622396e-10] [-2.10060488e-49 -1.83934405e-10 4.13622396e-10] [-5.33716956e-32 1.83934405e-10 4.13622396e-10] [-4.13622396e-10 -4.88474355e-48 -1.83934405e-10] [-4.13622396e-10 -4.88474355e-48 1.83934405e-10] [ 4.13622396e-10 4.88474355e-48 -1.83934405e-10] [ 4.13622396e-10 4.88474355e-48 1.83934405e-10] [-1.83934405e-10 -4.13622396e-10 5.33716956e-32] [ 1.83934405e-10 -4.13622396e-10 -5.33716956e-32] [-1.83934405e-10 4.13622396e-10 5.33716956e-32] [ 1.83934405e-10 4.13622396e-10 -5.33716956e-32] [ 9.58604779e-10 1.23687193e-09 1.74658223e-09] [-9.58604779e-10 -1.23687193e-09 1.74658223e-09] [-9.58604779e-10 1.23687193e-09 -1.74658223e-09] [ 9.58604779e-10 -1.23687193e-09 -1.74658223e-09] [ 1.74658223e-09 9.58604779e-10 1.23687193e-09] [ 1.74658223e-09 -9.58604779e-10 -1.23687193e-09] [-1.74658223e-09 -9.58604779e-10 1.23687193e-09] [-1.74658223e-09 9.58604779e-10 -1.23687193e-09] [ 1.23687193e-09 1.74658223e-09 9.58604779e-10] [-1.23687193e-09 1.74658223e-09 -9.58604779e-10] [ 1.23687193e-09 -1.74658223e-09 -9.58604779e-10] [-1.23687193e-09 -1.74658223e-09 9.58604779e-10] [ 9.58604779e-10 1.23687193e-09 1.74658223e-09] [-9.58604779e-10 -1.23687193e-09 1.74658223e-09] [-9.58604779e-10 1.23687193e-09 -1.74658223e-09] [ 9.58604779e-10 -1.23687193e-09 -1.74658223e-09] [ 1.74658223e-09 9.58604779e-10 1.23687193e-09] [ 1.74658223e-09 -9.58604779e-10 -1.23687193e-09] [-1.74658223e-09 -9.58604779e-10 1.23687193e-09] [-1.74658223e-09 9.58604779e-10 -1.23687193e-09] [ 1.23687193e-09 1.74658223e-09 9.58604779e-10] [-1.23687193e-09 1.74658223e-09 -9.58604779e-10] [ 1.23687193e-09 -1.74658223e-09 -9.58604779e-10] [-1.23687193e-09 -1.74658223e-09 9.58604779e-10] [ 9.58604779e-10 1.23687193e-09 1.74658223e-09] [-9.58604779e-10 -1.23687193e-09 1.74658223e-09] [-9.58604779e-10 1.23687193e-09 -1.74658223e-09] [ 9.58604779e-10 -1.23687193e-09 -1.74658223e-09] [ 1.74658223e-09 9.58604779e-10 1.23687193e-09] [ 1.74658223e-09 -9.58604779e-10 -1.23687193e-09] [-1.74658223e-09 -9.58604779e-10 1.23687193e-09] [-1.74658223e-09 9.58604779e-10 -1.23687193e-09] [ 1.23687193e-09 1.74658223e-09 9.58604779e-10] [-1.23687193e-09 1.74658223e-09 -9.58604779e-10] [ 1.23687193e-09 -1.74658223e-09 -9.58604779e-10] [-1.23687193e-09 -1.74658223e-09 9.58604779e-10] [ 9.58604779e-10 1.23687193e-09 1.74658223e-09] [-9.58604779e-10 -1.23687193e-09 1.74658223e-09] [-9.58604779e-10 1.23687193e-09 -1.74658223e-09] [ 9.58604779e-10 -1.23687193e-09 -1.74658223e-09] [ 1.74658223e-09 9.58604779e-10 1.23687193e-09] [ 1.74658223e-09 -9.58604779e-10 -1.23687193e-09] [-1.74658223e-09 -9.58604779e-10 1.23687193e-09] [-1.74658223e-09 9.58604779e-10 -1.23687193e-09] [ 1.23687193e-09 1.74658223e-09 9.58604779e-10] [-1.23687193e-09 1.74658223e-09 -9.58604779e-10] [ 1.23687193e-09 -1.74658223e-09 -9.58604779e-10] [-1.23687193e-09 -1.74658223e-09 9.58604779e-10] [-9.58604779e-10 -1.23687193e-09 -1.74658223e-09] [ 9.58604779e-10 1.23687193e-09 -1.74658223e-09] [ 9.58604779e-10 -1.23687193e-09 1.74658223e-09] [-9.58604779e-10 1.23687193e-09 1.74658223e-09] [-1.74658223e-09 -9.58604779e-10 -1.23687193e-09] [-1.74658223e-09 9.58604779e-10 1.23687193e-09] [ 1.74658223e-09 9.58604779e-10 -1.23687193e-09] [ 1.74658223e-09 -9.58604779e-10 1.23687193e-09] [-1.23687193e-09 -1.74658223e-09 -9.58604779e-10] [ 1.23687193e-09 -1.74658223e-09 9.58604779e-10] [-1.23687193e-09 1.74658223e-09 9.58604779e-10] [ 1.23687193e-09 1.74658223e-09 -9.58604779e-10] [-9.58604779e-10 -1.23687193e-09 -1.74658223e-09] [ 9.58604779e-10 1.23687193e-09 -1.74658223e-09] [ 9.58604779e-10 -1.23687193e-09 1.74658223e-09] [-9.58604779e-10 1.23687193e-09 1.74658223e-09] [-1.74658223e-09 -9.58604779e-10 -1.23687193e-09] [-1.74658223e-09 9.58604779e-10 1.23687193e-09] [ 1.74658223e-09 9.58604779e-10 -1.23687193e-09] [ 1.74658223e-09 -9.58604779e-10 1.23687193e-09] [-1.23687193e-09 -1.74658223e-09 -9.58604779e-10] [ 1.23687193e-09 -1.74658223e-09 9.58604779e-10] [-1.23687193e-09 1.74658223e-09 9.58604779e-10] [ 1.23687193e-09 1.74658223e-09 -9.58604779e-10] [-9.58604779e-10 -1.23687193e-09 -1.74658223e-09] [ 9.58604779e-10 1.23687193e-09 -1.74658223e-09] [ 9.58604779e-10 -1.23687193e-09 1.74658223e-09] [-9.58604779e-10 1.23687193e-09 1.74658223e-09] [-1.74658223e-09 -9.58604779e-10 -1.23687193e-09] [-1.74658223e-09 9.58604779e-10 1.23687193e-09] [ 1.74658223e-09 9.58604779e-10 -1.23687193e-09] [ 1.74658223e-09 -9.58604779e-10 1.23687193e-09] [-1.23687193e-09 -1.74658223e-09 -9.58604779e-10] [ 1.23687193e-09 -1.74658223e-09 9.58604779e-10] [-1.23687193e-09 1.74658223e-09 9.58604779e-10] [ 1.23687193e-09 1.74658223e-09 -9.58604779e-10] [-9.58604779e-10 -1.23687193e-09 -1.74658223e-09] [ 9.58604779e-10 1.23687193e-09 -1.74658223e-09] [ 9.58604779e-10 -1.23687193e-09 1.74658223e-09] [-9.58604779e-10 1.23687193e-09 1.74658223e-09] [-1.74658223e-09 -9.58604779e-10 -1.23687193e-09] [-1.74658223e-09 9.58604779e-10 1.23687193e-09] [ 1.74658223e-09 9.58604779e-10 -1.23687193e-09] [ 1.74658223e-09 -9.58604779e-10 1.23687193e-09] [-1.23687193e-09 -1.74658223e-09 -9.58604779e-10] [ 1.23687193e-09 -1.74658223e-09 9.58604779e-10] [-1.23687193e-09 1.74658223e-09 9.58604779e-10] [ 1.23687193e-09 1.74658223e-09 -9.58604779e-10] [ 4.56971676e-10 -8.03161809e-10 -3.48658426e-09] [-4.56971676e-10 8.03161809e-10 -3.48658426e-09] [-4.56971676e-10 -8.03161809e-10 3.48658426e-09] [ 4.56971676e-10 8.03161809e-10 3.48658426e-09] [-3.48658426e-09 4.56971676e-10 -8.03161809e-10] [-3.48658426e-09 -4.56971676e-10 8.03161809e-10] [ 3.48658426e-09 -4.56971676e-10 -8.03161809e-10] [ 3.48658426e-09 4.56971676e-10 8.03161809e-10] [-8.03161809e-10 -3.48658426e-09 4.56971676e-10] [ 8.03161809e-10 -3.48658426e-09 -4.56971676e-10] [-8.03161809e-10 3.48658426e-09 -4.56971676e-10] [ 8.03161809e-10 3.48658426e-09 4.56971676e-10] [ 4.56971676e-10 -8.03161809e-10 -3.48658426e-09] [-4.56971676e-10 8.03161809e-10 -3.48658426e-09] [-4.56971676e-10 -8.03161809e-10 3.48658426e-09] [ 4.56971676e-10 8.03161809e-10 3.48658426e-09] [-3.48658426e-09 4.56971676e-10 -8.03161809e-10] [-3.48658426e-09 -4.56971676e-10 8.03161809e-10] [ 3.48658426e-09 -4.56971676e-10 -8.03161809e-10] [ 3.48658426e-09 4.56971676e-10 8.03161809e-10] [-8.03161809e-10 -3.48658426e-09 4.56971676e-10] [ 8.03161809e-10 -3.48658426e-09 -4.56971676e-10] [-8.03161809e-10 3.48658426e-09 -4.56971676e-10] [ 8.03161809e-10 3.48658426e-09 4.56971676e-10] [ 4.56971676e-10 -8.03161809e-10 -3.48658426e-09] [-4.56971676e-10 8.03161809e-10 -3.48658426e-09] [-4.56971676e-10 -8.03161809e-10 3.48658426e-09] [ 4.56971676e-10 8.03161809e-10 3.48658426e-09] [-3.48658426e-09 4.56971676e-10 -8.03161809e-10] [-3.48658426e-09 -4.56971676e-10 8.03161809e-10] [ 3.48658426e-09 -4.56971676e-10 -8.03161809e-10] [ 3.48658426e-09 4.56971676e-10 8.03161809e-10] [-8.03161809e-10 -3.48658426e-09 4.56971676e-10] [ 8.03161809e-10 -3.48658426e-09 -4.56971676e-10] [-8.03161809e-10 3.48658426e-09 -4.56971676e-10] [ 8.03161809e-10 3.48658426e-09 4.56971676e-10] [ 4.56971676e-10 -8.03161809e-10 -3.48658426e-09] [-4.56971676e-10 8.03161809e-10 -3.48658426e-09] [-4.56971676e-10 -8.03161809e-10 3.48658426e-09] [ 4.56971676e-10 8.03161809e-10 3.48658426e-09] [-3.48658426e-09 4.56971676e-10 -8.03161809e-10] [-3.48658426e-09 -4.56971676e-10 8.03161809e-10] [ 3.48658426e-09 -4.56971676e-10 -8.03161809e-10] [ 3.48658426e-09 4.56971676e-10 8.03161809e-10] [-8.03161809e-10 -3.48658426e-09 4.56971676e-10] [ 8.03161809e-10 -3.48658426e-09 -4.56971676e-10] [-8.03161809e-10 3.48658426e-09 -4.56971676e-10] [ 8.03161809e-10 3.48658426e-09 4.56971676e-10] [-4.56971676e-10 8.03161809e-10 3.48658426e-09] [ 4.56971676e-10 -8.03161809e-10 3.48658426e-09] [ 4.56971676e-10 8.03161809e-10 -3.48658426e-09] [-4.56971676e-10 -8.03161809e-10 -3.48658426e-09] [ 3.48658426e-09 -4.56971676e-10 8.03161809e-10] [ 3.48658426e-09 4.56971676e-10 -8.03161809e-10] [-3.48658426e-09 4.56971676e-10 8.03161809e-10] [-3.48658426e-09 -4.56971676e-10 -8.03161809e-10] [ 8.03161809e-10 3.48658426e-09 -4.56971676e-10] [-8.03161809e-10 3.48658426e-09 4.56971676e-10] [ 8.03161809e-10 -3.48658426e-09 4.56971676e-10] [-8.03161809e-10 -3.48658426e-09 -4.56971676e-10] [-4.56971676e-10 8.03161809e-10 3.48658426e-09] [ 4.56971676e-10 -8.03161809e-10 3.48658426e-09] [ 4.56971676e-10 8.03161809e-10 -3.48658426e-09] [-4.56971676e-10 -8.03161809e-10 -3.48658426e-09] [ 3.48658426e-09 -4.56971676e-10 8.03161809e-10] [ 3.48658426e-09 4.56971676e-10 -8.03161809e-10] [-3.48658426e-09 4.56971676e-10 8.03161809e-10] [-3.48658426e-09 -4.56971676e-10 -8.03161809e-10] [ 8.03161809e-10 3.48658426e-09 -4.56971676e-10] [-8.03161809e-10 3.48658426e-09 4.56971676e-10] [ 8.03161809e-10 -3.48658426e-09 4.56971676e-10] [-8.03161809e-10 -3.48658426e-09 -4.56971676e-10] [-4.56971676e-10 8.03161809e-10 3.48658426e-09] [ 4.56971676e-10 -8.03161809e-10 3.48658426e-09] [ 4.56971676e-10 8.03161809e-10 -3.48658426e-09] [-4.56971676e-10 -8.03161809e-10 -3.48658426e-09] [ 3.48658426e-09 -4.56971676e-10 8.03161809e-10] [ 3.48658426e-09 4.56971676e-10 -8.03161809e-10] [-3.48658426e-09 4.56971676e-10 8.03161809e-10] [-3.48658426e-09 -4.56971676e-10 -8.03161809e-10] [ 8.03161809e-10 3.48658426e-09 -4.56971676e-10] [-8.03161809e-10 3.48658426e-09 4.56971676e-10] [ 8.03161809e-10 -3.48658426e-09 4.56971676e-10] [-8.03161809e-10 -3.48658426e-09 -4.56971676e-10] [-4.56971676e-10 8.03161809e-10 3.48658426e-09] [ 4.56971676e-10 -8.03161809e-10 3.48658426e-09] [ 4.56971676e-10 8.03161809e-10 -3.48658426e-09] [-4.56971676e-10 -8.03161809e-10 -3.48658426e-09] [ 3.48658426e-09 -4.56971676e-10 8.03161809e-10] [ 3.48658426e-09 4.56971676e-10 -8.03161809e-10] [-3.48658426e-09 4.56971676e-10 8.03161809e-10] [-3.48658426e-09 -4.56971676e-10 -8.03161809e-10] [ 8.03161809e-10 3.48658426e-09 -4.56971676e-10] [-8.03161809e-10 3.48658426e-09 4.56971676e-10] [ 8.03161809e-10 -3.48658426e-09 4.56971676e-10] [-8.03161809e-10 -3.48658426e-09 -4.56971676e-10]] stress = [3.03870039e-11 3.03870039e-11 3.03870039e-11 0.00000000e+00 0.00000000e+00 1.74862666e-65] energy per atom = -6.8545181295200335 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0