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_KimJungLee_2010_FeNbC__MO_072689718616_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 11:02:48 -1629.764945 1.6831 BFGS: 1 11:02:48 -1633.772193 0.3944 BFGS: 2 11:02:48 -1633.976311 0.1962 BFGS: 3 11:02:49 -1634.082931 0.1645 BFGS: 4 11:02:49 -1634.219514 0.2404 BFGS: 5 11:02:49 -1634.264651 0.1087 BFGS: 6 11:02:49 -1634.277149 0.0865 BFGS: 7 11:02:49 -1634.279670 0.0873 BFGS: 8 11:02:49 -1634.280795 0.0886 BFGS: 9 11:02:49 -1634.281802 0.0900 BFGS: 10 11:02:50 -1634.282796 0.0910 BFGS: 11 11:02:50 -1634.285509 0.0926 BFGS: 12 11:02:50 -1634.292168 0.0950 BFGS: 13 11:02:50 -1634.300473 0.0995 BFGS: 14 11:02:50 -1634.309681 0.1157 BFGS: 15 11:02:50 -1634.319588 0.1278 BFGS: 16 11:02:50 -1634.330005 0.1374 BFGS: 17 11:02:51 -1634.340804 0.1453 BFGS: 18 11:02:51 -1634.351897 0.1520 BFGS: 19 11:02:51 -1634.363221 0.1579 BFGS: 20 11:02:51 -1634.374733 0.1632 BFGS: 21 11:02:51 -1634.386399 0.1680 BFGS: 22 11:02:51 -1634.398194 0.1724 BFGS: 23 11:02:51 -1634.410099 0.1764 BFGS: 24 11:02:52 -1634.422096 0.1802 BFGS: 25 11:02:52 -1634.434174 0.1838 BFGS: 26 11:02:52 -1634.446322 0.1871 BFGS: 27 11:02:52 -1634.458529 0.1904 BFGS: 28 11:02:52 -1634.470788 0.1935 BFGS: 29 11:02:52 -1634.483092 0.1965 BFGS: 30 11:02:52 -1634.495434 0.1994 BFGS: 31 11:02:53 -1634.507809 0.2022 BFGS: 32 11:02:53 -1634.520210 0.2050 BFGS: 33 11:02:53 -1634.532632 0.2077 BFGS: 34 11:02:53 -1634.545071 0.2104 BFGS: 35 11:02:53 -1634.557520 0.2130 BFGS: 36 11:02:53 -1634.569973 0.2157 BFGS: 37 11:02:53 -1634.582384 0.2184 BFGS: 38 11:02:54 -1634.594684 0.2213 BFGS: 39 11:02:54 -1634.606782 0.2246 BFGS: 40 11:02:54 -1634.618535 0.2284 BFGS: 41 11:02:54 -1634.629692 0.2331 BFGS: 42 11:02:54 -1634.639874 0.2391 BFGS: 43 11:02:54 -1634.653375 0.2365 BFGS: 44 11:02:54 -1634.665745 0.2376 BFGS: 45 11:02:55 -1634.678304 0.2385 BFGS: 46 11:02:55 -1634.690993 0.2393 BFGS: 47 11:02:55 -1634.703772 0.2401 BFGS: 48 11:02:55 -1634.716611 0.2408 BFGS: 49 11:02:55 -1634.729488 0.2415 BFGS: 50 11:02:55 -1634.742383 0.2423 BFGS: 51 11:02:55 -1634.755271 0.2430 BFGS: 52 11:02:56 -1634.768199 0.2437 BFGS: 53 11:02:56 -1634.781206 0.2443 BFGS: 54 11:02:56 -1634.794321 0.2448 BFGS: 55 11:02:56 -1634.807562 0.2453 BFGS: 56 11:02:56 -1634.820939 0.2457 BFGS: 57 11:02:56 -1634.834450 0.2459 BFGS: 58 11:02:56 -1634.848091 0.2462 BFGS: 59 11:02:57 -1634.861854 0.2463 BFGS: 60 11:02:57 -1634.875728 0.2464 BFGS: 61 11:02:57 -1634.889703 0.2464 BFGS: 62 11:02:57 -1634.903767 0.2464 BFGS: 63 11:02:57 -1634.917912 0.2463 BFGS: 64 11:02:57 -1634.932128 0.2462 BFGS: 65 11:02:57 -1634.946408 0.2461 BFGS: 66 11:02:58 -1634.960745 0.2459 BFGS: 67 11:02:58 -1634.975132 0.2457 BFGS: 68 11:02:58 -1634.989565 0.2456 BFGS: 69 11:02:58 -1635.004039 0.2453 BFGS: 70 11:02:58 -1635.018550 0.2451 BFGS: 71 11:02:58 -1635.033096 0.2449 BFGS: 72 11:02:59 -1635.047672 0.2447 BFGS: 73 11:02:59 -1635.062277 0.2444 BFGS: 74 11:02:59 -1635.076909 0.2442 BFGS: 75 11:02:59 -1635.091566 0.2439 BFGS: 76 11:02:59 -1635.106246 0.2437 BFGS: 77 11:02:59 -1635.120949 0.2434 BFGS: 78 11:02:59 -1635.135672 0.2431 BFGS: 79 11:03:00 -1635.150416 0.2429 BFGS: 80 11:03:00 -1635.165179 0.2426 BFGS: 81 11:03:00 -1635.179960 0.2423 BFGS: 82 11:03:00 -1635.194759 0.2421 BFGS: 83 11:03:00 -1635.209576 0.2418 BFGS: 84 11:03:00 -1635.224410 0.2415 BFGS: 85 11:03:00 -1635.239261 0.2412 BFGS: 86 11:03:01 -1635.254128 0.2410 BFGS: 87 11:03:01 -1635.269010 0.2407 BFGS: 88 11:03:01 -1635.283909 0.2404 BFGS: 89 11:03:01 -1635.298823 0.2402 BFGS: 90 11:03:01 -1635.313752 0.2399 BFGS: 91 11:03:01 -1635.328697 0.2396 BFGS: 92 11:03:02 -1635.343657 0.2394 BFGS: 93 11:03:02 -1635.358631 0.2391 BFGS: 94 11:03:02 -1635.373621 0.2388 BFGS: 95 11:03:02 -1635.388625 0.2386 BFGS: 96 11:03:02 -1635.403644 0.2383 BFGS: 97 11:03:02 -1635.418677 0.2380 BFGS: 98 11:03:02 -1635.433725 0.2378 BFGS: 99 11:03:03 -1635.448787 0.2375 BFGS: 100 11:03:03 -1635.463863 0.2372 BFGS: 101 11:03:03 -1635.478954 0.2370 BFGS: 102 11:03:03 -1635.494059 0.2367 BFGS: 103 11:03:03 -1635.509178 0.2365 BFGS: 104 11:03:03 -1635.524311 0.2362 BFGS: 105 11:03:03 -1635.539458 0.2360 BFGS: 106 11:03:04 -1635.554619 0.2357 BFGS: 107 11:03:04 -1635.569795 0.2354 BFGS: 108 11:03:04 -1635.584984 0.2352 BFGS: 109 11:03:04 -1635.600187 0.2349 BFGS: 110 11:03:04 -1635.615405 0.2347 BFGS: 111 11:03:04 -1635.630636 0.2344 BFGS: 112 11:03:05 -1635.645881 0.2342 BFGS: 113 11:03:05 -1635.661139 0.2339 BFGS: 114 11:03:05 -1635.676412 0.2337 BFGS: 115 11:03:05 -1635.691698 0.2335 BFGS: 116 11:03:05 -1635.706998 0.2332 BFGS: 117 11:03:05 -1635.722312 0.2330 BFGS: 118 11:03:06 -1635.737639 0.2327 BFGS: 119 11:03:06 -1635.752981 0.2325 BFGS: 120 11:03:06 -1635.768335 0.2322 BFGS: 121 11:03:06 -1635.783704 0.2320 BFGS: 122 11:03:06 -1635.799086 0.2318 BFGS: 123 11:03:06 -1635.814481 0.2315 BFGS: 124 11:03:06 -1635.829890 0.2313 BFGS: 125 11:03:07 -1635.845313 0.2310 BFGS: 126 11:03:07 -1635.860749 0.2308 BFGS: 127 11:03:07 -1635.876199 0.2306 BFGS: 128 11:03:07 -1635.891662 0.2303 BFGS: 129 11:03:07 -1635.907138 0.2301 BFGS: 130 11:03:07 -1635.922628 0.2299 BFGS: 131 11:03:08 -1635.938131 0.2296 BFGS: 132 11:03:08 -1635.953648 0.2294 BFGS: 133 11:03:08 -1635.969177 0.2292 BFGS: 134 11:03:08 -1635.984721 0.2290 BFGS: 135 11:03:08 -1636.000277 0.2287 BFGS: 136 11:03:08 -1636.015847 0.2285 BFGS: 137 11:03:08 -1636.031430 0.2283 BFGS: 138 11:03:09 -1636.047026 0.2280 BFGS: 139 11:03:09 -1636.062636 0.2278 BFGS: 140 11:03:09 -1636.078258 0.2276 BFGS: 141 11:03:09 -1636.093894 0.2274 BFGS: 142 11:03:09 -1636.109543 0.2272 BFGS: 143 11:03:09 -1636.125205 0.2269 BFGS: 144 11:03:10 -1636.140880 0.2267 BFGS: 145 11:03:10 -1636.156569 0.2265 BFGS: 146 11:03:10 -1636.172270 0.2263 BFGS: 147 11:03:10 -1636.187985 0.2261 BFGS: 148 11:03:10 -1636.203712 0.2258 BFGS: 149 11:03:10 -1636.219452 0.2256 BFGS: 150 11:03:11 -1636.235206 0.2254 BFGS: 151 11:03:11 -1636.250972 0.2252 BFGS: 152 11:03:11 -1636.266752 0.2250 BFGS: 153 11:03:11 -1636.282544 0.2248 BFGS: 154 11:03:11 -1636.298349 0.2246 BFGS: 155 11:03:11 -1636.314167 0.2244 BFGS: 156 11:03:11 -1636.329998 0.2241 BFGS: 157 11:03:12 -1636.345842 0.2239 BFGS: 158 11:03:12 -1636.361699 0.2237 BFGS: 159 11:03:12 -1636.377569 0.2235 BFGS: 160 11:03:12 -1636.393451 0.2233 BFGS: 161 11:03:12 -1636.409346 0.2231 BFGS: 162 11:03:12 -1636.425254 0.2229 BFGS: 163 11:03:13 -1636.441175 0.2227 BFGS: 164 11:03:13 -1636.457108 0.2225 BFGS: 165 11:03:13 -1636.473055 0.2223 BFGS: 166 11:03:13 -1636.489014 0.2221 BFGS: 167 11:03:13 -1636.504985 0.2219 BFGS: 168 11:03:13 -1636.520970 0.2217 BFGS: 169 11:03:14 -1636.536967 0.2215 BFGS: 170 11:03:14 -1636.552977 0.2213 BFGS: 171 11:03:14 -1636.568999 0.2211 BFGS: 172 11:03:14 -1636.585034 0.2209 BFGS: 173 11:03:14 -1636.601082 0.2207 BFGS: 174 11:03:14 -1636.617142 0.2205 BFGS: 175 11:03:15 -1636.633215 0.2203 BFGS: 176 11:03:15 -1636.649301 0.2201 BFGS: 177 11:03:15 -1636.665399 0.2199 BFGS: 178 11:03:15 -1636.681510 0.2197 BFGS: 179 11:03:15 -1636.697633 0.2195 BFGS: 180 11:03:15 -1636.713769 0.2193 BFGS: 181 11:03:15 -1636.729918 0.2191 BFGS: 182 11:03:16 -1636.746079 0.2189 BFGS: 183 11:03:16 -1636.762253 0.2187 BFGS: 184 11:03:16 -1636.778439 0.2185 BFGS: 185 11:03:16 -1636.794637 0.2183 BFGS: 186 11:03:16 -1636.810849 0.2182 BFGS: 187 11:03:16 -1636.827072 0.2180 BFGS: 188 11:03:17 -1636.843308 0.2178 BFGS: 189 11:03:17 -1636.859557 0.2176 BFGS: 190 11:03:17 -1636.875818 0.2174 BFGS: 191 11:03:17 -1636.892092 0.2172 BFGS: 192 11:03:17 -1636.908378 0.2170 BFGS: 193 11:03:17 -1636.924677 0.2168 BFGS: 194 11:03:18 -1636.940988 0.2167 BFGS: 195 11:03:18 -1636.957312 0.2165 BFGS: 196 11:03:18 -1636.973648 0.2163 BFGS: 197 11:03:18 -1636.989997 0.2161 BFGS: 198 11:03:18 -1637.006358 0.2159 BFGS: 199 11:03:18 -1637.022731 0.2157 BFGS: 200 11:03:18 -1637.039118 0.2155 BFGS: 201 11:03:19 -1637.055516 0.2154 BFGS: 202 11:03:19 -1637.071927 0.2152 BFGS: 203 11:03:19 -1637.088351 0.2150 BFGS: 204 11:03:19 -1637.104787 0.2148 BFGS: 205 11:03:19 -1637.121235 0.2146 BFGS: 206 11:03:19 -1637.137696 0.2145 BFGS: 207 11:03:20 -1637.154170 0.2143 BFGS: 208 11:03:20 -1637.170656 0.2141 BFGS: 209 11:03:20 -1637.187154 0.2139 BFGS: 210 11:03:20 -1637.203665 0.2137 BFGS: 211 11:03:20 -1637.220189 0.2136 BFGS: 212 11:03:20 -1637.236725 0.2134 BFGS: 213 11:03:21 -1637.253273 0.2132 BFGS: 214 11:03:21 -1637.269835 0.2130 BFGS: 215 11:03:21 -1637.286408 0.2129 BFGS: 216 11:03:21 -1637.302994 0.2127 BFGS: 217 11:03:21 -1637.319593 0.2125 BFGS: 218 11:03:21 -1637.336205 0.2123 BFGS: 219 11:03:22 -1637.352829 0.2122 BFGS: 220 11:03:22 -1637.369465 0.2120 BFGS: 221 11:03:22 -1637.386114 0.2118 BFGS: 222 11:03:22 -1637.402776 0.2116 BFGS: 223 11:03:22 -1637.419451 0.2115 BFGS: 224 11:03:22 -1637.436138 0.2113 BFGS: 225 11:03:22 -1637.452838 0.2111 BFGS: 226 11:03:23 -1637.469550 0.2109 BFGS: 227 11:03:23 -1637.486276 0.2108 BFGS: 228 11:03:23 -1637.503014 0.2106 BFGS: 229 11:03:23 -1637.519764 0.2104 BFGS: 230 11:03:23 -1637.536528 0.2102 BFGS: 231 11:03:23 -1637.553304 0.2101 BFGS: 232 11:03:24 -1637.570093 0.2099 BFGS: 233 11:03:24 -1637.586895 0.2097 BFGS: 234 11:03:24 -1637.603710 0.2096 BFGS: 235 11:03:24 -1637.620537 0.2094 BFGS: 236 11:03:24 -1637.637378 0.2092 BFGS: 237 11:03:24 -1637.654231 0.2091 BFGS: 238 11:03:25 -1637.671098 0.2089 BFGS: 239 11:03:25 -1637.687977 0.2087 BFGS: 240 11:03:25 -1637.704870 0.2085 BFGS: 241 11:03:25 -1637.721775 0.2084 BFGS: 242 11:03:25 -1637.738693 0.2082 BFGS: 243 11:03:25 -1637.755625 0.2080 BFGS: 244 11:03:26 -1637.772570 0.2079 BFGS: 245 11:03:26 -1637.789528 0.2077 BFGS: 246 11:03:26 -1637.806499 0.2075 BFGS: 247 11:03:26 -1637.823483 0.2074 BFGS: 248 11:03:26 -1637.840480 0.2072 BFGS: 249 11:03:26 -1637.857491 0.2070 BFGS: 250 11:03:26 -1637.874515 0.2069 BFGS: 251 11:03:27 -1637.891553 0.2067 BFGS: 252 11:03:27 -1637.908604 0.2065 BFGS: 253 11:03:27 -1637.925668 0.2063 BFGS: 254 11:03:27 -1637.942746 0.2062 BFGS: 255 11:03:27 -1637.959837 0.2060 BFGS: 256 11:03:27 -1637.976942 0.2058 BFGS: 257 11:03:28 -1637.994060 0.2057 BFGS: 258 11:03:28 -1638.011192 0.2055 BFGS: 259 11:03:28 -1638.028338 0.2053 BFGS: 260 11:03:28 -1638.045498 0.2052 BFGS: 261 11:03:28 -1638.062671 0.2050 BFGS: 262 11:03:28 -1638.079858 0.2048 BFGS: 263 11:03:29 -1638.097059 0.2047 BFGS: 264 11:03:29 -1638.114274 0.2045 BFGS: 265 11:03:29 -1638.131503 0.2043 BFGS: 266 11:03:29 -1638.148746 0.2042 BFGS: 267 11:03:29 -1638.166003 0.2040 BFGS: 268 11:03:29 -1638.183274 0.2038 BFGS: 269 11:03:29 -1638.200559 0.2037 BFGS: 270 11:03:30 -1638.217859 0.2035 BFGS: 271 11:03:30 -1638.235173 0.2033 BFGS: 272 11:03:30 -1638.252501 0.2032 BFGS: 273 11:03:30 -1638.269843 0.2030 BFGS: 274 11:03:30 -1638.287201 0.2028 BFGS: 275 11:03:30 -1638.304572 0.2026 BFGS: 276 11:03:31 -1638.321958 0.2025 BFGS: 277 11:03:31 -1638.339359 0.2023 BFGS: 278 11:03:31 -1638.356775 0.2021 BFGS: 279 11:03:31 -1638.374205 0.2020 BFGS: 280 11:03:31 -1638.391650 0.2018 BFGS: 281 11:03:31 -1638.409111 0.2016 BFGS: 282 11:03:32 -1638.426586 0.2015 BFGS: 283 11:03:32 -1638.444076 0.2013 BFGS: 284 11:03:32 -1638.461581 0.2011 BFGS: 285 11:03:32 -1638.479102 0.2009 BFGS: 286 11:03:32 -1638.496638 0.2008 BFGS: 287 11:03:32 -1638.514189 0.2006 BFGS: 288 11:03:32 -1638.531755 0.2004 BFGS: 289 11:03:33 -1638.549338 0.2003 BFGS: 290 11:03:33 -1638.566935 0.2001 BFGS: 291 11:03:33 -1638.584548 0.1999 BFGS: 292 11:03:33 -1638.602178 0.1997 BFGS: 293 11:03:33 -1638.619822 0.1996 BFGS: 294 11:03:33 -1638.637483 0.1994 BFGS: 295 11:03:34 -1638.655160 0.1992 BFGS: 296 11:03:34 -1638.672853 0.1991 BFGS: 297 11:03:34 -1638.690562 0.1989 BFGS: 298 11:03:34 -1638.708287 0.1987 BFGS: 299 11:03:34 -1638.726028 0.1985 BFGS: 300 11:03:34 -1638.743786 0.1984 BFGS: 301 11:03:35 -1638.761561 0.1982 BFGS: 302 11:03:35 -1638.779352 0.1980 BFGS: 303 11:03:35 -1638.797159 0.1978 BFGS: 304 11:03:35 -1638.814984 0.1977 BFGS: 305 11:03:35 -1638.832825 0.1975 BFGS: 306 11:03:35 -1638.850684 0.1973 BFGS: 307 11:03:36 -1638.868559 0.1971 BFGS: 308 11:03:36 -1638.886452 0.1969 BFGS: 309 11:03:36 -1638.904362 0.1968 BFGS: 310 11:03:36 -1638.922289 0.1966 BFGS: 311 11:03:36 -1638.940234 0.1964 BFGS: 312 11:03:36 -1638.958196 0.1962 BFGS: 313 11:03:36 -1638.976176 0.1961 BFGS: 314 11:03:37 -1638.994174 0.1959 BFGS: 315 11:03:37 -1639.012190 0.1957 BFGS: 316 11:03:37 -1639.030223 0.1955 BFGS: 317 11:03:37 -1639.048275 0.1953 BFGS: 318 11:03:37 -1639.066345 0.1951 BFGS: 319 11:03:37 -1639.084434 0.1950 BFGS: 320 11:03:38 -1639.102541 0.1948 BFGS: 321 11:03:38 -1639.120666 0.1946 BFGS: 322 11:03:38 -1639.138810 0.1944 BFGS: 323 11:03:38 -1639.156973 0.1942 BFGS: 324 11:03:38 -1639.175155 0.1940 BFGS: 325 11:03:38 -1639.193356 0.1939 BFGS: 326 11:03:39 -1639.211576 0.1937 BFGS: 327 11:03:39 -1639.229815 0.1935 BFGS: 328 11:03:39 -1639.248074 0.1933 BFGS: 329 11:03:39 -1639.266353 0.1931 BFGS: 330 11:03:39 -1639.284651 0.1929 BFGS: 331 11:03:39 -1639.302968 0.1927 BFGS: 332 11:03:40 -1639.321306 0.1926 BFGS: 333 11:03:40 -1639.339664 0.1924 BFGS: 334 11:03:40 -1639.358042 0.1922 BFGS: 335 11:03:40 -1639.376440 0.1920 BFGS: 336 11:03:40 -1639.394859 0.1918 BFGS: 337 11:03:40 -1639.413298 0.1916 BFGS: 338 11:03:40 -1639.431758 0.1914 BFGS: 339 11:03:41 -1639.450239 0.1912 BFGS: 340 11:03:41 -1639.468741 0.1910 BFGS: 341 11:03:41 -1639.487264 0.1908 BFGS: 342 11:03:41 -1639.505808 0.1906 BFGS: 343 11:03:41 -1639.524374 0.1904 BFGS: 344 11:03:41 -1639.542961 0.1902 BFGS: 345 11:03:42 -1639.561570 0.1900 BFGS: 346 11:03:42 -1639.580201 0.1899 BFGS: 347 11:03:42 -1639.598854 0.1897 BFGS: 348 11:03:42 -1639.617528 0.1895 BFGS: 349 11:03:42 -1639.636226 0.1893 BFGS: 350 11:03:42 -1639.654945 0.1891 BFGS: 351 11:03:43 -1639.673687 0.1889 BFGS: 352 11:03:43 -1639.692452 0.1887 BFGS: 353 11:03:43 -1639.711240 0.1885 BFGS: 354 11:03:43 -1639.730051 0.1883 BFGS: 355 11:03:43 -1639.748885 0.1881 BFGS: 356 11:03:43 -1639.767742 0.1879 BFGS: 357 11:03:43 -1639.786623 0.1877 BFGS: 358 11:03:44 -1639.805528 0.1875 BFGS: 359 11:03:44 -1639.824456 0.1872 BFGS: 360 11:03:44 -1639.843409 0.1870 BFGS: 361 11:03:44 -1639.862385 0.1868 BFGS: 362 11:03:44 -1639.881386 0.1866 BFGS: 363 11:03:44 -1639.900411 0.1864 BFGS: 364 11:03:45 -1639.919461 0.1862 BFGS: 365 11:03:45 -1639.938536 0.1860 BFGS: 366 11:03:45 -1639.957635 0.1858 BFGS: 367 11:03:45 -1639.976760 0.1856 BFGS: 368 11:03:45 -1639.995910 0.1854 BFGS: 369 11:03:45 -1640.015085 0.1852 BFGS: 370 11:03:46 -1640.034287 0.1850 BFGS: 371 11:03:46 -1640.053513 0.1848 BFGS: 372 11:03:46 -1640.072766 0.1845 BFGS: 373 11:03:46 -1640.092045 0.1843 BFGS: 374 11:03:46 -1640.111350 0.1841 BFGS: 375 11:03:46 -1640.130682 0.1839 BFGS: 376 11:03:47 -1640.150040 0.1837 BFGS: 377 11:03:47 -1640.169425 0.1835 BFGS: 378 11:03:47 -1640.188837 0.1833 BFGS: 379 11:03:47 -1640.208276 0.1831 BFGS: 380 11:03:47 -1640.227742 0.1828 BFGS: 381 11:03:47 -1640.247236 0.1826 BFGS: 382 11:03:47 -1640.266757 0.1824 BFGS: 383 11:03:48 -1640.286306 0.1822 BFGS: 384 11:03:48 -1640.305884 0.1820 BFGS: 385 11:03:48 -1640.325489 0.1818 BFGS: 386 11:03:48 -1640.345123 0.1815 BFGS: 387 11:03:48 -1640.364785 0.1813 BFGS: 388 11:03:48 -1640.384476 0.1811 BFGS: 389 11:03:49 -1640.404195 0.1809 BFGS: 390 11:03:49 -1640.423944 0.1807 BFGS: 391 11:03:49 -1640.443722 0.1805 BFGS: 392 11:03:49 -1640.463529 0.1802 BFGS: 393 11:03:49 -1640.483365 0.1800 BFGS: 394 11:03:49 -1640.503232 0.1798 BFGS: 395 11:03:50 -1640.523128 0.1796 BFGS: 396 11:03:50 -1640.543054 0.1794 BFGS: 397 11:03:50 -1640.563010 0.1791 BFGS: 398 11:03:50 -1640.582997 0.1789 BFGS: 399 11:03:50 -1640.603014 0.1787 BFGS: 400 11:03:50 -1640.623062 0.1785 BFGS: 401 11:03:51 -1640.643141 0.1782 BFGS: 402 11:03:51 -1640.663250 0.1780 BFGS: 403 11:03:51 -1640.683391 0.1778 BFGS: 404 11:03:51 -1640.703564 0.1776 BFGS: 405 11:03:51 -1640.723767 0.1774 BFGS: 406 11:03:51 -1640.744003 0.1771 BFGS: 407 11:03:51 -1640.764270 0.1769 BFGS: 408 11:03:52 -1640.784569 0.1767 BFGS: 409 11:03:52 -1640.804900 0.1765 BFGS: 410 11:03:52 -1640.825263 0.1763 BFGS: 411 11:03:52 -1640.845659 0.1760 BFGS: 412 11:03:52 -1640.866088 0.1758 BFGS: 413 11:03:52 -1640.886549 0.1756 BFGS: 414 11:03:53 -1640.907043 0.1754 BFGS: 415 11:03:53 -1640.927570 0.1752 BFGS: 416 11:03:53 -1640.948130 0.1749 BFGS: 417 11:03:53 -1640.968723 0.1747 BFGS: 418 11:03:53 -1640.989350 0.1745 BFGS: 419 11:03:53 -1641.010010 0.1743 BFGS: 420 11:03:54 -1641.030704 0.1741 BFGS: 421 11:03:54 -1641.051431 0.1738 BFGS: 422 11:03:54 -1641.072193 0.1736 BFGS: 423 11:03:54 -1641.092989 0.1734 BFGS: 424 11:03:54 -1641.113818 0.1732 BFGS: 425 11:03:54 -1641.134682 0.1730 BFGS: 426 11:03:55 -1641.155580 0.1727 BFGS: 427 11:03:55 -1641.176513 0.1725 BFGS: 428 11:03:55 -1641.197480 0.1723 BFGS: 429 11:03:55 -1641.218482 0.1721 BFGS: 430 11:03:55 -1641.239519 0.1719 BFGS: 431 11:03:55 -1641.260590 0.1717 BFGS: 432 11:03:55 -1641.281697 0.1715 BFGS: 433 11:03:56 -1641.302838 0.1712 BFGS: 434 11:03:56 -1641.324015 0.1710 BFGS: 435 11:03:56 -1641.345226 0.1708 BFGS: 436 11:03:56 -1641.366473 0.1706 BFGS: 437 11:03:56 -1641.387755 0.1704 BFGS: 438 11:03:56 -1641.409072 0.1702 BFGS: 439 11:03:57 -1641.430425 0.1700 BFGS: 440 11:03:57 -1641.451813 0.1698 BFGS: 441 11:03:57 -1641.473236 0.1696 BFGS: 442 11:03:57 -1641.494695 0.1694 BFGS: 443 11:03:57 -1641.516189 0.1692 BFGS: 444 11:03:57 -1641.537719 0.1690 BFGS: 445 11:03:58 -1641.559284 0.1688 BFGS: 446 11:03:58 -1641.580884 0.1686 BFGS: 447 11:03:58 -1641.602520 0.1684 BFGS: 448 11:03:58 -1641.624192 0.1682 BFGS: 449 11:03:58 -1641.645898 0.1680 BFGS: 450 11:03:58 -1641.667640 0.1678 BFGS: 451 11:03:59 -1641.689418 0.1677 BFGS: 452 11:03:59 -1641.711230 0.1675 BFGS: 453 11:03:59 -1641.733078 0.1673 BFGS: 454 11:03:59 -1641.754961 0.1671 BFGS: 455 11:03:59 -1641.776879 0.1669 BFGS: 456 11:03:59 -1641.798831 0.1667 BFGS: 457 11:03:59 -1641.820819 0.1666 BFGS: 458 11:04:00 -1641.842841 0.1664 BFGS: 459 11:04:00 -1641.864898 0.1662 BFGS: 460 11:04:00 -1641.886989 0.1661 BFGS: 461 11:04:00 -1641.909114 0.1659 BFGS: 462 11:04:00 -1641.931273 0.1657 BFGS: 463 11:04:00 -1641.953467 0.1656 BFGS: 464 11:04:01 -1641.975694 0.1654 BFGS: 465 11:04:01 -1641.997954 0.1653 BFGS: 466 11:04:01 -1642.020248 0.1651 BFGS: 467 11:04:01 -1642.042574 0.1650 BFGS: 468 11:04:01 -1642.064934 0.1648 BFGS: 469 11:04:01 -1642.087326 0.1647 BFGS: 470 11:04:02 -1642.109750 0.1645 BFGS: 471 11:04:02 -1642.132206 0.1644 BFGS: 472 11:04:02 -1642.154694 0.1643 BFGS: 473 11:04:02 -1642.177212 0.1642 BFGS: 474 11:04:02 -1642.199762 0.1640 BFGS: 475 11:04:02 -1642.222342 0.1639 BFGS: 476 11:04:03 -1642.244953 0.1638 BFGS: 477 11:04:03 -1642.267593 0.1637 BFGS: 478 11:04:03 -1642.290262 0.1636 BFGS: 479 11:04:03 -1642.312961 0.1635 BFGS: 480 11:04:03 -1642.335687 0.1634 BFGS: 481 11:04:03 -1642.358442 0.1633 BFGS: 482 11:04:03 -1642.381224 0.1632 BFGS: 483 11:04:04 -1642.404032 0.1631 BFGS: 484 11:04:04 -1642.426867 0.1630 BFGS: 485 11:04:04 -1642.449728 0.1630 BFGS: 486 11:04:04 -1642.472613 0.1629 BFGS: 487 11:04:04 -1642.495524 0.1628 BFGS: 488 11:04:04 -1642.518458 0.1628 BFGS: 489 11:04:05 -1642.541415 0.1627 BFGS: 490 11:04:05 -1642.564394 0.1627 BFGS: 491 11:04:05 -1642.587395 0.1626 BFGS: 492 11:04:05 -1642.610417 0.1626 BFGS: 493 11:04:05 -1642.633459 0.1626 BFGS: 494 11:04:05 -1642.656520 0.1625 BFGS: 495 11:04:06 -1642.679600 0.1625 BFGS: 496 11:04:06 -1642.702697 0.1625 BFGS: 497 11:04:06 -1642.725810 0.1625 BFGS: 498 11:04:06 -1642.748940 0.1625 BFGS: 499 11:04:06 -1642.772084 0.1625 BFGS: 500 11:04:06 -1642.795241 0.1626 BFGS: 501 11:04:07 -1642.818411 0.1626 BFGS: 502 11:04:07 -1642.841593 0.1626 BFGS: 503 11:04:07 -1642.864785 0.1627 BFGS: 504 11:04:07 -1642.887986 0.1627 BFGS: 505 11:04:07 -1642.911195 0.1628 BFGS: 506 11:04:07 -1642.934412 0.1629 BFGS: 507 11:04:07 -1642.957638 0.1629 BFGS: 508 11:04:08 -1642.980873 0.1630 BFGS: 509 11:04:08 -1643.004117 0.1631 BFGS: 510 11:04:08 -1643.027368 0.1631 BFGS: 511 11:04:08 -1643.050626 0.1632 BFGS: 512 11:04:08 -1643.073891 0.1632 BFGS: 513 11:04:08 -1643.097161 0.1632 BFGS: 514 11:04:09 -1643.120435 0.1633 BFGS: 515 11:04:09 -1643.143713 0.1633 BFGS: 516 11:04:09 -1643.166993 0.1633 BFGS: 517 11:04:09 -1643.190275 0.1633 BFGS: 518 11:04:09 -1643.213557 0.1633 BFGS: 519 11:04:09 -1643.236837 0.1633 BFGS: 520 11:04:10 -1643.260115 0.1633 BFGS: 521 11:04:10 -1643.283389 0.1632 BFGS: 522 11:04:10 -1643.306658 0.1632 BFGS: 523 11:04:10 -1643.329920 0.1631 BFGS: 524 11:04:10 -1643.353174 0.1631 BFGS: 525 11:04:10 -1643.376418 0.1630 BFGS: 526 11:04:11 -1643.399651 0.1629 BFGS: 527 11:04:11 -1643.422870 0.1628 BFGS: 528 11:04:11 -1643.446074 0.1627 BFGS: 529 11:04:11 -1643.469262 0.1625 BFGS: 530 11:04:11 -1643.492431 0.1624 BFGS: 531 11:04:11 -1643.515580 0.1622 BFGS: 532 11:04:11 -1643.538706 0.1621 BFGS: 533 11:04:12 -1643.561808 0.1619 BFGS: 534 11:04:12 -1643.584883 0.1617 BFGS: 535 11:04:12 -1643.607930 0.1614 BFGS: 536 11:04:12 -1643.630945 0.1612 BFGS: 537 11:04:12 -1643.653928 0.1609 BFGS: 538 11:04:12 -1643.676875 0.1607 BFGS: 539 11:04:13 -1643.699784 0.1604 BFGS: 540 11:04:13 -1643.722653 0.1601 BFGS: 541 11:04:13 -1643.745479 0.1597 BFGS: 542 11:04:13 -1643.768261 0.1594 BFGS: 543 11:04:13 -1643.790994 0.1590 BFGS: 544 11:04:13 -1643.813677 0.1586 BFGS: 545 11:04:14 -1643.836306 0.1582 BFGS: 546 11:04:14 -1643.858879 0.1578 BFGS: 547 11:04:14 -1643.881394 0.1573 BFGS: 548 11:04:14 -1643.903846 0.1569 BFGS: 549 11:04:14 -1643.926234 0.1564 BFGS: 550 11:04:14 -1643.948554 0.1559 BFGS: 551 11:04:15 -1643.970802 0.1553 BFGS: 552 11:04:15 -1643.992976 0.1548 BFGS: 553 11:04:15 -1644.015073 0.1542 BFGS: 554 11:04:15 -1644.037088 0.1536 BFGS: 555 11:04:15 -1644.059020 0.1529 BFGS: 556 11:04:15 -1644.080863 0.1523 BFGS: 557 11:04:15 -1644.102615 0.1516 BFGS: 558 11:04:16 -1644.124271 0.1509 BFGS: 559 11:04:16 -1644.145829 0.1501 BFGS: 560 11:04:16 -1644.167284 0.1493 BFGS: 561 11:04:16 -1644.188633 0.1485 BFGS: 562 11:04:16 -1644.209870 0.1477 BFGS: 563 11:04:16 -1644.230994 0.1468 BFGS: 564 11:04:17 -1644.251998 0.1460 BFGS: 565 11:04:17 -1644.272880 0.1450 BFGS: 566 11:04:17 -1644.293634 0.1441 BFGS: 567 11:04:17 -1644.314257 0.1431 BFGS: 568 11:04:17 -1644.334743 0.1421 BFGS: 569 11:04:17 -1644.355089 0.1410 BFGS: 570 11:04:18 -1644.375289 0.1400 BFGS: 571 11:04:18 -1644.395340 0.1389 BFGS: 572 11:04:18 -1644.415235 0.1377 BFGS: 573 11:04:18 -1644.434970 0.1365 BFGS: 574 11:04:18 -1644.454541 0.1353 BFGS: 575 11:04:18 -1644.473941 0.1341 BFGS: 576 11:04:19 -1644.493167 0.1328 BFGS: 577 11:04:19 -1644.512212 0.1314 BFGS: 578 11:04:19 -1644.531071 0.1301 BFGS: 579 11:04:19 -1644.549738 0.1287 BFGS: 580 11:04:19 -1644.568209 0.1272 BFGS: 581 11:04:19 -1644.586476 0.1257 BFGS: 582 11:04:19 -1644.604536 0.1242 BFGS: 583 11:04:20 -1644.622381 0.1227 BFGS: 584 11:04:20 -1644.640005 0.1211 BFGS: 585 11:04:20 -1644.657404 0.1194 BFGS: 586 11:04:20 -1644.674569 0.1177 BFGS: 587 11:04:20 -1644.691495 0.1160 BFGS: 588 11:04:20 -1644.708176 0.1142 BFGS: 589 11:04:21 -1644.724605 0.1124 BFGS: 590 11:04:21 -1644.740776 0.1106 BFGS: 591 11:04:21 -1644.756681 0.1087 BFGS: 592 11:04:21 -1644.772314 0.1067 BFGS: 593 11:04:21 -1644.787668 0.1047 BFGS: 594 11:04:21 -1644.802735 0.1027 BFGS: 595 11:04:22 -1644.817509 0.1006 BFGS: 596 11:04:22 -1644.831982 0.0984 BFGS: 597 11:04:22 -1644.846146 0.0962 BFGS: 598 11:04:22 -1644.859994 0.0940 BFGS: 599 11:04:22 -1644.873519 0.0917 BFGS: 600 11:04:22 -1644.886712 0.0894 BFGS: 601 11:04:23 -1644.899566 0.0870 BFGS: 602 11:04:23 -1644.912072 0.0846 BFGS: 603 11:04:23 -1644.924221 0.0821 BFGS: 604 11:04:23 -1644.936007 0.0795 BFGS: 605 11:04:23 -1644.947419 0.0769 BFGS: 606 11:04:23 -1644.958450 0.0743 BFGS: 607 11:04:24 -1644.969090 0.0715 BFGS: 608 11:04:24 -1644.979331 0.0688 BFGS: 609 11:04:24 -1644.989163 0.0659 BFGS: 610 11:04:24 -1644.998576 0.0631 BFGS: 611 11:04:24 -1645.007562 0.0601 BFGS: 612 11:04:24 -1645.016109 0.0571 BFGS: 613 11:04:24 -1645.024209 0.0540 BFGS: 614 11:04:25 -1645.031851 0.0509 BFGS: 615 11:04:25 -1645.039023 0.0477 BFGS: 616 11:04:25 -1645.045717 0.0444 BFGS: 617 11:04:25 -1645.051919 0.0411 BFGS: 618 11:04:25 -1645.057619 0.0377 BFGS: 619 11:04:25 -1645.062805 0.0342 BFGS: 620 11:04:26 -1645.067464 0.0307 BFGS: 621 11:04:26 -1645.071583 0.0270 BFGS: 622 11:04:26 -1645.075149 0.0233 BFGS: 623 11:04:26 -1645.078146 0.0195 BFGS: 624 11:04:26 -1645.080559 0.0156 BFGS: 625 11:04:26 -1645.082369 0.0117 BFGS: 626 11:04:27 -1645.083556 0.0096 BFGS: 627 11:04:27 -1645.084094 0.0069 BFGS: 628 11:04:27 -1645.084153 0.0056 BFGS: 629 11:04:27 -1645.084229 0.0035 BFGS: 630 11:04:27 -1645.084307 0.0017 BFGS: 631 11:04:27 -1645.084338 0.0013 BFGS: 632 11:04:28 -1645.084344 0.0011 BFGS: 633 11:04:28 -1645.084346 0.0009 BFGS: 634 11:04:28 -1645.084349 0.0007 BFGS: 635 11:04:28 -1645.084351 0.0003 BFGS: 636 11:04:28 -1645.084351 0.0001 BFGS: 637 11:04:28 -1645.084351 0.0000 BFGS: 638 11:04:28 -1645.084351 0.0000 BFGS: 639 11:04:29 -1645.084351 0.0000 BFGS: 640 11:04:29 -1645.084351 0.0000 BFGS: 641 11:04:29 -1645.084351 0.0000 BFGS: 642 11:04:29 -1645.084351 0.0000 BFGS: 643 11:04:29 -1645.084351 0.0000 BFGS: 644 11:04:29 -1645.084351 0.0000 BFGS: 645 11:04:30 -1645.084351 0.0000 Minimization converged after 645 steps. Maximum force component: 8.362840831869597e-09 eV/Angstrom Maximum stress component: 3.564821722189911e-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 5.16592465e-02 7.34867265e-01] [1.33843573e-35 9.48340754e-01 7.34867265e-01] [0.00000000e+00 5.16592465e-02 2.65132735e-01] [0.00000000e+00 9.48340754e-01 2.65132735e-01] [7.34867265e-01 1.00000000e+00 5.16592465e-02] [7.34867265e-01 1.00000000e+00 9.48340754e-01] [2.65132735e-01 1.00000000e+00 5.16592465e-02] [2.65132735e-01 1.00000000e+00 9.48340754e-01] [5.16592465e-02 7.34867265e-01 6.36185194e-36] [9.48340754e-01 7.34867265e-01 1.31558033e-35] [5.16592465e-02 2.65132735e-01 0.00000000e+00] [9.48340754e-01 2.65132735e-01 0.00000000e+00] [4.58598068e-35 5.51659246e-01 2.34867265e-01] [5.00080606e-35 4.48340754e-01 2.34867265e-01] [0.00000000e+00 5.51659246e-01 7.65132735e-01] [0.00000000e+00 4.48340754e-01 7.65132735e-01] [7.34867265e-01 5.00000000e-01 5.51659246e-01] [7.34867265e-01 5.00000000e-01 4.48340754e-01] [2.65132735e-01 5.00000000e-01 5.51659246e-01] [2.65132735e-01 5.00000000e-01 4.48340754e-01] [5.16592465e-02 2.34867265e-01 5.00000000e-01] [9.48340754e-01 2.34867265e-01 5.00000000e-01] [5.16592465e-02 7.65132735e-01 5.00000000e-01] [9.48340754e-01 7.65132735e-01 5.00000000e-01] [5.00000000e-01 5.16592465e-02 2.34867265e-01] [5.00000000e-01 9.48340754e-01 2.34867265e-01] [5.00000000e-01 5.16592465e-02 7.65132735e-01] [5.00000000e-01 9.48340754e-01 7.65132735e-01] [2.34867265e-01 1.00000000e+00 5.51659246e-01] [2.34867265e-01 1.00000000e+00 4.48340754e-01] [7.65132735e-01 1.00000000e+00 5.51659246e-01] [7.65132735e-01 1.00000000e+00 4.48340754e-01] [5.51659246e-01 7.34867265e-01 5.00000000e-01] [4.48340754e-01 7.34867265e-01 5.00000000e-01] 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-2.29743710e-09] [-4.26973569e-31 7.80657205e-09 -2.29743710e-09] [ 1.77840703e-47 -7.80657205e-09 2.29743710e-09] [-1.77840703e-47 7.80657205e-09 2.29743710e-09] [-2.29743710e-09 4.26973569e-31 -7.80657205e-09] [-2.29743710e-09 -4.26973569e-31 7.80657205e-09] [ 2.29743710e-09 8.71971591e-48 -7.80657205e-09] [ 2.29743710e-09 8.71971591e-48 7.80657205e-09] [-7.80657205e-09 -2.29743710e-09 0.00000000e+00] [ 7.80657205e-09 -2.29743710e-09 0.00000000e+00] [-7.80657205e-09 2.29743710e-09 0.00000000e+00] [ 7.80657205e-09 2.29743710e-09 0.00000000e+00] [ 2.13486785e-31 -7.80657205e-09 -2.29743710e-09] [-4.26973569e-31 7.80657205e-09 -2.29743710e-09] [ 1.77840703e-47 -7.80657205e-09 2.29743710e-09] [-1.77840703e-47 7.80657205e-09 2.29743710e-09] [-2.29743710e-09 2.13486785e-31 -7.80657205e-09] [-2.29743710e-09 -4.26973569e-31 7.80657205e-09] [ 2.29743710e-09 8.71971591e-48 -7.80657205e-09] [ 2.29743710e-09 8.71971591e-48 7.80657205e-09] [-7.80657205e-09 -2.29743710e-09 2.13486785e-31] [ 7.80657205e-09 -2.29743710e-09 -2.13486785e-31] [-7.80657205e-09 2.29743710e-09 0.00000000e+00] [ 7.80657205e-09 2.29743710e-09 0.00000000e+00] [ 4.26973569e-31 -7.80657205e-09 -2.29743710e-09] [-4.26973569e-31 7.80657205e-09 -2.29743710e-09] [ 1.77840703e-47 -7.80657205e-09 2.29743710e-09] [-1.77840703e-47 7.80657205e-09 2.29743710e-09] [-2.29743710e-09 4.26973569e-31 -7.80657205e-09] [-2.29743710e-09 -4.26973569e-31 7.80657205e-09] [ 2.29743710e-09 8.71971591e-48 -7.80657205e-09] [ 2.29743710e-09 8.71971591e-48 7.80657205e-09] [-7.80657205e-09 -2.29743710e-09 0.00000000e+00] [ 7.80657205e-09 -2.29743710e-09 0.00000000e+00] [-7.80657205e-09 2.29743710e-09 0.00000000e+00] [ 7.80657205e-09 2.29743710e-09 0.00000000e+00] [ 1.77840703e-47 -7.80657205e-09 -2.29743710e-09] [-4.26973569e-31 7.80657205e-09 -2.29743710e-09] [ 1.77840703e-47 -7.80657205e-09 2.29743710e-09] [-1.77840703e-47 7.80657205e-09 2.29743710e-09] [-2.29743710e-09 4.26973569e-31 -7.80657205e-09] [-2.29743710e-09 -4.26973569e-31 7.80657205e-09] [ 2.29743710e-09 8.71971591e-48 -7.80657205e-09] [ 2.29743710e-09 8.71971591e-48 7.80657205e-09] [-7.80657205e-09 -2.29743710e-09 0.00000000e+00] [ 7.80657205e-09 -2.29743710e-09 0.00000000e+00] [-7.80657205e-09 2.29743710e-09 0.00000000e+00] [ 7.80657205e-09 2.29743710e-09 0.00000000e+00] [-8.36284083e-09 2.63175511e-09 -1.76437644e-09] [ 8.36284083e-09 -2.63175511e-09 -1.76437644e-09] [ 8.36284083e-09 2.63175511e-09 1.76437644e-09] [-8.36284083e-09 -2.63175511e-09 1.76437644e-09] [-1.76437644e-09 -8.36284083e-09 2.63175511e-09] [-1.76437644e-09 8.36284083e-09 -2.63175511e-09] [ 1.76437644e-09 8.36284083e-09 2.63175511e-09] [ 1.76437644e-09 -8.36284083e-09 -2.63175511e-09] [ 2.63175511e-09 -1.76437644e-09 -8.36284083e-09] [-2.63175511e-09 -1.76437644e-09 8.36284083e-09] [ 2.63175511e-09 1.76437644e-09 8.36284083e-09] [-2.63175511e-09 1.76437644e-09 -8.36284083e-09] [-8.36284083e-09 2.63175511e-09 -1.76437644e-09] [ 8.36284083e-09 -2.63175511e-09 -1.76437644e-09] [ 8.36284083e-09 2.63175511e-09 1.76437644e-09] [-8.36284083e-09 -2.63175511e-09 1.76437644e-09] [-1.76437644e-09 -8.36284083e-09 2.63175511e-09] [-1.76437644e-09 8.36284083e-09 -2.63175511e-09] [ 1.76437644e-09 8.36284083e-09 2.63175511e-09] [ 1.76437644e-09 -8.36284083e-09 -2.63175511e-09] [ 2.63175511e-09 -1.76437644e-09 -8.36284083e-09] [-2.63175511e-09 -1.76437644e-09 8.36284083e-09] [ 2.63175511e-09 1.76437644e-09 8.36284083e-09] [-2.63175511e-09 1.76437644e-09 -8.36284083e-09] [-8.36284083e-09 2.63175511e-09 -1.76437644e-09] [ 8.36284083e-09 -2.63175511e-09 -1.76437644e-09] [ 8.36284083e-09 2.63175511e-09 1.76437644e-09] [-8.36284083e-09 -2.63175511e-09 1.76437644e-09] [-1.76437644e-09 -8.36284083e-09 2.63175511e-09] [-1.76437644e-09 8.36284083e-09 -2.63175511e-09] [ 1.76437644e-09 8.36284083e-09 2.63175511e-09] [ 1.76437644e-09 -8.36284083e-09 -2.63175511e-09] [ 2.63175511e-09 -1.76437644e-09 -8.36284083e-09] [-2.63175511e-09 -1.76437644e-09 8.36284083e-09] [ 2.63175511e-09 1.76437644e-09 8.36284083e-09] [-2.63175511e-09 1.76437644e-09 -8.36284083e-09] [-8.36284083e-09 2.63175511e-09 -1.76437644e-09] [ 8.36284083e-09 -2.63175511e-09 -1.76437644e-09] [ 8.36284083e-09 2.63175511e-09 1.76437644e-09] [-8.36284083e-09 -2.63175511e-09 1.76437644e-09] [-1.76437644e-09 -8.36284083e-09 2.63175511e-09] [-1.76437644e-09 8.36284083e-09 -2.63175511e-09] [ 1.76437644e-09 8.36284083e-09 2.63175511e-09] [ 1.76437644e-09 -8.36284083e-09 -2.63175511e-09] [ 2.63175511e-09 -1.76437644e-09 -8.36284083e-09] [-2.63175511e-09 -1.76437644e-09 8.36284083e-09] [ 2.63175511e-09 1.76437644e-09 8.36284083e-09] [-2.63175511e-09 1.76437644e-09 -8.36284083e-09] [ 8.36284083e-09 -2.63175511e-09 1.76437644e-09] [-8.36284083e-09 2.63175511e-09 1.76437644e-09] [-8.36284083e-09 -2.63175511e-09 -1.76437644e-09] [ 8.36284083e-09 2.63175511e-09 -1.76437644e-09] [ 1.76437644e-09 8.36284083e-09 -2.63175511e-09] [ 1.76437644e-09 -8.36284083e-09 2.63175511e-09] [-1.76437644e-09 -8.36284083e-09 -2.63175511e-09] [-1.76437644e-09 8.36284083e-09 2.63175511e-09] [-2.63175511e-09 1.76437644e-09 8.36284083e-09] [ 2.63175511e-09 1.76437644e-09 -8.36284083e-09] [-2.63175511e-09 -1.76437644e-09 -8.36284083e-09] [ 2.63175511e-09 -1.76437644e-09 8.36284083e-09] [ 8.36284083e-09 -2.63175511e-09 1.76437644e-09] [-8.36284083e-09 2.63175511e-09 1.76437644e-09] [-8.36284083e-09 -2.63175511e-09 -1.76437644e-09] [ 8.36284083e-09 2.63175511e-09 -1.76437644e-09] [ 1.76437644e-09 8.36284083e-09 -2.63175511e-09] [ 1.76437644e-09 -8.36284083e-09 2.63175511e-09] [-1.76437644e-09 -8.36284083e-09 -2.63175511e-09] [-1.76437644e-09 8.36284083e-09 2.63175511e-09] [-2.63175511e-09 1.76437644e-09 8.36284083e-09] [ 2.63175511e-09 1.76437644e-09 -8.36284083e-09] [-2.63175511e-09 -1.76437644e-09 -8.36284083e-09] [ 2.63175511e-09 -1.76437644e-09 8.36284083e-09] [ 8.36284083e-09 -2.63175511e-09 1.76437644e-09] [-8.36284083e-09 2.63175511e-09 1.76437644e-09] [-8.36284083e-09 -2.63175511e-09 -1.76437644e-09] [ 8.36284083e-09 2.63175511e-09 -1.76437644e-09] [ 1.76437644e-09 8.36284083e-09 -2.63175511e-09] [ 1.76437644e-09 -8.36284083e-09 2.63175511e-09] [-1.76437644e-09 -8.36284083e-09 -2.63175511e-09] [-1.76437644e-09 8.36284083e-09 2.63175511e-09] [-2.63175511e-09 1.76437644e-09 8.36284083e-09] [ 2.63175511e-09 1.76437644e-09 -8.36284083e-09] [-2.63175511e-09 -1.76437644e-09 -8.36284083e-09] [ 2.63175511e-09 -1.76437644e-09 8.36284083e-09] [ 8.36284083e-09 -2.63175511e-09 1.76437644e-09] [-8.36284083e-09 2.63175511e-09 1.76437644e-09] [-8.36284083e-09 -2.63175511e-09 -1.76437644e-09] [ 8.36284083e-09 2.63175511e-09 -1.76437644e-09] [ 1.76437644e-09 8.36284083e-09 -2.63175511e-09] [ 1.76437644e-09 -8.36284083e-09 2.63175511e-09] [-1.76437644e-09 -8.36284083e-09 -2.63175511e-09] [-1.76437644e-09 8.36284083e-09 2.63175511e-09] [-2.63175511e-09 1.76437644e-09 8.36284083e-09] [ 2.63175511e-09 1.76437644e-09 -8.36284083e-09] [-2.63175511e-09 -1.76437644e-09 -8.36284083e-09] [ 2.63175511e-09 -1.76437644e-09 8.36284083e-09] [ 5.96952658e-09 -2.26666395e-09 -3.97760124e-09] [-5.96952658e-09 2.26666395e-09 -3.97760124e-09] [-5.96952658e-09 -2.26666395e-09 3.97760124e-09] [ 5.96952658e-09 2.26666395e-09 3.97760124e-09] [-3.97760124e-09 5.96952658e-09 -2.26666395e-09] [-3.97760124e-09 -5.96952658e-09 2.26666395e-09] [ 3.97760124e-09 -5.96952658e-09 -2.26666395e-09] [ 3.97760124e-09 5.96952658e-09 2.26666395e-09] [-2.26666395e-09 -3.97760124e-09 5.96952658e-09] [ 2.26666395e-09 -3.97760124e-09 -5.96952658e-09] [-2.26666395e-09 3.97760124e-09 -5.96952658e-09] [ 2.26666395e-09 3.97760124e-09 5.96952658e-09] [ 5.96952658e-09 -2.26666395e-09 -3.97760124e-09] [-5.96952658e-09 2.26666395e-09 -3.97760124e-09] [-5.96952658e-09 -2.26666395e-09 3.97760124e-09] [ 5.96952658e-09 2.26666395e-09 3.97760124e-09] [-3.97760124e-09 5.96952658e-09 -2.26666395e-09] [-3.97760124e-09 -5.96952658e-09 2.26666395e-09] [ 3.97760124e-09 -5.96952658e-09 -2.26666395e-09] [ 3.97760124e-09 5.96952658e-09 2.26666395e-09] [-2.26666395e-09 -3.97760124e-09 5.96952658e-09] [ 2.26666395e-09 -3.97760124e-09 -5.96952658e-09] [-2.26666395e-09 3.97760124e-09 -5.96952658e-09] [ 2.26666395e-09 3.97760124e-09 5.96952658e-09] [ 5.96952658e-09 -2.26666395e-09 -3.97760124e-09] [-5.96952658e-09 2.26666395e-09 -3.97760124e-09] [-5.96952658e-09 -2.26666395e-09 3.97760124e-09] [ 5.96952658e-09 2.26666395e-09 3.97760124e-09] [-3.97760124e-09 5.96952658e-09 -2.26666395e-09] [-3.97760124e-09 -5.96952658e-09 2.26666395e-09] [ 3.97760124e-09 -5.96952658e-09 -2.26666395e-09] [ 3.97760124e-09 5.96952658e-09 2.26666395e-09] [-2.26666395e-09 -3.97760124e-09 5.96952658e-09] [ 2.26666395e-09 -3.97760124e-09 -5.96952658e-09] [-2.26666395e-09 3.97760124e-09 -5.96952658e-09] [ 2.26666395e-09 3.97760124e-09 5.96952658e-09] [ 5.96952658e-09 -2.26666395e-09 -3.97760124e-09] [-5.96952658e-09 2.26666395e-09 -3.97760124e-09] [-5.96952658e-09 -2.26666395e-09 3.97760124e-09] [ 5.96952658e-09 2.26666395e-09 3.97760124e-09] [-3.97760124e-09 5.96952658e-09 -2.26666395e-09] [-3.97760124e-09 -5.96952658e-09 2.26666395e-09] [ 3.97760124e-09 -5.96952658e-09 -2.26666395e-09] [ 3.97760124e-09 5.96952658e-09 2.26666395e-09] [-2.26666395e-09 -3.97760124e-09 5.96952658e-09] [ 2.26666395e-09 -3.97760124e-09 -5.96952658e-09] [-2.26666395e-09 3.97760124e-09 -5.96952658e-09] [ 2.26666395e-09 3.97760124e-09 5.96952658e-09] [-5.96952658e-09 2.26666395e-09 3.97760124e-09] [ 5.96952658e-09 -2.26666395e-09 3.97760124e-09] [ 5.96952658e-09 2.26666395e-09 -3.97760124e-09] [-5.96952658e-09 -2.26666395e-09 -3.97760124e-09] [ 3.97760124e-09 -5.96952658e-09 2.26666395e-09] [ 3.97760124e-09 5.96952658e-09 -2.26666395e-09] [-3.97760124e-09 5.96952658e-09 2.26666395e-09] [-3.97760124e-09 -5.96952658e-09 -2.26666395e-09] [ 2.26666395e-09 3.97760124e-09 -5.96952658e-09] [-2.26666395e-09 3.97760124e-09 5.96952658e-09] [ 2.26666395e-09 -3.97760124e-09 5.96952658e-09] [-2.26666395e-09 -3.97760124e-09 -5.96952658e-09] [-5.96952658e-09 2.26666395e-09 3.97760124e-09] [ 5.96952658e-09 -2.26666395e-09 3.97760124e-09] [ 5.96952658e-09 2.26666395e-09 -3.97760124e-09] [-5.96952658e-09 -2.26666395e-09 -3.97760124e-09] [ 3.97760124e-09 -5.96952658e-09 2.26666395e-09] [ 3.97760124e-09 5.96952658e-09 -2.26666395e-09] [-3.97760124e-09 5.96952658e-09 2.26666395e-09] [-3.97760124e-09 -5.96952658e-09 -2.26666395e-09] [ 2.26666395e-09 3.97760124e-09 -5.96952658e-09] [-2.26666395e-09 3.97760124e-09 5.96952658e-09] [ 2.26666395e-09 -3.97760124e-09 5.96952658e-09] [-2.26666395e-09 -3.97760124e-09 -5.96952658e-09] [-5.96952658e-09 2.26666395e-09 3.97760124e-09] [ 5.96952658e-09 -2.26666395e-09 3.97760124e-09] [ 5.96952658e-09 2.26666395e-09 -3.97760124e-09] [-5.96952658e-09 -2.26666395e-09 -3.97760124e-09] [ 3.97760124e-09 -5.96952658e-09 2.26666395e-09] [ 3.97760124e-09 5.96952658e-09 -2.26666395e-09] [-3.97760124e-09 5.96952658e-09 2.26666395e-09] [-3.97760124e-09 -5.96952658e-09 -2.26666395e-09] [ 2.26666395e-09 3.97760124e-09 -5.96952658e-09] [-2.26666395e-09 3.97760124e-09 5.96952658e-09] [ 2.26666395e-09 -3.97760124e-09 5.96952658e-09] [-2.26666395e-09 -3.97760124e-09 -5.96952658e-09] [-5.96952658e-09 2.26666395e-09 3.97760124e-09] [ 5.96952658e-09 -2.26666395e-09 3.97760124e-09] [ 5.96952658e-09 2.26666395e-09 -3.97760124e-09] [-5.96952658e-09 -2.26666395e-09 -3.97760124e-09] [ 3.97760124e-09 -5.96952658e-09 2.26666395e-09] [ 3.97760124e-09 5.96952658e-09 -2.26666395e-09] [-3.97760124e-09 5.96952658e-09 2.26666395e-09] [-3.97760124e-09 -5.96952658e-09 -2.26666395e-09] [ 2.26666395e-09 3.97760124e-09 -5.96952658e-09] [-2.26666395e-09 3.97760124e-09 5.96952658e-09] [ 2.26666395e-09 -3.97760124e-09 5.96952658e-09] [-2.26666395e-09 -3.97760124e-09 -5.96952658e-09]] stress = [ 3.56482172e-11 3.56482172e-11 3.56482172e-11 0.00000000e+00 0.00000000e+00 -9.98300381e-67] energy per atom = -6.854518129453863 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0