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_PdC__MO_068985622065_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 17:22:55 -1629.764945 1.6831 BFGS: 1 17:22:56 -1633.772192 0.3944 BFGS: 2 17:22:56 -1633.976311 0.1962 BFGS: 3 17:22:56 -1634.082931 0.1645 BFGS: 4 17:22:57 -1634.219519 0.2404 BFGS: 5 17:22:57 -1634.264649 0.1087 BFGS: 6 17:22:58 -1634.277148 0.0865 BFGS: 7 17:22:58 -1634.279669 0.0873 BFGS: 8 17:22:59 -1634.280794 0.0886 BFGS: 9 17:22:59 -1634.281802 0.0900 BFGS: 10 17:23:00 -1634.282796 0.0910 BFGS: 11 17:23:00 -1634.285509 0.0926 BFGS: 12 17:23:01 -1634.292167 0.0950 BFGS: 13 17:23:01 -1634.300472 0.0995 BFGS: 14 17:23:01 -1634.309680 0.1157 BFGS: 15 17:23:02 -1634.319587 0.1278 BFGS: 16 17:23:02 -1634.330005 0.1374 BFGS: 17 17:23:02 -1634.340804 0.1453 BFGS: 18 17:23:03 -1634.351896 0.1520 BFGS: 19 17:23:03 -1634.363220 0.1579 BFGS: 20 17:23:03 -1634.374732 0.1632 BFGS: 21 17:23:04 -1634.386398 0.1680 BFGS: 22 17:23:04 -1634.398194 0.1723 BFGS: 23 17:23:04 -1634.410098 0.1764 BFGS: 24 17:23:05 -1634.422096 0.1802 BFGS: 25 17:23:05 -1634.434174 0.1838 BFGS: 26 17:23:05 -1634.446321 0.1871 BFGS: 27 17:23:05 -1634.458529 0.1904 BFGS: 28 17:23:06 -1634.470788 0.1935 BFGS: 29 17:23:06 -1634.483092 0.1965 BFGS: 30 17:23:07 -1634.495434 0.1994 BFGS: 31 17:23:07 -1634.507808 0.2022 BFGS: 32 17:23:08 -1634.520209 0.2050 BFGS: 33 17:23:08 -1634.532632 0.2077 BFGS: 34 17:23:09 -1634.545071 0.2104 BFGS: 35 17:23:09 -1634.557520 0.2130 BFGS: 36 17:23:10 -1634.569973 0.2157 BFGS: 37 17:23:10 -1634.582381 0.2184 BFGS: 38 17:23:10 -1634.594672 0.2213 BFGS: 39 17:23:11 -1634.606748 0.2246 BFGS: 40 17:23:11 -1634.618450 0.2285 BFGS: 41 17:23:12 -1634.629498 0.2334 BFGS: 42 17:23:13 -1634.639531 0.2395 BFGS: 43 17:23:13 -1634.660324 0.2209 BFGS: 44 17:23:13 -1634.674061 0.2189 BFGS: 45 17:23:14 -1634.687759 0.2176 BFGS: 46 17:23:14 -1634.701475 0.2166 BFGS: 47 17:23:15 -1634.715200 0.2157 BFGS: 48 17:23:15 -1634.728918 0.2147 BFGS: 49 17:23:16 -1634.742592 0.2135 BFGS: 50 17:23:16 -1634.756137 0.2116 BFGS: 51 17:23:17 -1634.769084 0.2078 BFGS: 52 17:23:17 -1634.289434 0.6682 BFGS: 53 17:23:18 -1634.588268 0.4583 BFGS: 54 17:23:18 -1634.737617 0.3106 BFGS: 55 17:23:19 -1634.815564 0.2069 BFGS: 56 17:23:20 -1634.859212 0.1339 BFGS: 57 17:23:20 -1634.886547 0.0903 BFGS: 58 17:23:20 -1634.906145 0.0949 BFGS: 59 17:23:21 -1634.922043 0.0985 BFGS: 60 17:23:22 -1634.936138 0.1013 BFGS: 61 17:23:23 -1634.949335 0.1036 BFGS: 62 17:23:23 -1634.962083 0.1055 BFGS: 63 17:23:24 -1634.974615 0.1071 BFGS: 64 17:23:24 -1634.987052 0.1086 BFGS: 65 17:23:25 -1634.999463 0.1098 BFGS: 66 17:23:25 -1635.011885 0.1110 BFGS: 67 17:23:26 -1635.024339 0.1120 BFGS: 68 17:23:26 -1635.036837 0.1130 BFGS: 69 17:23:27 -1635.049383 0.1139 BFGS: 70 17:23:28 -1635.061982 0.1159 BFGS: 71 17:23:28 -1635.074633 0.1217 BFGS: 72 17:23:29 -1635.087335 0.1271 BFGS: 73 17:23:29 -1635.100088 0.1322 BFGS: 74 17:23:30 -1635.112889 0.1370 BFGS: 75 17:23:31 -1635.125737 0.1416 BFGS: 76 17:23:31 -1635.138629 0.1459 BFGS: 77 17:23:32 -1635.151563 0.1501 BFGS: 78 17:23:32 -1635.164537 0.1540 BFGS: 79 17:23:33 -1635.177549 0.1579 BFGS: 80 17:23:33 -1635.190597 0.1615 BFGS: 81 17:23:34 -1635.203678 0.1651 BFGS: 82 17:23:35 -1635.216792 0.1685 BFGS: 83 17:23:36 -1635.229937 0.1719 BFGS: 84 17:23:36 -1635.243109 0.1751 BFGS: 85 17:23:36 -1635.256309 0.1783 BFGS: 86 17:23:37 -1635.269534 0.1814 BFGS: 87 17:23:37 -1635.282782 0.1844 BFGS: 88 17:23:38 -1635.296053 0.1873 BFGS: 89 17:23:39 -1635.309344 0.1902 BFGS: 90 17:23:39 -1635.322653 0.1930 BFGS: 91 17:23:40 -1635.335980 0.1958 BFGS: 92 17:23:40 -1635.349323 0.1986 BFGS: 93 17:23:41 -1635.362680 0.2013 BFGS: 94 17:23:41 -1635.376050 0.2040 BFGS: 95 17:23:42 -1635.389431 0.2066 BFGS: 96 17:23:42 -1635.402820 0.2092 BFGS: 97 17:23:43 -1635.416217 0.2119 BFGS: 98 17:23:43 -1635.429618 0.2144 BFGS: 99 17:23:43 -1635.443019 0.2170 BFGS: 100 17:23:44 -1635.456420 0.2196 BFGS: 101 17:23:44 -1635.469820 0.2222 BFGS: 102 17:23:45 -1635.483220 0.2248 BFGS: 103 17:23:45 -1635.496619 0.2274 BFGS: 104 17:23:46 -1635.510018 0.2299 BFGS: 105 17:23:46 -1635.523416 0.2325 BFGS: 106 17:23:47 -1635.536814 0.2351 BFGS: 107 17:23:48 -1635.550212 0.2376 BFGS: 108 17:23:48 -1635.563609 0.2402 BFGS: 109 17:23:49 -1635.577007 0.2427 BFGS: 110 17:23:49 -1635.590404 0.2453 BFGS: 111 17:23:50 -1635.603801 0.2478 BFGS: 112 17:23:51 -1635.617197 0.2503 BFGS: 113 17:23:51 -1635.630594 0.2529 BFGS: 114 17:23:52 -1635.643991 0.2554 BFGS: 115 17:23:53 -1635.657388 0.2579 BFGS: 116 17:23:53 -1635.670785 0.2604 BFGS: 117 17:23:53 -1635.684182 0.2629 BFGS: 118 17:23:53 -1635.697579 0.2655 BFGS: 119 17:23:54 -1635.710976 0.2680 BFGS: 120 17:23:54 -1635.724374 0.2705 BFGS: 121 17:23:54 -1635.737772 0.2729 BFGS: 122 17:23:55 -1635.751170 0.2754 BFGS: 123 17:23:55 -1635.764568 0.2779 BFGS: 124 17:23:55 -1635.777967 0.2804 BFGS: 125 17:23:56 -1635.791366 0.2829 BFGS: 126 17:23:56 -1635.804766 0.2853 BFGS: 127 17:23:56 -1635.818166 0.2878 BFGS: 128 17:23:57 -1635.831567 0.2903 BFGS: 129 17:23:57 -1635.844968 0.2927 BFGS: 130 17:23:57 -1635.858370 0.2952 BFGS: 131 17:23:57 -1635.871773 0.2976 BFGS: 132 17:23:58 -1635.885176 0.3000 BFGS: 133 17:23:58 -1635.898580 0.3025 BFGS: 134 17:23:59 -1635.911985 0.3049 BFGS: 135 17:23:59 -1635.925390 0.3073 BFGS: 136 17:23:59 -1635.938797 0.3098 BFGS: 137 17:24:00 -1635.952204 0.3122 BFGS: 138 17:24:00 -1635.965612 0.3146 BFGS: 139 17:24:01 -1635.979021 0.3170 BFGS: 140 17:24:01 -1635.992432 0.3194 BFGS: 141 17:24:01 -1636.005843 0.3218 BFGS: 142 17:24:02 -1636.019255 0.3242 BFGS: 143 17:24:02 -1636.032669 0.3266 BFGS: 144 17:24:02 -1636.046083 0.3290 BFGS: 145 17:24:03 -1636.059499 0.3314 BFGS: 146 17:24:03 -1636.072916 0.3337 BFGS: 147 17:24:04 -1636.086335 0.3361 BFGS: 148 17:24:04 -1636.099754 0.3385 BFGS: 149 17:24:04 -1636.113175 0.3408 BFGS: 150 17:24:05 -1636.126598 0.3432 BFGS: 151 17:24:05 -1636.140022 0.3455 BFGS: 152 17:24:06 -1636.153447 0.3479 BFGS: 153 17:24:06 -1636.166874 0.3502 BFGS: 154 17:24:06 -1636.180302 0.3526 BFGS: 155 17:24:07 -1636.193732 0.3549 BFGS: 156 17:24:07 -1636.207164 0.3572 BFGS: 157 17:24:08 -1636.220597 0.3596 BFGS: 158 17:24:08 -1636.234032 0.3619 BFGS: 159 17:24:08 -1636.247469 0.3642 BFGS: 160 17:24:09 -1636.260908 0.3665 BFGS: 161 17:24:09 -1636.274349 0.3688 BFGS: 162 17:24:09 -1636.287791 0.3711 BFGS: 163 17:24:10 -1636.301235 0.3734 BFGS: 164 17:24:10 -1636.314682 0.3757 BFGS: 165 17:24:11 -1636.328130 0.3780 BFGS: 166 17:24:11 -1636.341580 0.3803 BFGS: 167 17:24:11 -1636.355033 0.3826 BFGS: 168 17:24:12 -1636.368487 0.3848 BFGS: 169 17:24:12 -1636.381944 0.3871 BFGS: 170 17:24:12 -1636.395403 0.3894 BFGS: 171 17:24:13 -1636.408864 0.3916 BFGS: 172 17:24:13 -1636.422328 0.3939 BFGS: 173 17:24:13 -1636.435794 0.3962 BFGS: 174 17:24:14 -1636.449262 0.3984 BFGS: 175 17:24:15 -1636.462733 0.4006 BFGS: 176 17:24:15 -1636.476206 0.4029 BFGS: 177 17:24:16 -1636.489682 0.4051 BFGS: 178 17:24:16 -1636.503161 0.4073 BFGS: 179 17:24:16 -1636.516641 0.4096 BFGS: 180 17:24:17 -1636.530125 0.4118 BFGS: 181 17:24:17 -1636.543611 0.4140 BFGS: 182 17:24:17 -1636.557100 0.4162 BFGS: 183 17:24:18 -1636.570592 0.4184 BFGS: 184 17:24:18 -1636.584087 0.4206 BFGS: 185 17:24:19 -1636.597585 0.4228 BFGS: 186 17:24:20 -1636.611085 0.4250 BFGS: 187 17:24:20 -1636.624589 0.4272 BFGS: 188 17:24:20 -1636.638095 0.4294 BFGS: 189 17:24:21 -1636.651605 0.4316 BFGS: 190 17:24:21 -1636.665117 0.4338 BFGS: 191 17:24:22 -1636.678633 0.4359 BFGS: 192 17:24:22 -1636.692152 0.4381 BFGS: 193 17:24:23 -1636.705675 0.4403 BFGS: 194 17:24:23 -1636.719200 0.4424 BFGS: 195 17:24:24 -1636.732729 0.4446 BFGS: 196 17:24:24 -1636.746262 0.4467 BFGS: 197 17:24:24 -1636.759797 0.4489 BFGS: 198 17:24:25 -1636.773337 0.4510 BFGS: 199 17:24:25 -1636.786880 0.4532 BFGS: 200 17:24:25 -1636.800426 0.4553 BFGS: 201 17:24:26 -1636.813976 0.4574 BFGS: 202 17:24:26 -1636.827530 0.4595 BFGS: 203 17:24:26 -1636.841087 0.4617 BFGS: 204 17:24:27 -1636.854649 0.4638 BFGS: 205 17:24:27 -1636.868214 0.4659 BFGS: 206 17:24:27 -1636.881783 0.4680 BFGS: 207 17:24:28 -1636.895356 0.4701 BFGS: 208 17:24:28 -1636.908933 0.4722 BFGS: 209 17:24:29 -1636.922514 0.4743 BFGS: 210 17:24:29 -1636.936099 0.4764 BFGS: 211 17:24:30 -1636.949688 0.4785 BFGS: 212 17:24:30 -1636.963282 0.4805 BFGS: 213 17:24:31 -1636.976880 0.4826 BFGS: 214 17:24:31 -1636.990482 0.4847 BFGS: 215 17:24:32 -1637.004089 0.4867 BFGS: 216 17:24:32 -1637.017699 0.4888 BFGS: 217 17:24:33 -1637.031315 0.4909 BFGS: 218 17:24:33 -1637.044935 0.4929 BFGS: 219 17:24:34 -1637.058559 0.4950 BFGS: 220 17:24:35 -1637.072189 0.4970 BFGS: 221 17:24:35 -1637.085823 0.4991 BFGS: 222 17:24:36 -1637.099461 0.5011 BFGS: 223 17:24:37 -1637.113105 0.5031 BFGS: 224 17:24:37 -1637.126753 0.5052 BFGS: 225 17:24:38 -1637.140407 0.5072 BFGS: 226 17:24:39 -1637.154065 0.5092 BFGS: 227 17:24:39 -1637.167728 0.5112 BFGS: 228 17:24:40 -1637.181397 0.5132 BFGS: 229 17:24:41 -1637.195071 0.5152 BFGS: 230 17:24:41 -1637.208750 0.5172 BFGS: 231 17:24:42 -1637.222434 0.5192 BFGS: 232 17:24:42 -1637.236123 0.5212 BFGS: 233 17:24:42 -1637.249819 0.5232 BFGS: 234 17:24:43 -1637.263519 0.5252 BFGS: 235 17:24:43 -1637.277225 0.5272 BFGS: 236 17:24:43 -1637.290937 0.5292 BFGS: 237 17:24:44 -1637.304654 0.5311 BFGS: 238 17:24:44 -1637.318377 0.5331 BFGS: 239 17:24:45 -1637.332106 0.5351 BFGS: 240 17:24:45 -1637.345841 0.5370 BFGS: 241 17:24:45 -1637.359582 0.5390 BFGS: 242 17:24:46 -1637.373329 0.5409 BFGS: 243 17:24:46 -1637.387081 0.5429 BFGS: 244 17:24:47 -1637.400840 0.5448 BFGS: 245 17:24:47 -1637.414605 0.5468 BFGS: 246 17:24:47 -1637.428377 0.5487 BFGS: 247 17:24:48 -1637.442155 0.5506 BFGS: 248 17:24:48 -1637.455939 0.5526 BFGS: 249 17:24:49 -1637.469730 0.5545 BFGS: 250 17:24:49 -1637.483527 0.5564 BFGS: 251 17:24:49 -1637.497331 0.5583 BFGS: 252 17:24:49 -1637.511141 0.5602 BFGS: 253 17:24:50 -1637.524958 0.5621 BFGS: 254 17:24:50 -1637.538783 0.5641 BFGS: 255 17:24:50 -1637.552614 0.5660 BFGS: 256 17:24:51 -1637.566452 0.5678 BFGS: 257 17:24:51 -1637.580297 0.5697 BFGS: 258 17:24:52 -1637.594149 0.5716 BFGS: 259 17:24:52 -1637.608008 0.5735 BFGS: 260 17:24:53 -1637.621875 0.5754 BFGS: 261 17:24:53 -1637.635749 0.5773 BFGS: 262 17:24:54 -1637.649630 0.5791 BFGS: 263 17:24:54 -1637.663519 0.5810 BFGS: 264 17:24:55 -1637.677416 0.5829 BFGS: 265 17:24:55 -1637.691320 0.5847 BFGS: 266 17:24:56 -1637.705232 0.5866 BFGS: 267 17:24:56 -1637.719152 0.5884 BFGS: 268 17:24:56 -1637.733080 0.5903 BFGS: 269 17:24:57 -1637.747015 0.5921 BFGS: 270 17:24:57 -1637.760959 0.5940 BFGS: 271 17:24:58 -1637.774911 0.5958 BFGS: 272 17:24:59 -1637.788871 0.5976 BFGS: 273 17:24:59 -1637.802839 0.5995 BFGS: 274 17:25:00 -1637.816816 0.6013 BFGS: 275 17:25:00 -1637.830801 0.6031 BFGS: 276 17:25:01 -1637.844795 0.6049 BFGS: 277 17:25:01 -1637.858797 0.6067 BFGS: 278 17:25:02 -1637.872809 0.6086 BFGS: 279 17:25:03 -1637.886829 0.6104 BFGS: 280 17:25:03 -1637.900857 0.6122 BFGS: 281 17:25:04 -1637.914895 0.6140 BFGS: 282 17:25:04 -1637.928942 0.6158 BFGS: 283 17:25:05 -1637.942998 0.6176 BFGS: 284 17:25:06 -1637.957063 0.6193 BFGS: 285 17:25:06 -1637.971138 0.6211 BFGS: 286 17:25:07 -1637.985222 0.6229 BFGS: 287 17:25:08 -1637.999315 0.6247 BFGS: 288 17:25:08 -1638.013419 0.6265 BFGS: 289 17:25:09 -1638.027531 0.6282 BFGS: 290 17:25:09 -1638.041654 0.6300 BFGS: 291 17:25:10 -1638.055786 0.6318 BFGS: 292 17:25:10 -1638.069929 0.6335 BFGS: 293 17:25:11 -1638.084081 0.6353 BFGS: 294 17:25:11 -1638.098244 0.6370 BFGS: 295 17:25:11 -1638.112416 0.6388 BFGS: 296 17:25:12 -1638.126600 0.6405 BFGS: 297 17:25:13 -1638.140793 0.6423 BFGS: 298 17:25:13 -1638.154997 0.6440 BFGS: 299 17:25:14 -1638.169212 0.6457 BFGS: 300 17:25:14 -1638.183437 0.6475 BFGS: 301 17:25:15 -1638.197673 0.6492 BFGS: 302 17:25:16 -1638.211920 0.6509 BFGS: 303 17:25:16 -1638.226179 0.6526 BFGS: 304 17:25:17 -1638.240448 0.6543 BFGS: 305 17:25:17 -1638.254728 0.6561 BFGS: 306 17:25:17 -1638.269020 0.6578 BFGS: 307 17:25:18 -1638.283323 0.6595 BFGS: 308 17:25:19 -1638.297637 0.6612 BFGS: 309 17:25:20 -1638.311963 0.6629 BFGS: 310 17:25:20 -1638.326301 0.6646 BFGS: 311 17:25:21 -1638.340651 0.6663 BFGS: 312 17:25:22 -1638.355012 0.6680 BFGS: 313 17:25:22 -1638.369385 0.6696 BFGS: 314 17:25:23 -1638.383771 0.6713 BFGS: 315 17:25:24 -1638.398169 0.6730 BFGS: 316 17:25:24 -1638.412578 0.6747 BFGS: 317 17:25:25 -1638.427001 0.6764 BFGS: 318 17:25:26 -1638.441436 0.6780 BFGS: 319 17:25:27 -1638.455883 0.6797 BFGS: 320 17:25:27 -1638.470343 0.6814 BFGS: 321 17:25:28 -1638.484816 0.6830 BFGS: 322 17:25:28 -1638.499301 0.6847 BFGS: 323 17:25:29 -1638.513800 0.6863 BFGS: 324 17:25:29 -1638.528312 0.6880 BFGS: 325 17:25:29 -1638.542837 0.6897 BFGS: 326 17:25:30 -1638.557375 0.6913 BFGS: 327 17:25:30 -1638.571927 0.6929 BFGS: 328 17:25:31 -1638.586492 0.6946 BFGS: 329 17:25:31 -1638.601070 0.6962 BFGS: 330 17:25:32 -1638.615663 0.6979 BFGS: 331 17:25:32 -1638.630269 0.6995 BFGS: 332 17:25:32 -1638.644889 0.7011 BFGS: 333 17:25:33 -1638.659523 0.7028 BFGS: 334 17:25:33 -1638.674171 0.7044 BFGS: 335 17:25:34 -1638.688834 0.7060 BFGS: 336 17:25:34 -1638.703510 0.7076 BFGS: 337 17:25:35 -1638.718202 0.7092 BFGS: 338 17:25:36 -1638.732907 0.7109 BFGS: 339 17:25:36 -1638.747627 0.7125 BFGS: 340 17:25:37 -1638.762362 0.7141 BFGS: 341 17:25:37 -1638.777112 0.7157 BFGS: 342 17:25:38 -1638.791877 0.7173 BFGS: 343 17:25:38 -1638.806656 0.7189 BFGS: 344 17:25:39 -1638.821451 0.7205 BFGS: 345 17:25:40 -1638.836261 0.7221 BFGS: 346 17:25:41 -1638.851086 0.7237 BFGS: 347 17:25:42 -1638.865927 0.7253 BFGS: 348 17:25:42 -1638.880783 0.7269 BFGS: 349 17:25:43 -1638.895655 0.7285 BFGS: 350 17:25:44 -1638.910542 0.7301 BFGS: 351 17:25:44 -1638.925445 0.7316 BFGS: 352 17:25:45 -1638.940364 0.7332 BFGS: 353 17:25:46 -1638.955299 0.7348 BFGS: 354 17:25:47 -1638.970250 0.7364 BFGS: 355 17:25:47 -1638.985217 0.7380 BFGS: 356 17:25:48 -1639.000201 0.7395 BFGS: 357 17:25:48 -1639.015200 0.7411 BFGS: 358 17:25:49 -1639.030216 0.7427 BFGS: 359 17:25:50 -1639.045249 0.7442 BFGS: 360 17:25:51 -1639.060298 0.7458 BFGS: 361 17:25:52 -1639.075364 0.7474 BFGS: 362 17:25:52 -1639.090447 0.7489 BFGS: 363 17:25:53 -1639.105546 0.7505 BFGS: 364 17:25:54 -1639.120662 0.7521 BFGS: 365 17:25:54 -1639.135796 0.7536 BFGS: 366 17:25:55 -1639.150946 0.7552 BFGS: 367 17:25:55 -1639.166113 0.7567 BFGS: 368 17:25:55 -1639.181298 0.7583 BFGS: 369 17:25:56 -1639.196500 0.7598 BFGS: 370 17:25:56 -1639.211719 0.7614 BFGS: 371 17:25:56 -1639.226956 0.7629 BFGS: 372 17:25:57 -1639.242210 0.7645 BFGS: 373 17:25:57 -1639.257482 0.7660 BFGS: 374 17:25:58 -1639.272772 0.7676 BFGS: 375 17:25:58 -1639.288079 0.7691 BFGS: 376 17:25:58 -1639.303403 0.7707 BFGS: 377 17:25:59 -1639.318746 0.7722 BFGS: 378 17:25:59 -1639.334106 0.7738 BFGS: 379 17:25:59 -1639.349485 0.7753 BFGS: 380 17:26:00 -1639.364881 0.7769 BFGS: 381 17:26:00 -1639.380295 0.7784 BFGS: 382 17:26:01 -1639.395727 0.7799 BFGS: 383 17:26:01 -1639.411178 0.7815 BFGS: 384 17:26:02 -1639.426646 0.7830 BFGS: 385 17:26:02 -1639.442132 0.7846 BFGS: 386 17:26:02 -1639.457637 0.7861 BFGS: 387 17:26:03 -1639.473160 0.7876 BFGS: 388 17:26:03 -1639.488701 0.7892 BFGS: 389 17:26:04 -1639.504260 0.7907 BFGS: 390 17:26:04 -1639.519838 0.7922 BFGS: 391 17:26:04 -1639.535434 0.7938 BFGS: 392 17:26:05 -1639.551048 0.7953 BFGS: 393 17:26:05 -1639.566680 0.7969 BFGS: 394 17:26:06 -1639.582331 0.7984 BFGS: 395 17:26:06 -1639.597999 0.7999 BFGS: 396 17:26:07 -1639.613686 0.8015 BFGS: 397 17:26:07 -1639.629392 0.8030 BFGS: 398 17:26:08 -1639.645115 0.8045 BFGS: 399 17:26:09 -1639.660857 0.8061 BFGS: 400 17:26:09 -1639.676617 0.8076 BFGS: 401 17:26:09 -1639.692395 0.8092 BFGS: 402 17:26:10 -1639.708191 0.8107 BFGS: 403 17:26:10 -1639.724005 0.8122 BFGS: 404 17:26:11 -1639.739838 0.8138 BFGS: 405 17:26:11 -1639.755688 0.8153 BFGS: 406 17:26:11 -1639.771556 0.8169 BFGS: 407 17:26:12 -1639.787442 0.8184 BFGS: 408 17:26:12 -1639.803345 0.8200 BFGS: 409 17:26:13 -1639.819267 0.8215 BFGS: 410 17:26:13 -1639.835205 0.8231 BFGS: 411 17:26:13 -1639.851162 0.8246 BFGS: 412 17:26:14 -1639.867136 0.8262 BFGS: 413 17:26:14 -1639.883127 0.8277 BFGS: 414 17:26:15 -1639.899135 0.8293 BFGS: 415 17:26:16 -1639.915160 0.8308 BFGS: 416 17:26:16 -1639.931202 0.8324 BFGS: 417 17:26:17 -1639.947261 0.8340 BFGS: 418 17:26:17 -1639.963337 0.8355 BFGS: 419 17:26:17 -1639.979429 0.8371 BFGS: 420 17:26:18 -1639.995537 0.8387 BFGS: 421 17:26:18 -1640.011662 0.8402 BFGS: 422 17:26:19 -1640.027802 0.8418 BFGS: 423 17:26:19 -1640.043958 0.8434 BFGS: 424 17:26:19 -1640.060130 0.8449 BFGS: 425 17:26:20 -1640.076317 0.8465 BFGS: 426 17:26:21 -1640.092520 0.8481 BFGS: 427 17:26:21 -1640.108737 0.8497 BFGS: 428 17:26:22 -1640.124969 0.8513 BFGS: 429 17:26:22 -1640.141215 0.8529 BFGS: 430 17:26:23 -1640.157476 0.8545 BFGS: 431 17:26:23 -1640.173750 0.8561 BFGS: 432 17:26:24 -1640.190038 0.8577 BFGS: 433 17:26:24 -1640.206339 0.8593 BFGS: 434 17:26:25 -1640.222653 0.8609 BFGS: 435 17:26:25 -1640.238980 0.8625 BFGS: 436 17:26:26 -1640.255320 0.8641 BFGS: 437 17:26:26 -1640.271671 0.8658 BFGS: 438 17:26:27 -1640.288034 0.8674 BFGS: 439 17:26:27 -1640.304408 0.8690 BFGS: 440 17:26:28 -1640.320793 0.8707 BFGS: 441 17:26:28 -1640.337188 0.8723 BFGS: 442 17:26:29 -1640.353594 0.8740 BFGS: 443 17:26:30 -1640.370009 0.8756 BFGS: 444 17:26:30 -1640.386433 0.8773 BFGS: 445 17:26:31 -1640.402866 0.8789 BFGS: 446 17:26:32 -1640.419307 0.8806 BFGS: 447 17:26:32 -1640.435756 0.8823 BFGS: 448 17:26:33 -1640.452212 0.8840 BFGS: 449 17:26:33 -1640.468675 0.8856 BFGS: 450 17:26:34 -1640.485144 0.8873 BFGS: 451 17:26:34 -1640.501618 0.8890 BFGS: 452 17:26:35 -1640.518098 0.8907 BFGS: 453 17:26:35 -1640.534581 0.8924 BFGS: 454 17:26:36 -1640.551069 0.8942 BFGS: 455 17:26:36 -1640.567559 0.8959 BFGS: 456 17:26:36 -1640.584052 0.8976 BFGS: 457 17:26:37 -1640.600547 0.8994 BFGS: 458 17:26:38 -1640.617043 0.9011 BFGS: 459 17:26:38 -1640.633539 0.9029 BFGS: 460 17:26:39 -1640.650034 0.9046 BFGS: 461 17:26:40 -1640.666528 0.9064 BFGS: 462 17:26:40 -1640.683021 0.9082 BFGS: 463 17:26:41 -1640.699510 0.9100 BFGS: 464 17:26:41 -1640.715996 0.9117 BFGS: 465 17:26:42 -1640.732478 0.9135 BFGS: 466 17:26:42 -1640.748955 0.9154 BFGS: 467 17:26:43 -1640.765426 0.9172 BFGS: 468 17:26:43 -1640.781889 0.9190 BFGS: 469 17:26:43 -1640.798345 0.9208 BFGS: 470 17:26:43 -1640.814792 0.9227 BFGS: 471 17:26:44 -1640.831230 0.9246 BFGS: 472 17:26:44 -1640.847656 0.9264 BFGS: 473 17:26:44 -1640.864071 0.9283 BFGS: 474 17:26:44 -1640.880473 0.9302 BFGS: 475 17:26:45 -1640.896861 0.9321 BFGS: 476 17:26:45 -1640.913233 0.9340 BFGS: 477 17:26:45 -1640.929589 0.9359 BFGS: 478 17:26:46 -1640.945928 0.9379 BFGS: 479 17:26:46 -1640.962248 0.9398 BFGS: 480 17:26:47 -1640.978548 0.9418 BFGS: 481 17:26:47 -1640.994827 0.9437 BFGS: 482 17:26:47 -1641.011083 0.9457 BFGS: 483 17:26:47 -1641.027316 0.9477 BFGS: 484 17:26:48 -1641.043523 0.9497 BFGS: 485 17:26:48 -1641.059703 0.9517 BFGS: 486 17:26:49 -1641.075855 0.9538 BFGS: 487 17:26:49 -1641.091978 0.9558 BFGS: 488 17:26:49 -1641.108069 0.9579 BFGS: 489 17:26:50 -1641.124128 0.9599 BFGS: 490 17:26:50 -1641.140153 0.9620 BFGS: 491 17:26:51 -1641.156141 0.9641 BFGS: 492 17:26:51 -1641.172092 0.9662 BFGS: 493 17:26:51 -1641.188004 0.9684 BFGS: 494 17:26:52 -1641.203875 0.9705 BFGS: 495 17:26:52 -1641.219703 0.9727 BFGS: 496 17:26:52 -1641.235486 0.9748 BFGS: 497 17:26:53 -1641.251223 0.9770 BFGS: 498 17:26:53 -1641.266911 0.9792 BFGS: 499 17:26:53 -1641.282549 0.9814 BFGS: 500 17:26:54 -1641.298135 0.9836 BFGS: 501 17:26:54 -1641.313667 0.9859 BFGS: 502 17:26:55 -1641.329142 0.9882 BFGS: 503 17:26:55 -1641.344559 0.9904 BFGS: 504 17:26:55 -1641.359915 0.9927 BFGS: 505 17:26:55 -1641.375208 0.9950 BFGS: 506 17:26:55 -1641.390436 0.9974 BFGS: 507 17:26:56 -1641.405597 0.9997 BFGS: 508 17:26:56 -1641.420688 1.0021 BFGS: 509 17:26:56 -1641.435707 1.0045 BFGS: 510 17:26:57 -1641.450651 1.0069 BFGS: 511 17:26:57 -1641.465518 1.0093 BFGS: 512 17:26:57 -1641.480306 1.0117 BFGS: 513 17:26:58 -1641.495012 1.0141 BFGS: 514 17:26:58 -1641.509633 1.0166 BFGS: 515 17:26:58 -1641.524166 1.0191 BFGS: 516 17:26:59 -1641.538610 1.0216 BFGS: 517 17:26:59 -1641.552960 1.0241 BFGS: 518 17:27:00 -1641.567215 1.0267 BFGS: 519 17:27:00 -1641.581371 1.0292 BFGS: 520 17:27:00 -1641.595426 1.0318 BFGS: 521 17:27:01 -1641.609377 1.0344 BFGS: 522 17:27:01 -1641.623220 1.0370 BFGS: 523 17:27:01 -1641.636952 1.0397 BFGS: 524 17:27:01 -1641.650571 1.0423 BFGS: 525 17:27:02 -1641.664073 1.0450 BFGS: 526 17:27:02 -1641.677455 1.0477 BFGS: 527 17:27:03 -1641.690714 1.0504 BFGS: 528 17:27:03 -1641.703846 1.0531 BFGS: 529 17:27:03 -1641.716848 1.0559 BFGS: 530 17:27:04 -1641.729717 1.0587 BFGS: 531 17:27:04 -1641.742449 1.0615 BFGS: 532 17:27:04 -1641.755040 1.0643 BFGS: 533 17:27:05 -1641.767488 1.0671 BFGS: 534 17:27:05 -1641.779788 1.0700 BFGS: 535 17:27:05 -1641.791937 1.0729 BFGS: 536 17:27:06 -1641.803931 1.0758 BFGS: 537 17:27:06 -1641.815766 1.0787 BFGS: 538 17:27:06 -1641.827438 1.0816 BFGS: 539 17:27:07 -1641.838945 1.0846 BFGS: 540 17:27:07 -1641.850281 1.0876 BFGS: 541 17:27:07 -1641.861442 1.0906 BFGS: 542 17:27:08 -1641.872426 1.0936 BFGS: 543 17:27:08 -1641.883227 1.0967 BFGS: 544 17:27:08 -1641.893842 1.0997 BFGS: 545 17:27:08 -1641.904267 1.1028 BFGS: 546 17:27:09 -1641.914497 1.1059 BFGS: 547 17:27:09 -1641.924528 1.1090 BFGS: 548 17:27:10 -1641.934356 1.1122 BFGS: 549 17:27:10 -1641.943977 1.1154 BFGS: 550 17:27:10 -1641.953386 1.1185 BFGS: 551 17:27:11 -1641.962579 1.1218 BFGS: 552 17:27:11 -1641.971552 1.1250 BFGS: 553 17:27:11 -1641.980301 1.1282 BFGS: 554 17:27:12 -1641.988821 1.1315 BFGS: 555 17:27:12 -1641.997107 1.1348 BFGS: 556 17:27:13 -1642.005155 1.1381 BFGS: 557 17:27:13 -1642.012961 1.1414 BFGS: 558 17:27:14 -1642.020521 1.1448 BFGS: 559 17:27:14 -1642.027829 1.1481 BFGS: 560 17:27:14 -1642.034882 1.1515 BFGS: 561 17:27:15 -1642.041675 1.1549 BFGS: 562 17:27:15 -1642.048204 1.1583 BFGS: 563 17:27:16 -1642.054464 1.1618 BFGS: 564 17:27:16 -1642.060451 1.1652 BFGS: 565 17:27:17 -1642.066162 1.1687 BFGS: 566 17:27:17 -1642.071591 1.1722 BFGS: 567 17:27:17 -1642.076735 1.1757 BFGS: 568 17:27:17 -1642.081590 1.1792 BFGS: 569 17:27:18 -1642.086152 1.1827 BFGS: 570 17:27:18 -1642.090419 1.1862 BFGS: 571 17:27:18 -1642.094386 1.1898 BFGS: 572 17:27:18 -1642.098050 1.1934 BFGS: 573 17:27:19 -1642.101410 1.1969 BFGS: 574 17:27:19 -1642.104463 1.2005 BFGS: 575 17:27:19 -1642.107208 1.2041 BFGS: 576 17:27:20 -1642.109645 1.2077 BFGS: 577 17:27:20 -1642.111775 1.2113 BFGS: 578 17:27:20 -1642.113600 1.2149 BFGS: 579 17:27:20 -1642.115125 1.2185 BFGS: 580 17:27:21 -1642.116359 1.2221 BFGS: 581 17:27:21 -1642.117317 1.2256 BFGS: 582 17:27:21 -1642.118019 1.2292 BFGS: 583 17:27:22 -1642.118498 1.2327 BFGS: 584 17:27:22 -1642.118750 1.2351 BFGS: 585 17:27:23 -1642.118873 1.2368 BFGS: 586 17:27:23 -1642.118952 1.2376 BFGS: 587 17:27:23 -1642.119102 1.2382 BFGS: 588 17:27:24 -1642.119219 1.2377 BFGS: 589 17:27:24 -1642.119291 1.2364 BFGS: 590 17:27:24 -1642.119316 1.2356 BFGS: 591 17:27:25 -1642.119328 1.2350 BFGS: 592 17:27:25 -1642.119333 1.2347 BFGS: 593 17:27:25 -1642.119335 1.2345 BFGS: 594 17:27:26 -1642.119335 1.2344 BFGS: 595 17:27:26 -1642.119337 1.2342 BFGS: 596 17:27:26 -1642.119338 1.2342 BFGS: 597 17:27:27 -1642.119342 1.2340 BFGS: 598 17:27:27 -1642.119350 1.2338 BFGS: 599 17:27:28 -1642.119371 1.2336 BFGS: 600 17:27:28 -1642.119423 1.2332 BFGS: 601 17:27:28 -1642.119559 1.2325 BFGS: 602 17:27:28 -1642.119911 1.2314 BFGS: 603 17:27:29 -1642.120830 1.2295 BFGS: 604 17:27:29 -1642.123225 1.2261 BFGS: 605 17:27:30 -1642.129472 1.2196 BFGS: 606 17:27:30 -1642.142648 1.2098 BFGS: 607 17:27:30 -1642.163351 1.1982 BFGS: 608 17:27:31 -1642.193052 1.1846 BFGS: 609 17:27:31 -1642.232053 1.1692 BFGS: 610 17:27:32 -1642.280070 1.1521 BFGS: 611 17:27:32 -1642.336560 1.1334 BFGS: 612 17:27:32 -1642.400888 1.1133 BFGS: 613 17:27:33 -1642.472396 1.0920 BFGS: 614 17:27:33 -1642.550429 1.0694 BFGS: 615 17:27:34 -1642.634337 1.0457 BFGS: 616 17:27:35 -1642.723476 1.0210 BFGS: 617 17:27:35 -1642.817196 0.9954 BFGS: 618 17:27:36 -1642.914850 0.9689 BFGS: 619 17:27:36 -1643.015785 0.9417 BFGS: 620 17:27:36 -1643.119346 0.9136 BFGS: 621 17:27:37 -1643.224881 0.8849 BFGS: 622 17:27:37 -1643.331740 0.8589 BFGS: 623 17:27:38 -1643.439290 0.8355 BFGS: 624 17:27:38 -1643.546909 0.8107 BFGS: 625 17:27:39 -1643.654003 0.7846 BFGS: 626 17:27:39 -1643.760001 0.7573 BFGS: 627 17:27:40 -1643.864367 0.7288 BFGS: 628 17:27:40 -1643.966592 0.6994 BFGS: 629 17:27:41 -1644.066210 0.6690 BFGS: 630 17:27:41 -1644.162788 0.6378 BFGS: 631 17:27:42 -1644.255932 0.6059 BFGS: 632 17:27:42 -1644.345284 0.5732 BFGS: 633 17:27:43 -1644.430520 0.5399 BFGS: 634 17:27:43 -1644.511348 0.5060 BFGS: 635 17:27:44 -1644.587507 0.4717 BFGS: 636 17:27:44 -1644.658771 0.4369 BFGS: 637 17:27:45 -1644.724944 0.4018 BFGS: 638 17:27:45 -1644.785854 0.3663 BFGS: 639 17:27:45 -1644.841359 0.3305 BFGS: 640 17:27:46 -1644.891334 0.2945 BFGS: 641 17:27:47 -1644.935680 0.2583 BFGS: 642 17:27:47 -1644.974314 0.2219 BFGS: 643 17:27:47 -1645.007174 0.1855 BFGS: 644 17:27:48 -1645.034220 0.1490 BFGS: 645 17:27:49 -1645.055430 0.1124 BFGS: 646 17:27:49 -1645.070803 0.0760 BFGS: 647 17:27:50 -1645.080363 0.0397 BFGS: 648 17:27:50 -1645.084184 0.0075 BFGS: 649 17:27:50 -1645.084288 0.0032 BFGS: 650 17:27:51 -1645.084303 0.0029 BFGS: 651 17:27:52 -1645.084347 0.0017 BFGS: 652 17:27:52 -1645.084351 0.0005 BFGS: 653 17:27:53 -1645.084351 0.0001 BFGS: 654 17:27:53 -1645.084351 0.0000 BFGS: 655 17:27:53 -1645.084351 0.0000 BFGS: 656 17:27:54 -1645.084351 0.0000 BFGS: 657 17:27:54 -1645.084351 0.0000 BFGS: 658 17:27:55 -1645.084351 0.0000 BFGS: 659 17:27:55 -1645.084351 0.0000 BFGS: 660 17:27:55 -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