element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0.58818285 0.08779408] [0.79695569 0.92279376 0. ] [0.95291847 0. 0.41287669] [0.34820465 0.41968155 0.75285259] [0.41460436 0.37008947 0.83504004] [0.32302819 0.34208904 0.62822295] [0.45658327 0.24830355 0.78466999] [0.36554334 0.21311651 0.58068844] [0.43091231 0.16626343 0.65926312]] spacegroup = 71 cell = [[16.9765, 0, 0], [0, 9.0405, 0], [0, 0, 9.14]] ========================================= Step Time Energy fmax BFGS: 0 16:55:51 -974.225369 6.1801 BFGS: 1 16:55:52 -992.931693 7.1730 BFGS: 2 16:55:52 -998.372740 4.9696 BFGS: 3 16:55:52 -999.255459 6.4976 BFGS: 4 16:55:52 -999.692739 6.7017 BFGS: 5 16:55:52 -999.434474 7.0268 BFGS: 6 16:55:53 -1001.894675 4.6691 BFGS: 7 16:55:55 -1002.604999 4.6259 BFGS: 8 16:55:56 -1002.342596 5.4662 BFGS: 9 16:55:57 -1003.140723 4.0166 BFGS: 10 16:55:58 -1004.025139 3.1623 BFGS: 11 16:56:00 -1004.142627 2.3820 BFGS: 12 16:56:01 -1004.343358 2.4143 BFGS: 13 16:56:02 -1004.450833 1.7769 BFGS: 14 16:56:03 -1004.614204 1.3102 BFGS: 15 16:56:04 -1004.693232 0.9407 BFGS: 16 16:56:06 -1004.760768 0.5025 BFGS: 17 16:56:07 -1004.774969 0.2603 BFGS: 18 16:56:08 -1004.790786 0.2475 BFGS: 19 16:56:09 -1004.811751 0.1846 BFGS: 20 16:56:10 -1004.855539 0.3796 BFGS: 21 16:56:11 -1004.886356 0.4101 BFGS: 22 16:56:13 -1004.898914 0.2487 BFGS: 23 16:56:14 -1004.911192 0.1828 BFGS: 24 16:56:14 -1004.921280 0.1871 BFGS: 25 16:56:15 -1004.934126 0.1454 BFGS: 26 16:56:16 -1004.938457 0.1700 BFGS: 27 16:56:17 -1004.941680 0.1581 BFGS: 28 16:56:19 -1004.948630 0.1519 BFGS: 29 16:56:20 -1004.956289 0.1441 BFGS: 30 16:56:21 -1004.961565 0.1434 BFGS: 31 16:56:21 -1004.966287 0.1348 BFGS: 32 16:56:22 -1004.973245 0.1441 BFGS: 33 16:56:23 -1004.984155 0.1574 BFGS: 34 16:56:25 -1004.994799 0.1572 BFGS: 35 16:56:25 -1005.004839 0.1518 BFGS: 36 16:56:27 -1005.014466 0.1498 BFGS: 37 16:56:27 -1005.024046 0.1503 BFGS: 38 16:56:28 -1005.033688 0.1524 BFGS: 39 16:56:29 -1005.043471 0.1550 BFGS: 40 16:56:30 -1005.053369 0.1574 BFGS: 41 16:56:31 -1005.063366 0.1592 BFGS: 42 16:56:32 -1005.073414 0.1603 BFGS: 43 16:56:33 -1005.083477 0.1607 BFGS: 44 16:56:33 -1005.093513 0.1603 BFGS: 45 16:56:34 -1005.103486 0.1592 BFGS: 46 16:56:35 -1005.113361 0.1574 BFGS: 47 16:56:35 -1005.123109 0.1551 BFGS: 48 16:56:36 -1005.132703 0.1522 BFGS: 49 16:56:37 -1005.142120 0.1489 BFGS: 50 16:56:38 -1005.151336 0.1452 BFGS: 51 16:56:38 -1005.160332 0.1410 BFGS: 52 16:56:39 -1005.169090 0.1365 BFGS: 53 16:56:40 -1005.177592 0.1317 BFGS: 54 16:56:40 -1005.185822 0.1266 BFGS: 55 16:56:41 -1005.193764 0.1212 BFGS: 56 16:56:42 -1005.201402 0.1155 BFGS: 57 16:56:43 -1005.208722 0.1096 BFGS: 58 16:56:43 -1005.215707 0.1034 BFGS: 59 16:56:44 -1005.222343 0.0970 BFGS: 60 16:56:45 -1005.228615 0.0942 BFGS: 61 16:56:46 -1005.234507 0.0939 BFGS: 62 16:56:47 -1005.240004 0.0936 BFGS: 63 16:56:48 -1005.245090 0.0934 BFGS: 64 16:56:49 -1005.249749 0.0932 BFGS: 65 16:56:50 -1005.253966 0.0930 BFGS: 66 16:56:51 -1005.257725 0.0929 BFGS: 67 16:56:52 -1005.261010 0.0929 BFGS: 68 16:56:53 -1005.263808 0.0929 BFGS: 69 16:56:54 -1005.266107 0.0930 BFGS: 70 16:56:54 -1005.267907 0.0933 BFGS: 71 16:56:55 -1005.269252 0.0937 BFGS: 72 16:56:56 -1005.270137 0.0941 BFGS: 73 16:56:56 -1005.271434 0.0946 BFGS: 74 16:56:57 -1005.273502 0.0952 BFGS: 75 16:56:58 -1005.275114 0.0950 BFGS: 76 16:56:58 -1005.276254 0.0949 BFGS: 77 16:56:59 -1005.277293 0.0956 BFGS: 78 16:57:00 -1005.279109 0.0972 BFGS: 79 16:57:01 -1005.283025 0.0996 BFGS: 80 16:57:02 -1005.285975 0.1004 BFGS: 81 16:57:02 -1005.288822 0.1008 BFGS: 82 16:57:03 -1005.291683 0.1008 BFGS: 83 16:57:03 -1005.294585 0.1008 BFGS: 84 16:57:04 -1005.297540 0.1025 BFGS: 85 16:57:04 -1005.300553 0.1075 BFGS: 86 16:57:05 -1005.303626 0.1120 BFGS: 87 16:57:06 -1005.306760 0.1162 BFGS: 88 16:57:06 -1005.309955 0.1200 BFGS: 89 16:57:07 -1005.313209 0.1235 BFGS: 90 16:57:07 -1005.316521 0.1268 BFGS: 91 16:57:08 -1005.319889 0.1298 BFGS: 92 16:57:09 -1005.323310 0.1327 BFGS: 93 16:57:09 -1005.326782 0.1355 BFGS: 94 16:57:10 -1005.330303 0.1381 BFGS: 95 16:57:11 -1005.333870 0.1405 BFGS: 96 16:57:11 -1005.337482 0.1429 BFGS: 97 16:57:12 -1005.341135 0.1451 BFGS: 98 16:57:13 -1005.344828 0.1472 BFGS: 99 16:57:14 -1005.348559 0.1493 BFGS: 100 16:57:14 -1005.352327 0.1512 BFGS: 101 16:57:15 -1005.356128 0.1531 BFGS: 102 16:57:16 -1005.359963 0.1549 BFGS: 103 16:57:17 -1005.363829 0.1567 BFGS: 104 16:57:17 -1005.367724 0.1584 BFGS: 105 16:57:18 -1005.371649 0.1598 BFGS: 106 16:57:19 -1005.375591 0.1614 BFGS: 107 16:57:19 -1005.379570 0.1630 BFGS: 108 16:57:20 -1005.383564 0.1645 BFGS: 109 16:57:21 -1005.387591 0.1660 BFGS: 110 16:57:21 -1005.391632 0.1674 BFGS: 111 16:57:22 -1005.395703 0.1688 BFGS: 112 16:57:22 -1005.399788 0.1701 BFGS: 113 16:57:23 -1005.403900 0.1714 BFGS: 114 16:57:24 -1005.408024 0.1727 BFGS: 115 16:57:24 -1005.412173 0.1740 BFGS: 116 16:57:25 -1005.416335 0.1752 BFGS: 117 16:57:25 -1005.420519 0.1764 BFGS: 118 16:57:26 -1005.424714 0.1775 BFGS: 119 16:57:26 -1005.428930 0.1787 BFGS: 120 16:57:27 -1005.433157 0.1798 BFGS: 121 16:57:27 -1005.437403 0.1809 BFGS: 122 16:57:28 -1005.441659 0.1819 BFGS: 123 16:57:29 -1005.445933 0.1830 BFGS: 124 16:57:29 -1005.450217 0.1840 BFGS: 125 16:57:30 -1005.454517 0.1850 BFGS: 126 16:57:30 -1005.458827 0.1860 BFGS: 127 16:57:31 -1005.463151 0.1870 BFGS: 128 16:57:31 -1005.467485 0.1879 BFGS: 129 16:57:31 -1005.471832 0.1889 BFGS: 130 16:57:32 -1005.476188 0.1898 BFGS: 131 16:57:33 -1005.480557 0.1907 BFGS: 132 16:57:33 -1005.484934 0.1916 BFGS: 133 16:57:33 -1005.489323 0.1925 BFGS: 134 16:57:34 -1005.493720 0.1933 BFGS: 135 16:57:34 -1005.498128 0.1942 BFGS: 136 16:57:34 -1005.502543 0.1950 BFGS: 137 16:57:34 -1005.506969 0.1958 BFGS: 138 16:57:34 -1005.511402 0.1966 BFGS: 139 16:57:35 -1005.515844 0.1974 BFGS: 140 16:57:35 -1005.520294 0.1982 BFGS: 141 16:57:35 -1005.524752 0.1989 BFGS: 142 16:57:36 -1005.529217 0.1997 BFGS: 143 16:57:36 -1005.533691 0.2004 BFGS: 144 16:57:37 -1005.538170 0.2011 BFGS: 145 16:57:37 -1005.542658 0.2018 BFGS: 146 16:57:38 -1005.547151 0.2025 BFGS: 147 16:57:38 -1005.551652 0.2032 BFGS: 148 16:57:39 -1005.556157 0.2039 BFGS: 149 16:57:39 -1005.560671 0.2046 BFGS: 150 16:57:39 -1005.565189 0.2052 BFGS: 151 16:57:40 -1005.569715 0.2059 BFGS: 152 16:57:40 -1005.574244 0.2065 BFGS: 153 16:57:41 -1005.578781 0.2071 BFGS: 154 16:57:42 -1005.583321 0.2077 BFGS: 155 16:57:42 -1005.587868 0.2083 BFGS: 156 16:57:43 -1005.592419 0.2089 BFGS: 157 16:57:43 -1005.596976 0.2095 BFGS: 158 16:57:44 -1005.601535 0.2101 BFGS: 159 16:57:45 -1005.606102 0.2106 BFGS: 160 16:57:45 -1005.610670 0.2112 BFGS: 161 16:57:45 -1005.615245 0.2117 BFGS: 162 16:57:46 -1005.619822 0.2123 BFGS: 163 16:57:46 -1005.624405 0.2128 BFGS: 164 16:57:46 -1005.628989 0.2133 BFGS: 165 16:57:47 -1005.633580 0.2138 BFGS: 166 16:57:48 -1005.638171 0.2143 BFGS: 167 16:57:48 -1005.642768 0.2148 BFGS: 168 16:57:49 -1005.647366 0.2153 BFGS: 169 16:57:50 -1005.651970 0.2157 BFGS: 170 16:57:51 -1005.656574 0.2162 BFGS: 171 16:57:52 -1005.661184 0.2167 BFGS: 172 16:57:52 -1005.665792 0.2171 BFGS: 173 16:57:53 -1005.670408 0.2175 BFGS: 174 16:57:53 -1005.675021 0.2180 BFGS: 175 16:57:54 -1005.679641 0.2184 BFGS: 176 16:57:55 -1005.684260 0.2188 BFGS: 177 16:57:55 -1005.688884 0.2192 BFGS: 178 16:57:56 -1005.693506 0.2196 BFGS: 179 16:57:56 -1005.698134 0.2200 BFGS: 180 16:57:57 -1005.702759 0.2203 BFGS: 181 16:57:57 -1005.707390 0.2207 BFGS: 182 16:57:58 -1005.712018 0.2211 BFGS: 183 16:57:58 -1005.716652 0.2214 BFGS: 184 16:57:59 -1005.721283 0.2218 BFGS: 185 16:57:59 -1005.725918 0.2221 BFGS: 186 16:58:00 -1005.730551 0.2224 BFGS: 187 16:58:01 -1005.735188 0.2227 BFGS: 188 16:58:01 -1005.739822 0.2231 BFGS: 189 16:58:02 -1005.744460 0.2234 BFGS: 190 16:58:02 -1005.749096 0.2237 BFGS: 191 16:58:03 -1005.753734 0.2239 BFGS: 192 16:58:03 -1005.758370 0.2242 BFGS: 193 16:58:04 -1005.763008 0.2245 BFGS: 194 16:58:04 -1005.767644 0.2247 BFGS: 195 16:58:05 -1005.772282 0.2250 BFGS: 196 16:58:05 -1005.776917 0.2252 BFGS: 197 16:58:06 -1005.781554 0.2255 BFGS: 198 16:58:06 -1005.786188 0.2257 BFGS: 199 16:58:07 -1005.790823 0.2259 BFGS: 200 16:58:07 -1005.795456 0.2262 BFGS: 201 16:58:08 -1005.800089 0.2264 BFGS: 202 16:58:08 -1005.804720 0.2266 BFGS: 203 16:58:09 -1005.809350 0.2268 BFGS: 204 16:58:09 -1005.813978 0.2269 BFGS: 205 16:58:10 -1005.818606 0.2271 BFGS: 206 16:58:11 -1005.823230 0.2273 BFGS: 207 16:58:11 -1005.827855 0.2274 BFGS: 208 16:58:11 -1005.832475 0.2276 BFGS: 209 16:58:12 -1005.837096 0.2277 BFGS: 210 16:58:12 -1005.841712 0.2279 BFGS: 211 16:58:13 -1005.846328 0.2280 BFGS: 212 16:58:13 -1005.850939 0.2281 BFGS: 213 16:58:14 -1005.855550 0.2282 BFGS: 214 16:58:15 -1005.860156 0.2283 BFGS: 215 16:58:15 -1005.864761 0.2284 BFGS: 216 16:58:16 -1005.869362 0.2285 BFGS: 217 16:58:17 -1005.873960 0.2286 BFGS: 218 16:58:18 -1005.878554 0.2287 BFGS: 219 16:58:18 -1005.883146 0.2287 BFGS: 220 16:58:19 -1005.887733 0.2288 BFGS: 221 16:58:19 -1005.892318 0.2288 BFGS: 222 16:58:20 -1005.896898 0.2289 BFGS: 223 16:58:21 -1005.901474 0.2289 BFGS: 224 16:58:21 -1005.906046 0.2289 BFGS: 225 16:58:22 -1005.910614 0.2289 BFGS: 226 16:58:22 -1005.915177 0.2289 BFGS: 227 16:58:23 -1005.919737 0.2289 BFGS: 228 16:58:23 -1005.924291 0.2289 BFGS: 229 16:58:24 -1005.928841 0.2289 BFGS: 230 16:58:25 -1005.933385 0.2289 BFGS: 231 16:58:25 -1005.937924 0.2288 BFGS: 232 16:58:26 -1005.942458 0.2288 BFGS: 233 16:58:26 -1005.946987 0.2287 BFGS: 234 16:58:27 -1005.951510 0.2287 BFGS: 235 16:58:27 -1005.956028 0.2286 BFGS: 236 16:58:28 -1005.960539 0.2285 BFGS: 237 16:58:28 -1005.965046 0.2285 BFGS: 238 16:58:29 -1005.969545 0.2284 BFGS: 239 16:58:30 -1005.974038 0.2283 BFGS: 240 16:58:31 -1005.978525 0.2282 BFGS: 241 16:58:31 -1005.983006 0.2280 BFGS: 242 16:58:32 -1005.987479 0.2279 BFGS: 243 16:58:33 -1005.991946 0.2278 BFGS: 244 16:58:33 -1005.996405 0.2276 BFGS: 245 16:58:34 -1006.000858 0.2275 BFGS: 246 16:58:35 -1006.005303 0.2273 BFGS: 247 16:58:35 -1006.009741 0.2271 BFGS: 248 16:58:36 -1006.014171 0.2270 BFGS: 249 16:58:36 -1006.018593 0.2268 BFGS: 250 16:58:36 -1006.023007 0.2266 BFGS: 251 16:58:37 -1006.027413 0.2264 BFGS: 252 16:58:38 -1006.031811 0.2262 BFGS: 253 16:58:38 -1006.036200 0.2259 BFGS: 254 16:58:38 -1006.040581 0.2257 BFGS: 255 16:58:39 -1006.044953 0.2255 BFGS: 256 16:58:39 -1006.049316 0.2252 BFGS: 257 16:58:40 -1006.053670 0.2249 BFGS: 258 16:58:41 -1006.058014 0.2247 BFGS: 259 16:58:41 -1006.062350 0.2244 BFGS: 260 16:58:42 -1006.066675 0.2241 BFGS: 261 16:58:42 -1006.070991 0.2238 BFGS: 262 16:58:43 -1006.075297 0.2235 BFGS: 263 16:58:43 -1006.079593 0.2232 BFGS: 264 16:58:44 -1006.083878 0.2229 BFGS: 265 16:58:44 -1006.088153 0.2225 BFGS: 266 16:58:45 -1006.092418 0.2222 BFGS: 267 16:58:45 -1006.096672 0.2218 BFGS: 268 16:58:46 -1006.100914 0.2215 BFGS: 269 16:58:46 -1006.105146 0.2211 BFGS: 270 16:58:47 -1006.109366 0.2207 BFGS: 271 16:58:48 -1006.113575 0.2203 BFGS: 272 16:58:49 -1006.117771 0.2199 BFGS: 273 16:58:50 -1006.121957 0.2195 BFGS: 274 16:58:50 -1006.126130 0.2191 BFGS: 275 16:58:51 -1006.130291 0.2186 BFGS: 276 16:58:51 -1006.134439 0.2182 BFGS: 277 16:58:52 -1006.138575 0.2177 BFGS: 278 16:58:53 -1006.142698 0.2172 BFGS: 279 16:58:53 -1006.146808 0.2168 BFGS: 280 16:58:54 -1006.150905 0.2163 BFGS: 281 16:58:54 -1006.154988 0.2158 BFGS: 282 16:58:55 -1006.159058 0.2153 BFGS: 283 16:58:55 -1006.163114 0.2147 BFGS: 284 16:58:55 -1006.167157 0.2142 BFGS: 285 16:58:56 -1006.171185 0.2137 BFGS: 286 16:58:56 -1006.175199 0.2131 BFGS: 287 16:58:57 -1006.179198 0.2126 BFGS: 288 16:58:57 -1006.183183 0.2120 BFGS: 289 16:58:58 -1006.187152 0.2114 BFGS: 290 16:58:58 -1006.191107 0.2108 BFGS: 291 16:58:59 -1006.195046 0.2102 BFGS: 292 16:58:59 -1006.198970 0.2096 BFGS: 293 16:58:59 -1006.202878 0.2089 BFGS: 294 16:59:00 -1006.206770 0.2083 BFGS: 295 16:59:00 -1006.210645 0.2076 BFGS: 296 16:59:01 -1006.214505 0.2069 BFGS: 297 16:59:01 -1006.218348 0.2063 BFGS: 298 16:59:02 -1006.222174 0.2056 BFGS: 299 16:59:03 -1006.225983 0.2049 BFGS: 300 16:59:03 -1006.229774 0.2041 BFGS: 301 16:59:04 -1006.233549 0.2034 BFGS: 302 16:59:04 -1006.237305 0.2026 BFGS: 303 16:59:05 -1006.241044 0.2019 BFGS: 304 16:59:05 -1006.244765 0.2011 BFGS: 305 16:59:06 -1006.248467 0.2003 BFGS: 306 16:59:06 -1006.252151 0.1995 BFGS: 307 16:59:07 -1006.255816 0.1987 BFGS: 308 16:59:07 -1006.259462 0.1979 BFGS: 309 16:59:08 -1006.263088 0.1970 BFGS: 310 16:59:08 -1006.266696 0.1962 BFGS: 311 16:59:08 -1006.270283 0.1953 BFGS: 312 16:59:09 -1006.273851 0.1944 BFGS: 313 16:59:09 -1006.277398 0.1935 BFGS: 314 16:59:10 -1006.280925 0.1926 BFGS: 315 16:59:10 -1006.284431 0.1917 BFGS: 316 16:59:11 -1006.287916 0.1908 BFGS: 317 16:59:12 -1006.291380 0.1898 BFGS: 318 16:59:12 -1006.294823 0.1888 BFGS: 319 16:59:12 -1006.298244 0.1879 BFGS: 320 16:59:13 -1006.301643 0.1869 BFGS: 321 16:59:13 -1006.305020 0.1858 BFGS: 322 16:59:14 -1006.308375 0.1848 BFGS: 323 16:59:14 -1006.311706 0.1837 BFGS: 324 16:59:15 -1006.315015 0.1827 BFGS: 325 16:59:15 -1006.318301 0.1816 BFGS: 326 16:59:16 -1006.321563 0.1805 BFGS: 327 16:59:16 -1006.324801 0.1794 BFGS: 328 16:59:16 -1006.328015 0.1782 BFGS: 329 16:59:17 -1006.331205 0.1771 BFGS: 330 16:59:17 -1006.334371 0.1759 BFGS: 331 16:59:18 -1006.337511 0.1747 BFGS: 332 16:59:18 -1006.340626 0.1735 BFGS: 333 16:59:19 -1006.343716 0.1723 BFGS: 334 16:59:20 -1006.346780 0.1711 BFGS: 335 16:59:20 -1006.349819 0.1698 BFGS: 336 16:59:20 -1006.352830 0.1685 BFGS: 337 16:59:21 -1006.355816 0.1672 BFGS: 338 16:59:21 -1006.358774 0.1659 BFGS: 339 16:59:22 -1006.361705 0.1645 BFGS: 340 16:59:22 -1006.364609 0.1632 BFGS: 341 16:59:23 -1006.367485 0.1618 BFGS: 342 16:59:23 -1006.370333 0.1604 BFGS: 343 16:59:24 -1006.373153 0.1589 BFGS: 344 16:59:24 -1006.375943 0.1575 BFGS: 345 16:59:25 -1006.378705 0.1560 BFGS: 346 16:59:25 -1006.381438 0.1545 BFGS: 347 16:59:26 -1006.384141 0.1530 BFGS: 348 16:59:26 -1006.386814 0.1514 BFGS: 349 16:59:26 -1006.389457 0.1499 BFGS: 350 16:59:27 -1006.392069 0.1483 BFGS: 351 16:59:27 -1006.394650 0.1467 BFGS: 352 16:59:27 -1006.397201 0.1450 BFGS: 353 16:59:27 -1006.399719 0.1433 BFGS: 354 16:59:28 -1006.402206 0.1416 BFGS: 355 16:59:28 -1006.404660 0.1399 BFGS: 356 16:59:29 -1006.407082 0.1381 BFGS: 357 16:59:30 -1006.409472 0.1364 BFGS: 358 16:59:30 -1006.411828 0.1345 BFGS: 359 16:59:31 -1006.414150 0.1327 BFGS: 360 16:59:31 -1006.416438 0.1308 BFGS: 361 16:59:31 -1006.418693 0.1289 BFGS: 362 16:59:32 -1006.420912 0.1270 BFGS: 363 16:59:32 -1006.423097 0.1250 BFGS: 364 16:59:33 -1006.425247 0.1230 BFGS: 365 16:59:34 -1006.427361 0.1209 BFGS: 366 16:59:34 -1006.429439 0.1188 BFGS: 367 16:59:35 -1006.431481 0.1167 BFGS: 368 16:59:35 -1006.433486 0.1145 BFGS: 369 16:59:36 -1006.435455 0.1123 BFGS: 370 16:59:36 -1006.437386 0.1101 BFGS: 371 16:59:36 -1006.439279 0.1091 BFGS: 372 16:59:37 -1006.441135 0.1087 BFGS: 373 16:59:38 -1006.442953 0.1083 BFGS: 374 16:59:38 -1006.444732 0.1079 BFGS: 375 16:59:39 -1006.446473 0.1075 BFGS: 376 16:59:39 -1006.448174 0.1070 BFGS: 377 16:59:40 -1006.449836 0.1066 BFGS: 378 16:59:40 -1006.451459 0.1061 BFGS: 379 16:59:41 -1006.453043 0.1056 BFGS: 380 16:59:41 -1006.454586 0.1051 BFGS: 381 16:59:42 -1006.456090 0.1046 BFGS: 382 16:59:42 -1006.457554 0.1041 BFGS: 383 16:59:42 -1006.458978 0.1035 BFGS: 384 16:59:43 -1006.460362 0.1030 BFGS: 385 16:59:44 -1006.461706 0.1024 BFGS: 386 16:59:44 -1006.463011 0.1018 BFGS: 387 16:59:44 -1006.464278 0.1011 BFGS: 388 16:59:45 -1006.465506 0.1005 BFGS: 389 16:59:45 -1006.466696 0.0998 BFGS: 390 16:59:46 -1006.467850 0.0990 BFGS: 391 16:59:46 -1006.468970 0.0983 BFGS: 392 16:59:47 -1006.470057 0.0974 BFGS: 393 16:59:47 -1006.471115 0.0966 BFGS: 394 16:59:48 -1006.472150 0.0958 BFGS: 395 16:59:48 -1006.473162 0.0948 BFGS: 396 16:59:49 -1006.474158 0.0937 BFGS: 397 16:59:49 -1006.475149 0.0924 BFGS: 398 16:59:49 -1006.476148 0.0932 BFGS: 399 16:59:50 -1006.477176 0.0953 BFGS: 400 16:59:50 -1006.478266 0.0977 BFGS: 401 16:59:51 -1006.479475 0.1005 BFGS: 402 16:59:51 -1006.480919 0.1038 BFGS: 403 16:59:52 -1006.482903 0.1087 BFGS: 404 16:59:52 -1006.484753 0.1121 BFGS: 405 16:59:52 -1006.486804 0.1140 BFGS: 406 16:59:52 -1006.489120 0.1143 BFGS: 407 16:59:53 -1006.490929 0.1138 BFGS: 408 16:59:53 -1006.492552 0.1130 BFGS: 409 16:59:53 -1006.494082 0.1120 BFGS: 410 16:59:54 -1006.495555 0.1111 BFGS: 411 16:59:54 -1006.496989 0.1102 BFGS: 412 16:59:55 -1006.498394 0.1093 BFGS: 413 16:59:56 -1006.499777 0.1085 BFGS: 414 16:59:56 -1006.501139 0.1078 BFGS: 415 16:59:56 -1006.502485 0.1071 BFGS: 416 16:59:57 -1006.503816 0.1064 BFGS: 417 16:59:57 -1006.505133 0.1058 BFGS: 418 16:59:58 -1006.506439 0.1051 BFGS: 419 16:59:58 -1006.507735 0.1045 BFGS: 420 16:59:59 -1006.509023 0.1039 BFGS: 421 17:00:00 -1006.510305 0.1032 BFGS: 422 17:00:00 -1006.511584 0.1026 BFGS: 423 17:00:01 -1006.512861 0.1019 BFGS: 424 17:00:01 -1006.514139 0.1012 BFGS: 425 17:00:02 -1006.515423 0.1005 BFGS: 426 17:00:02 -1006.516715 0.0997 BFGS: 427 17:00:03 -1006.518019 0.0988 BFGS: 428 17:00:03 -1006.519341 0.0980 BFGS: 429 17:00:04 -1006.520685 0.0970 BFGS: 430 17:00:04 -1006.522058 0.0960 BFGS: 431 17:00:04 -1006.523465 0.0949 BFGS: 432 17:00:05 -1006.524916 0.0938 BFGS: 433 17:00:06 -1006.526417 0.0925 BFGS: 434 17:00:06 -1006.527981 0.0911 BFGS: 435 17:00:07 -1006.529619 0.0897 BFGS: 436 17:00:07 -1006.531345 0.0880 BFGS: 437 17:00:08 -1006.533179 0.0862 BFGS: 438 17:00:08 -1006.535142 0.0842 BFGS: 439 17:00:08 -1006.537263 0.0820 BFGS: 440 17:00:09 -1006.539581 0.0795 BFGS: 441 17:00:09 -1006.542149 0.0766 BFGS: 442 17:00:10 -1006.545047 0.0755 BFGS: 443 17:00:10 -1006.548005 0.0763 BFGS: 444 17:00:11 -1006.550899 0.0768 BFGS: 445 17:00:11 -1006.553769 0.0771 BFGS: 446 17:00:11 -1006.556646 0.0771 BFGS: 447 17:00:12 -1006.559557 0.0769 BFGS: 448 17:00:12 -1006.562523 0.0764 BFGS: 449 17:00:13 -1006.565559 0.0757 BFGS: 450 17:00:13 -1006.568677 0.0748 BFGS: 451 17:00:14 -1006.571884 0.0737 BFGS: 452 17:00:15 -1006.575183 0.0723 BFGS: 453 17:00:15 -1006.578575 0.0707 BFGS: 454 17:00:15 -1006.581569 0.0692 BFGS: 455 17:00:16 -1006.584243 0.0678 BFGS: 456 17:00:16 -1006.586686 0.0663 BFGS: 457 17:00:17 -1006.588953 0.0649 BFGS: 458 17:00:17 -1006.591081 0.0635 BFGS: 459 17:00:18 -1006.593094 0.0621 BFGS: 460 17:00:18 -1006.595012 0.0608 BFGS: 461 17:00:19 -1006.596846 0.0594 BFGS: 462 17:00:19 -1006.598607 0.0581 BFGS: 463 17:00:20 -1006.600301 0.0567 BFGS: 464 17:00:20 -1006.601934 0.0554 BFGS: 465 17:00:21 -1006.603510 0.0540 BFGS: 466 17:00:21 -1006.605032 0.0527 BFGS: 467 17:00:22 -1006.606503 0.0513 BFGS: 468 17:00:22 -1006.607925 0.0500 BFGS: 469 17:00:23 -1006.609298 0.0486 BFGS: 470 17:00:23 -1006.610625 0.0472 BFGS: 471 17:00:24 -1006.611906 0.0459 BFGS: 472 17:00:24 -1006.613142 0.0445 BFGS: 473 17:00:25 -1006.614333 0.0431 BFGS: 474 17:00:25 -1006.615479 0.0417 BFGS: 475 17:00:26 -1006.616581 0.0403 BFGS: 476 17:00:26 -1006.617638 0.0388 BFGS: 477 17:00:27 -1006.618651 0.0374 BFGS: 478 17:00:27 -1006.619619 0.0359 BFGS: 479 17:00:28 -1006.620543 0.0344 BFGS: 480 17:00:28 -1006.621422 0.0330 BFGS: 481 17:00:29 -1006.622255 0.0314 BFGS: 482 17:00:29 -1006.623043 0.0299 BFGS: 483 17:00:29 -1006.623785 0.0284 BFGS: 484 17:00:30 -1006.624481 0.0268 BFGS: 485 17:00:30 -1006.625129 0.0252 BFGS: 486 17:00:31 -1006.625731 0.0235 BFGS: 487 17:00:31 -1006.626285 0.0219 BFGS: 488 17:00:31 -1006.626790 0.0202 BFGS: 489 17:00:32 -1006.627247 0.0184 BFGS: 490 17:00:32 -1006.627653 0.0166 BFGS: 491 17:00:32 -1006.628010 0.0148 BFGS: 492 17:00:33 -1006.628315 0.0129 BFGS: 493 17:00:33 -1006.628569 0.0109 BFGS: 494 17:00:34 -1006.628769 0.0089 BFGS: 495 17:00:34 -1006.628916 0.0067 BFGS: 496 17:00:34 -1006.629008 0.0045 BFGS: 497 17:00:35 -1006.629046 0.0028 BFGS: 498 17:00:35 -1006.629061 0.0025 BFGS: 499 17:00:35 -1006.629126 0.0041 BFGS: 500 17:00:36 -1006.629162 0.0050 BFGS: 501 17:00:36 -1006.629179 0.0038 BFGS: 502 17:00:37 -1006.629182 0.0027 BFGS: 503 17:00:37 -1006.629184 0.0014 BFGS: 504 17:00:38 -1006.629186 0.0010 BFGS: 505 17:00:38 -1006.629187 0.0017 BFGS: 506 17:00:38 -1006.629188 0.0012 BFGS: 507 17:00:39 -1006.629188 0.0009 BFGS: 508 17:00:39 -1006.629189 0.0006 BFGS: 509 17:00:39 -1006.629189 0.0003 BFGS: 510 17:00:40 -1006.629189 0.0001 BFGS: 511 17:00:40 -1006.629189 0.0001 BFGS: 512 17:00:41 -1006.629189 0.0001 BFGS: 513 17:00:41 -1006.629189 0.0000 BFGS: 514 17:00:42 -1006.629189 0.0000 BFGS: 515 17:00:42 -1006.629189 0.0000 BFGS: 516 17:00:43 -1006.629189 0.0000 BFGS: 517 17:00:43 -1006.629189 0.0000 BFGS: 518 17:00:43 -1006.629189 0.0000 BFGS: 519 17:00:44 -1006.629189 0.0000 BFGS: 520 17:00:44 -1006.629189 0.0000 BFGS: 521 17:00:44 -1006.629189 0.0000 BFGS: 522 17:00:45 -1006.629189 0.0000 BFGS: 523 17:00:45 -1006.629189 0.0000 BFGS: 524 17:00:46 -1006.629189 0.0000 BFGS: 525 17:00:46 -1006.629189 0.0000 BFGS: 526 17:00:46 -1006.629189 0.0000 BFGS: 527 17:00:47 -1006.629189 0.0000 BFGS: 528 17:00:47 -1006.629189 0.0000 BFGS: 529 17:00:48 -1006.629189 0.0000 Minimization converged after 529 steps. Maximum force component: 6.981153866340918e-09 eV/Angstrom Maximum stress component: 2.8631841435590265e-10 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'] basis = [[5.71644806e-35 5.88087626e-01 9.04005267e-02] [5.66529502e-35 4.11912374e-01 9.04005267e-02] [0.00000000e+00 5.88087626e-01 9.09599473e-01] [0.00000000e+00 4.11912374e-01 9.09599473e-01] [5.00000000e-01 8.80876262e-02 5.90400527e-01] [5.00000000e-01 9.11912374e-01 5.90400527e-01] [5.00000000e-01 8.80876262e-02 4.09599473e-01] [5.00000000e-01 9.11912374e-01 4.09599473e-01] [7.54895657e-01 9.20529739e-01 1.94349764e-16] [2.45104343e-01 7.94702610e-02 1.94349764e-16] [2.45104343e-01 9.20529739e-01 1.94349764e-16] [7.54895657e-01 7.94702610e-02 1.94349764e-16] [2.54895657e-01 4.20529739e-01 5.00000000e-01] [7.45104343e-01 5.79470261e-01 5.00000000e-01] [7.45104343e-01 4.20529739e-01 5.00000000e-01] [2.54895657e-01 5.79470261e-01 5.00000000e-01] [9.43334444e-01 0.00000000e+00 4.10207773e-01] [5.66655559e-02 0.00000000e+00 4.10207773e-01] [5.66655559e-02 0.00000000e+00 5.89792227e-01] [9.43334444e-01 0.00000000e+00 5.89792227e-01] [4.43334444e-01 5.00000000e-01 9.10207773e-01] [5.56665556e-01 5.00000000e-01 9.10207773e-01] [5.56665556e-01 5.00000000e-01 8.97922267e-02] [4.43334444e-01 5.00000000e-01 8.97922267e-02] [3.18809258e-01 4.20137236e-01 7.54381610e-01] [6.81190742e-01 5.79862764e-01 7.54381610e-01] [6.81190742e-01 4.20137236e-01 2.45618390e-01] [3.18809258e-01 5.79862764e-01 2.45618390e-01] [8.18809258e-01 9.20137236e-01 2.54381610e-01] [1.81190742e-01 7.98627638e-02 2.54381610e-01] [1.81190742e-01 9.20137236e-01 7.45618390e-01] [8.18809258e-01 7.98627638e-02 7.45618390e-01] [6.81190742e-01 5.79862764e-01 2.45618390e-01] [3.18809258e-01 4.20137236e-01 2.45618390e-01] [3.18809258e-01 5.79862764e-01 7.54381610e-01] [6.81190742e-01 4.20137236e-01 7.54381610e-01] [1.81190742e-01 7.98627638e-02 7.45618390e-01] [8.18809258e-01 9.20137236e-01 7.45618390e-01] [8.18809258e-01 7.98627638e-02 2.54381610e-01] [1.81190742e-01 9.20137236e-01 2.54381610e-01] [3.98384070e-01 3.71961119e-01 8.36674716e-01] [6.01615930e-01 6.28038881e-01 8.36674716e-01] [6.01615930e-01 3.71961119e-01 1.63325284e-01] [3.98384070e-01 6.28038881e-01 1.63325284e-01] [8.98384070e-01 8.71961119e-01 3.36674716e-01] [1.01615930e-01 1.28038881e-01 3.36674716e-01] [1.01615930e-01 8.71961119e-01 6.63325284e-01] [8.98384070e-01 1.28038881e-01 6.63325284e-01] [6.01615930e-01 6.28038881e-01 1.63325284e-01] [3.98384070e-01 3.71961119e-01 1.63325284e-01] [3.98384070e-01 6.28038881e-01 8.36674716e-01] [6.01615930e-01 3.71961119e-01 8.36674716e-01] [1.01615930e-01 1.28038881e-01 6.63325284e-01] [8.98384070e-01 8.71961119e-01 6.63325284e-01] [8.98384070e-01 1.28038881e-01 3.36674716e-01] [1.01615930e-01 8.71961119e-01 3.36674716e-01] [2.87770739e-01 3.41119989e-01 6.26322754e-01] [7.12229261e-01 6.58880011e-01 6.26322754e-01] [7.12229261e-01 3.41119989e-01 3.73677246e-01] [2.87770739e-01 6.58880011e-01 3.73677246e-01] [7.87770739e-01 8.41119989e-01 1.26322754e-01] [2.12229261e-01 1.58880011e-01 1.26322754e-01] [2.12229261e-01 8.41119989e-01 8.73677246e-01] [7.87770739e-01 1.58880011e-01 8.73677246e-01] [7.12229261e-01 6.58880011e-01 3.73677246e-01] [2.87770739e-01 3.41119989e-01 3.73677246e-01] [2.87770739e-01 6.58880011e-01 6.26322754e-01] [7.12229261e-01 3.41119989e-01 6.26322754e-01] [2.12229261e-01 1.58880011e-01 8.73677246e-01] [7.87770739e-01 8.41119989e-01 8.73677246e-01] [7.87770739e-01 1.58880011e-01 1.26322754e-01] [2.12229261e-01 8.41119989e-01 1.26322754e-01] [4.48493345e-01 2.45364145e-01 7.86070084e-01] [5.51506655e-01 7.54635855e-01 7.86070084e-01] [5.51506655e-01 2.45364145e-01 2.13929916e-01] [4.48493345e-01 7.54635855e-01 2.13929916e-01] [9.48493345e-01 7.45364145e-01 2.86070084e-01] [5.15066551e-02 2.54635855e-01 2.86070084e-01] [5.15066551e-02 7.45364145e-01 7.13929916e-01] [9.48493345e-01 2.54635855e-01 7.13929916e-01] [5.51506655e-01 7.54635855e-01 2.13929916e-01] [4.48493345e-01 2.45364145e-01 2.13929916e-01] [4.48493345e-01 7.54635855e-01 7.86070084e-01] [5.51506655e-01 2.45364145e-01 7.86070084e-01] [5.15066551e-02 2.54635855e-01 7.13929916e-01] [9.48493345e-01 7.45364145e-01 7.13929916e-01] [9.48493345e-01 2.54635855e-01 2.86070084e-01] [5.15066551e-02 7.45364145e-01 2.86070084e-01] [3.38959407e-01 2.12216684e-01 5.79548687e-01] [6.61040593e-01 7.87783316e-01 5.79548687e-01] [6.61040593e-01 2.12216684e-01 4.20451313e-01] [3.38959407e-01 7.87783316e-01 4.20451313e-01] [8.38959407e-01 7.12216684e-01 7.95486874e-02] [1.61040593e-01 2.87783316e-01 7.95486874e-02] [1.61040593e-01 7.12216684e-01 9.20451313e-01] [8.38959407e-01 2.87783316e-01 9.20451313e-01] [6.61040593e-01 7.87783316e-01 4.20451313e-01] [3.38959407e-01 2.12216684e-01 4.20451313e-01] [3.38959407e-01 7.87783316e-01 5.79548687e-01] [6.61040593e-01 2.12216684e-01 5.79548687e-01] [1.61040593e-01 2.87783316e-01 9.20451313e-01] [8.38959407e-01 7.12216684e-01 9.20451313e-01] [8.38959407e-01 2.87783316e-01 7.95486874e-02] [1.61040593e-01 7.12216684e-01 7.95486874e-02] [4.18593748e-01 1.62721636e-01 6.60932244e-01] [5.81406252e-01 8.37278364e-01 6.60932244e-01] [5.81406252e-01 1.62721636e-01 3.39067756e-01] [4.18593748e-01 8.37278364e-01 3.39067756e-01] [9.18593748e-01 6.62721636e-01 1.60932244e-01] [8.14062524e-02 3.37278364e-01 1.60932244e-01] [8.14062524e-02 6.62721636e-01 8.39067756e-01] [9.18593748e-01 3.37278364e-01 8.39067756e-01] [5.81406252e-01 8.37278364e-01 3.39067756e-01] [4.18593748e-01 1.62721636e-01 3.39067756e-01] [4.18593748e-01 8.37278364e-01 6.60932244e-01] [5.81406252e-01 1.62721636e-01 6.60932244e-01] [8.14062524e-02 3.37278364e-01 8.39067756e-01] [9.18593748e-01 6.62721636e-01 8.39067756e-01] [9.18593748e-01 3.37278364e-01 1.60932244e-01] [8.14062524e-02 6.62721636e-01 1.60932244e-01]] cellpar = Cell([[14.44493975690961, 0.0, 0.0], [0.0, 9.261007462166903, -1.3941393108053968e-33], [0.0, 2.2689869663469186e-31, 9.301445050106286]]) forces = [[ 0.00000000e+00 5.95779236e-10 -6.09508559e-09] [ 0.00000000e+00 -5.95779236e-10 -6.09508559e-09] [ 0.00000000e+00 5.95779236e-10 6.09508559e-09] [ 0.00000000e+00 -5.95779236e-10 6.09508559e-09] [ 0.00000000e+00 5.95779236e-10 -6.09508559e-09] [ 0.00000000e+00 -5.95779236e-10 -6.09508559e-09] [ 0.00000000e+00 5.95779236e-10 6.09508559e-09] [ 0.00000000e+00 -5.95779236e-10 6.09508559e-09] [ 2.04233960e-09 3.73725980e-09 -5.62601944e-43] [-2.04233960e-09 -3.73725980e-09 5.62601944e-43] [-2.04233960e-09 3.73725980e-09 -5.62601944e-43] [ 2.04233960e-09 -3.73725980e-09 5.62601944e-43] [ 2.04233960e-09 3.73725980e-09 -5.62601944e-43] [-2.04233960e-09 -3.73725980e-09 5.62601944e-43] [-2.04233960e-09 3.73725980e-09 -5.62601944e-43] [ 2.04233960e-09 -3.73725980e-09 5.62601944e-43] [ 1.36141271e-09 1.63828839e-40 6.71597044e-09] [-1.36141271e-09 1.63828839e-40 6.71597044e-09] [-1.36141271e-09 -1.63828839e-40 -6.71597044e-09] [ 1.36141271e-09 -1.63828839e-40 -6.71597044e-09] [ 1.36141271e-09 1.63828839e-40 6.71597044e-09] [-1.36141271e-09 1.63828839e-40 6.71597044e-09] [-1.36141271e-09 -1.63828839e-40 -6.71597044e-09] [ 1.36141271e-09 -1.63828839e-40 -6.71597044e-09] [-3.69354400e-09 9.88366235e-10 -1.26028436e-09] [ 3.69354400e-09 -9.88366235e-10 -1.26028436e-09] [ 3.69354400e-09 9.88366235e-10 1.26028436e-09] [-3.69354400e-09 -9.88366235e-10 1.26028436e-09] [-3.69354400e-09 9.88366235e-10 -1.26028436e-09] [ 3.69354400e-09 -9.88366235e-10 -1.26028436e-09] [ 3.69354400e-09 9.88366235e-10 1.26028436e-09] [-3.69354400e-09 -9.88366235e-10 1.26028436e-09] [ 3.69354400e-09 -9.88366235e-10 1.26028436e-09] [-3.69354400e-09 9.88366235e-10 1.26028436e-09] [-3.69354400e-09 -9.88366235e-10 -1.26028436e-09] [ 3.69354400e-09 9.88366235e-10 -1.26028436e-09] [ 3.69354400e-09 -9.88366235e-10 1.26028436e-09] [-3.69354400e-09 9.88366235e-10 1.26028436e-09] [-3.69354400e-09 -9.88366235e-10 -1.26028436e-09] [ 3.69354400e-09 9.88366235e-10 -1.26028436e-09] [-1.79925096e-09 1.34969525e-09 8.59866036e-10] [ 1.79925096e-09 -1.34969525e-09 8.59866036e-10] [ 1.79925096e-09 1.34969525e-09 -8.59866036e-10] [-1.79925096e-09 -1.34969525e-09 -8.59866036e-10] [-1.79925096e-09 1.34969525e-09 8.59866036e-10] [ 1.79925096e-09 -1.34969525e-09 8.59866036e-10] [ 1.79925096e-09 1.34969525e-09 -8.59866036e-10] [-1.79925096e-09 -1.34969525e-09 -8.59866036e-10] [ 1.79925096e-09 -1.34969525e-09 -8.59866036e-10] [-1.79925096e-09 1.34969525e-09 -8.59866036e-10] [-1.79925096e-09 -1.34969525e-09 8.59866036e-10] [ 1.79925096e-09 1.34969525e-09 8.59866036e-10] [ 1.79925096e-09 -1.34969525e-09 -8.59866036e-10] [-1.79925096e-09 1.34969525e-09 -8.59866036e-10] [-1.79925096e-09 -1.34969525e-09 8.59866036e-10] [ 1.79925096e-09 1.34969525e-09 8.59866036e-10] [-4.67764792e-09 -1.87282625e-10 1.44356101e-09] [ 4.67764792e-09 1.87282625e-10 1.44356101e-09] [ 4.67764792e-09 -1.87282625e-10 -1.44356101e-09] [-4.67764792e-09 1.87282625e-10 -1.44356101e-09] [-4.67764792e-09 -1.87282625e-10 1.44356101e-09] [ 4.67764792e-09 1.87282625e-10 1.44356101e-09] [ 4.67764792e-09 -1.87282625e-10 -1.44356101e-09] [-4.67764792e-09 1.87282625e-10 -1.44356101e-09] [ 4.67764792e-09 1.87282625e-10 -1.44356101e-09] [-4.67764792e-09 -1.87282625e-10 -1.44356101e-09] [-4.67764792e-09 1.87282625e-10 1.44356101e-09] [ 4.67764792e-09 -1.87282625e-10 1.44356101e-09] [ 4.67764792e-09 1.87282625e-10 -1.44356101e-09] [-4.67764792e-09 -1.87282625e-10 -1.44356101e-09] [-4.67764792e-09 1.87282625e-10 1.44356101e-09] [ 4.67764792e-09 -1.87282625e-10 1.44356101e-09] [ 3.90887647e-09 -1.42666984e-09 1.19286423e-10] [-3.90887647e-09 1.42666984e-09 1.19286423e-10] [-3.90887647e-09 -1.42666984e-09 -1.19286423e-10] [ 3.90887647e-09 1.42666984e-09 -1.19286423e-10] [ 3.90887647e-09 -1.42666984e-09 1.19286423e-10] [-3.90887647e-09 1.42666984e-09 1.19286423e-10] [-3.90887647e-09 -1.42666984e-09 -1.19286423e-10] [ 3.90887647e-09 1.42666984e-09 -1.19286423e-10] [-3.90887647e-09 1.42666984e-09 -1.19286423e-10] [ 3.90887647e-09 -1.42666984e-09 -1.19286423e-10] [ 3.90887647e-09 1.42666984e-09 1.19286423e-10] [-3.90887647e-09 -1.42666984e-09 1.19286423e-10] [-3.90887647e-09 1.42666984e-09 -1.19286423e-10] [ 3.90887647e-09 -1.42666984e-09 -1.19286423e-10] [ 3.90887647e-09 1.42666984e-09 1.19286423e-10] [-3.90887647e-09 -1.42666984e-09 1.19286423e-10] [-1.79862606e-10 1.46896345e-09 -9.44642730e-10] [ 1.79862606e-10 -1.46896345e-09 -9.44642730e-10] [ 1.79862606e-10 1.46896345e-09 9.44642730e-10] [-1.79862606e-10 -1.46896345e-09 9.44642730e-10] [-1.79862606e-10 1.46896345e-09 -9.44642730e-10] [ 1.79862606e-10 -1.46896345e-09 -9.44642730e-10] [ 1.79862606e-10 1.46896345e-09 9.44642730e-10] [-1.79862606e-10 -1.46896345e-09 9.44642730e-10] [ 1.79862606e-10 -1.46896345e-09 9.44642730e-10] [-1.79862606e-10 1.46896345e-09 9.44642730e-10] [-1.79862606e-10 -1.46896345e-09 -9.44642730e-10] [ 1.79862606e-10 1.46896345e-09 -9.44642730e-10] [ 1.79862606e-10 -1.46896345e-09 9.44642730e-10] [-1.79862606e-10 1.46896345e-09 9.44642730e-10] [-1.79862606e-10 -1.46896345e-09 -9.44642730e-10] [ 1.79862606e-10 1.46896345e-09 -9.44642730e-10] [-5.83990355e-09 -6.98115387e-09 1.78850121e-09] [ 5.83990355e-09 6.98115387e-09 1.78850121e-09] [ 5.83990355e-09 -6.98115387e-09 -1.78850121e-09] [-5.83990355e-09 6.98115387e-09 -1.78850121e-09] [-5.83990355e-09 -6.98115387e-09 1.78850121e-09] [ 5.83990355e-09 6.98115387e-09 1.78850121e-09] [ 5.83990355e-09 -6.98115387e-09 -1.78850121e-09] [-5.83990355e-09 6.98115387e-09 -1.78850121e-09] [ 5.83990355e-09 6.98115387e-09 -1.78850121e-09] [-5.83990355e-09 -6.98115387e-09 -1.78850121e-09] [-5.83990355e-09 6.98115387e-09 1.78850121e-09] [ 5.83990355e-09 -6.98115387e-09 1.78850121e-09] [ 5.83990355e-09 6.98115387e-09 -1.78850121e-09] [-5.83990355e-09 -6.98115387e-09 -1.78850121e-09] [-5.83990355e-09 6.98115387e-09 1.78850121e-09] [ 5.83990355e-09 -6.98115387e-09 1.78850121e-09]] stress = [-2.86318414e-10 -2.17175989e-10 -2.11449962e-10 9.45369251e-44 0.00000000e+00 0.00000000e+00] energy per atom = -8.285685125839397 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0