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_KimLee_2008_TiC__MO_134206624109_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 19:41:25 -1629.764945 1.6831 BFGS: 1 19:41:26 -1633.772193 0.3944 BFGS: 2 19:41:27 -1633.976311 0.1962 BFGS: 3 19:41:28 -1634.082931 0.1645 BFGS: 4 19:41:30 -1634.219514 0.2404 BFGS: 5 19:41:32 -1634.264651 0.1087 BFGS: 6 19:41:33 -1634.277149 0.0865 BFGS: 7 19:41:35 -1634.279670 0.0873 BFGS: 8 19:41:36 -1634.280795 0.0886 BFGS: 9 19:41:38 -1634.281802 0.0900 BFGS: 10 19:41:39 -1634.282796 0.0910 BFGS: 11 19:41:40 -1634.285509 0.0926 BFGS: 12 19:41:42 -1634.292168 0.0950 BFGS: 13 19:41:43 -1634.300473 0.0995 BFGS: 14 19:41:45 -1634.309681 0.1157 BFGS: 15 19:41:46 -1634.319588 0.1278 BFGS: 16 19:41:48 -1634.330005 0.1374 BFGS: 17 19:41:50 -1634.340804 0.1453 BFGS: 18 19:41:51 -1634.351897 0.1520 BFGS: 19 19:41:53 -1634.363221 0.1579 BFGS: 20 19:41:55 -1634.374733 0.1632 BFGS: 21 19:41:57 -1634.386399 0.1680 BFGS: 22 19:41:59 -1634.398194 0.1724 BFGS: 23 19:42:01 -1634.410099 0.1764 BFGS: 24 19:42:03 -1634.422096 0.1802 BFGS: 25 19:42:04 -1634.434174 0.1838 BFGS: 26 19:42:07 -1634.446322 0.1871 BFGS: 27 19:42:08 -1634.458529 0.1904 BFGS: 28 19:42:10 -1634.470788 0.1935 BFGS: 29 19:42:11 -1634.483092 0.1965 BFGS: 30 19:42:13 -1634.495434 0.1994 BFGS: 31 19:42:15 -1634.507809 0.2022 BFGS: 32 19:42:16 -1634.520210 0.2050 BFGS: 33 19:42:18 -1634.532632 0.2077 BFGS: 34 19:42:19 -1634.545071 0.2104 BFGS: 35 19:42:21 -1634.557520 0.2130 BFGS: 36 19:42:23 -1634.569973 0.2157 BFGS: 37 19:42:25 -1634.582384 0.2184 BFGS: 38 19:42:27 -1634.594684 0.2213 BFGS: 39 19:42:28 -1634.606782 0.2246 BFGS: 40 19:42:29 -1634.618535 0.2284 BFGS: 41 19:42:31 -1634.629692 0.2331 BFGS: 42 19:42:33 -1634.639874 0.2391 BFGS: 43 19:42:35 -1634.653375 0.2365 BFGS: 44 19:42:36 -1634.665745 0.2376 BFGS: 45 19:42:38 -1634.678304 0.2385 BFGS: 46 19:42:40 -1634.690993 0.2393 BFGS: 47 19:42:41 -1634.703772 0.2401 BFGS: 48 19:42:43 -1634.716611 0.2408 BFGS: 49 19:42:44 -1634.729488 0.2415 BFGS: 50 19:42:46 -1634.742383 0.2423 BFGS: 51 19:42:48 -1634.755271 0.2430 BFGS: 52 19:42:49 -1634.768199 0.2437 BFGS: 53 19:42:51 -1634.781206 0.2443 BFGS: 54 19:42:53 -1634.794321 0.2448 BFGS: 55 19:42:54 -1634.807562 0.2453 BFGS: 56 19:42:56 -1634.820939 0.2457 BFGS: 57 19:42:58 -1634.834450 0.2459 BFGS: 58 19:43:00 -1634.848091 0.2462 BFGS: 59 19:43:01 -1634.861854 0.2463 BFGS: 60 19:43:03 -1634.875728 0.2464 BFGS: 61 19:43:04 -1634.889703 0.2464 BFGS: 62 19:43:05 -1634.903767 0.2464 BFGS: 63 19:43:07 -1634.917912 0.2463 BFGS: 64 19:43:08 -1634.932128 0.2462 BFGS: 65 19:43:10 -1634.946408 0.2461 BFGS: 66 19:43:12 -1634.960745 0.2459 BFGS: 67 19:43:14 -1634.975132 0.2457 BFGS: 68 19:43:16 -1634.989565 0.2456 BFGS: 69 19:43:17 -1635.004039 0.2453 BFGS: 70 19:43:19 -1635.018550 0.2451 BFGS: 71 19:43:21 -1635.033096 0.2449 BFGS: 72 19:43:22 -1635.047672 0.2447 BFGS: 73 19:43:24 -1635.062277 0.2444 BFGS: 74 19:43:26 -1635.076909 0.2442 BFGS: 75 19:43:27 -1635.091566 0.2439 BFGS: 76 19:43:28 -1635.106246 0.2437 BFGS: 77 19:43:29 -1635.120949 0.2434 BFGS: 78 19:43:30 -1635.135672 0.2431 BFGS: 79 19:43:31 -1635.150416 0.2429 BFGS: 80 19:43:33 -1635.165179 0.2426 BFGS: 81 19:43:34 -1635.179960 0.2423 BFGS: 82 19:43:35 -1635.194759 0.2421 BFGS: 83 19:43:37 -1635.209576 0.2418 BFGS: 84 19:43:39 -1635.224410 0.2415 BFGS: 85 19:43:40 -1635.239261 0.2412 BFGS: 86 19:43:42 -1635.254128 0.2410 BFGS: 87 19:43:43 -1635.269010 0.2407 BFGS: 88 19:43:45 -1635.283909 0.2404 BFGS: 89 19:43:46 -1635.298823 0.2402 BFGS: 90 19:43:48 -1635.313752 0.2399 BFGS: 91 19:43:49 -1635.328697 0.2396 BFGS: 92 19:43:51 -1635.343657 0.2394 BFGS: 93 19:43:52 -1635.358631 0.2391 BFGS: 94 19:43:54 -1635.373621 0.2388 BFGS: 95 19:43:56 -1635.388625 0.2386 BFGS: 96 19:43:57 -1635.403644 0.2383 BFGS: 97 19:43:59 -1635.418677 0.2380 BFGS: 98 19:44:01 -1635.433725 0.2378 BFGS: 99 19:44:03 -1635.448787 0.2375 BFGS: 100 19:44:05 -1635.463863 0.2372 BFGS: 101 19:44:08 -1635.478954 0.2370 BFGS: 102 19:44:10 -1635.494059 0.2367 BFGS: 103 19:44:11 -1635.509178 0.2365 BFGS: 104 19:44:13 -1635.524311 0.2362 BFGS: 105 19:44:15 -1635.539458 0.2360 BFGS: 106 19:44:16 -1635.554619 0.2357 BFGS: 107 19:44:18 -1635.569795 0.2354 BFGS: 108 19:44:19 -1635.584984 0.2352 BFGS: 109 19:44:21 -1635.600187 0.2349 BFGS: 110 19:44:22 -1635.615405 0.2347 BFGS: 111 19:44:24 -1635.630636 0.2344 BFGS: 112 19:44:26 -1635.645881 0.2342 BFGS: 113 19:44:27 -1635.661139 0.2339 BFGS: 114 19:44:28 -1635.676412 0.2337 BFGS: 115 19:44:30 -1635.691698 0.2335 BFGS: 116 19:44:32 -1635.706998 0.2332 BFGS: 117 19:44:34 -1635.722312 0.2330 BFGS: 118 19:44:36 -1635.737639 0.2327 BFGS: 119 19:44:37 -1635.752981 0.2325 BFGS: 120 19:44:38 -1635.768335 0.2322 BFGS: 121 19:44:40 -1635.783704 0.2320 BFGS: 122 19:44:42 -1635.799086 0.2318 BFGS: 123 19:44:44 -1635.814481 0.2315 BFGS: 124 19:44:46 -1635.829890 0.2313 BFGS: 125 19:44:48 -1635.845313 0.2310 BFGS: 126 19:44:51 -1635.860749 0.2308 BFGS: 127 19:44:53 -1635.876199 0.2306 BFGS: 128 19:44:55 -1635.891662 0.2303 BFGS: 129 19:44:57 -1635.907138 0.2301 BFGS: 130 19:45:00 -1635.922628 0.2299 BFGS: 131 19:45:02 -1635.938131 0.2296 BFGS: 132 19:45:06 -1635.953648 0.2294 BFGS: 133 19:45:08 -1635.969177 0.2292 BFGS: 134 19:45:10 -1635.984721 0.2290 BFGS: 135 19:45:13 -1636.000277 0.2287 BFGS: 136 19:45:14 -1636.015847 0.2285 BFGS: 137 19:45:16 -1636.031430 0.2283 BFGS: 138 19:45:17 -1636.047026 0.2280 BFGS: 139 19:45:19 -1636.062636 0.2278 BFGS: 140 19:45:20 -1636.078258 0.2276 BFGS: 141 19:45:22 -1636.093894 0.2274 BFGS: 142 19:45:24 -1636.109543 0.2272 BFGS: 143 19:45:25 -1636.125205 0.2269 BFGS: 144 19:45:26 -1636.140880 0.2267 BFGS: 145 19:45:28 -1636.156569 0.2265 BFGS: 146 19:45:30 -1636.172270 0.2263 BFGS: 147 19:45:32 -1636.187985 0.2261 BFGS: 148 19:45:33 -1636.203712 0.2258 BFGS: 149 19:45:34 -1636.219452 0.2256 BFGS: 150 19:45:35 -1636.235206 0.2254 BFGS: 151 19:45:37 -1636.250972 0.2252 BFGS: 152 19:45:38 -1636.266752 0.2250 BFGS: 153 19:45:39 -1636.282544 0.2248 BFGS: 154 19:45:40 -1636.298349 0.2246 BFGS: 155 19:45:42 -1636.314167 0.2244 BFGS: 156 19:45:43 -1636.329998 0.2241 BFGS: 157 19:45:44 -1636.345842 0.2239 BFGS: 158 19:45:45 -1636.361699 0.2237 BFGS: 159 19:45:48 -1636.377569 0.2235 BFGS: 160 19:45:49 -1636.393451 0.2233 BFGS: 161 19:45:51 -1636.409346 0.2231 BFGS: 162 19:45:53 -1636.425254 0.2229 BFGS: 163 19:45:56 -1636.441175 0.2227 BFGS: 164 19:45:59 -1636.457108 0.2225 BFGS: 165 19:46:01 -1636.473055 0.2223 BFGS: 166 19:46:03 -1636.489014 0.2221 BFGS: 167 19:46:06 -1636.504985 0.2219 BFGS: 168 19:46:08 -1636.520970 0.2217 BFGS: 169 19:46:10 -1636.536967 0.2215 BFGS: 170 19:46:12 -1636.552977 0.2213 BFGS: 171 19:46:14 -1636.568999 0.2211 BFGS: 172 19:46:16 -1636.585034 0.2209 BFGS: 173 19:46:17 -1636.601082 0.2207 BFGS: 174 19:46:19 -1636.617142 0.2205 BFGS: 175 19:46:21 -1636.633215 0.2203 BFGS: 176 19:46:23 -1636.649301 0.2201 BFGS: 177 19:46:24 -1636.665399 0.2199 BFGS: 178 19:46:26 -1636.681510 0.2197 BFGS: 179 19:46:27 -1636.697633 0.2195 BFGS: 180 19:46:28 -1636.713769 0.2193 BFGS: 181 19:46:29 -1636.729918 0.2191 BFGS: 182 19:46:31 -1636.746079 0.2189 BFGS: 183 19:46:33 -1636.762253 0.2187 BFGS: 184 19:46:35 -1636.778439 0.2185 BFGS: 185 19:46:37 -1636.794637 0.2183 BFGS: 186 19:46:38 -1636.810849 0.2182 BFGS: 187 19:46:39 -1636.827072 0.2180 BFGS: 188 19:46:41 -1636.843308 0.2178 BFGS: 189 19:46:42 -1636.859557 0.2176 BFGS: 190 19:46:43 -1636.875818 0.2174 BFGS: 191 19:46:45 -1636.892092 0.2172 BFGS: 192 19:46:47 -1636.908378 0.2170 BFGS: 193 19:46:48 -1636.924677 0.2168 BFGS: 194 19:46:49 -1636.940988 0.2167 BFGS: 195 19:46:51 -1636.957312 0.2165 BFGS: 196 19:46:52 -1636.973648 0.2163 BFGS: 197 19:46:55 -1636.989997 0.2161 BFGS: 198 19:46:57 -1637.006358 0.2159 BFGS: 199 19:46:59 -1637.022731 0.2157 BFGS: 200 19:47:00 -1637.039118 0.2155 BFGS: 201 19:47:01 -1637.055516 0.2154 BFGS: 202 19:47:02 -1637.071927 0.2152 BFGS: 203 19:47:03 -1637.088351 0.2150 BFGS: 204 19:47:05 -1637.104787 0.2148 BFGS: 205 19:47:06 -1637.121235 0.2146 BFGS: 206 19:47:08 -1637.137696 0.2145 BFGS: 207 19:47:09 -1637.154170 0.2143 BFGS: 208 19:47:11 -1637.170656 0.2141 BFGS: 209 19:47:12 -1637.187154 0.2139 BFGS: 210 19:47:14 -1637.203665 0.2137 BFGS: 211 19:47:15 -1637.220189 0.2136 BFGS: 212 19:47:17 -1637.236725 0.2134 BFGS: 213 19:47:18 -1637.253273 0.2132 BFGS: 214 19:47:20 -1637.269835 0.2130 BFGS: 215 19:47:22 -1637.286408 0.2129 BFGS: 216 19:47:24 -1637.302994 0.2127 BFGS: 217 19:47:26 -1637.319593 0.2125 BFGS: 218 19:47:27 -1637.336205 0.2123 BFGS: 219 19:47:29 -1637.352829 0.2122 BFGS: 220 19:47:31 -1637.369465 0.2120 BFGS: 221 19:47:32 -1637.386114 0.2118 BFGS: 222 19:47:34 -1637.402776 0.2116 BFGS: 223 19:47:36 -1637.419451 0.2115 BFGS: 224 19:47:38 -1637.436138 0.2113 BFGS: 225 19:47:39 -1637.452838 0.2111 BFGS: 226 19:47:41 -1637.469550 0.2109 BFGS: 227 19:47:43 -1637.486276 0.2108 BFGS: 228 19:47:44 -1637.503014 0.2106 BFGS: 229 19:47:46 -1637.519764 0.2104 BFGS: 230 19:47:47 -1637.536528 0.2102 BFGS: 231 19:47:49 -1637.553304 0.2101 BFGS: 232 19:47:51 -1637.570093 0.2099 BFGS: 233 19:47:53 -1637.586895 0.2097 BFGS: 234 19:47:54 -1637.603710 0.2096 BFGS: 235 19:47:55 -1637.620537 0.2094 BFGS: 236 19:47:57 -1637.637378 0.2092 BFGS: 237 19:47:58 -1637.654231 0.2091 BFGS: 238 19:48:00 -1637.671098 0.2089 BFGS: 239 19:48:01 -1637.687977 0.2087 BFGS: 240 19:48:03 -1637.704870 0.2085 BFGS: 241 19:48:04 -1637.721775 0.2084 BFGS: 242 19:48:05 -1637.738693 0.2082 BFGS: 243 19:48:07 -1637.755625 0.2080 BFGS: 244 19:48:08 -1637.772570 0.2079 BFGS: 245 19:48:09 -1637.789528 0.2077 BFGS: 246 19:48:10 -1637.806499 0.2075 BFGS: 247 19:48:12 -1637.823483 0.2074 BFGS: 248 19:48:13 -1637.840480 0.2072 BFGS: 249 19:48:14 -1637.857491 0.2070 BFGS: 250 19:48:16 -1637.874515 0.2069 BFGS: 251 19:48:17 -1637.891553 0.2067 BFGS: 252 19:48:19 -1637.908604 0.2065 BFGS: 253 19:48:21 -1637.925668 0.2063 BFGS: 254 19:48:23 -1637.942746 0.2062 BFGS: 255 19:48:24 -1637.959837 0.2060 BFGS: 256 19:48:27 -1637.976942 0.2058 BFGS: 257 19:48:29 -1637.994060 0.2057 BFGS: 258 19:48:30 -1638.011192 0.2055 BFGS: 259 19:48:32 -1638.028338 0.2053 BFGS: 260 19:48:33 -1638.045498 0.2052 BFGS: 261 19:48:35 -1638.062671 0.2050 BFGS: 262 19:48:37 -1638.079858 0.2048 BFGS: 263 19:48:39 -1638.097059 0.2047 BFGS: 264 19:48:41 -1638.114274 0.2045 BFGS: 265 19:48:43 -1638.131503 0.2043 BFGS: 266 19:48:44 -1638.148746 0.2042 BFGS: 267 19:48:47 -1638.166003 0.2040 BFGS: 268 19:48:49 -1638.183274 0.2038 BFGS: 269 19:48:50 -1638.200559 0.2037 BFGS: 270 19:48:52 -1638.217859 0.2035 BFGS: 271 19:48:54 -1638.235173 0.2033 BFGS: 272 19:48:56 -1638.252501 0.2032 BFGS: 273 19:48:58 -1638.269843 0.2030 BFGS: 274 19:49:00 -1638.287201 0.2028 BFGS: 275 19:49:01 -1638.304572 0.2026 BFGS: 276 19:49:04 -1638.321958 0.2025 BFGS: 277 19:49:06 -1638.339359 0.2023 BFGS: 278 19:49:07 -1638.356775 0.2021 BFGS: 279 19:49:09 -1638.374205 0.2020 BFGS: 280 19:49:11 -1638.391650 0.2018 BFGS: 281 19:49:13 -1638.409111 0.2016 BFGS: 282 19:49:15 -1638.426586 0.2015 BFGS: 283 19:49:17 -1638.444076 0.2013 BFGS: 284 19:49:18 -1638.461581 0.2011 BFGS: 285 19:49:21 -1638.479102 0.2009 BFGS: 286 19:49:23 -1638.496638 0.2008 BFGS: 287 19:49:25 -1638.514189 0.2006 BFGS: 288 19:49:26 -1638.531755 0.2004 BFGS: 289 19:49:28 -1638.549338 0.2003 BFGS: 290 19:49:30 -1638.566935 0.2001 BFGS: 291 19:49:32 -1638.584548 0.1999 BFGS: 292 19:49:33 -1638.602178 0.1997 BFGS: 293 19:49:34 -1638.619822 0.1996 BFGS: 294 19:49:36 -1638.637483 0.1994 BFGS: 295 19:49:37 -1638.655160 0.1992 BFGS: 296 19:49:38 -1638.672853 0.1991 BFGS: 297 19:49:40 -1638.690562 0.1989 BFGS: 298 19:49:41 -1638.708287 0.1987 BFGS: 299 19:49:42 -1638.726028 0.1985 BFGS: 300 19:49:43 -1638.743786 0.1984 BFGS: 301 19:49:45 -1638.761561 0.1982 BFGS: 302 19:49:47 -1638.779352 0.1980 BFGS: 303 19:49:49 -1638.797159 0.1978 BFGS: 304 19:49:51 -1638.814984 0.1977 BFGS: 305 19:49:53 -1638.832825 0.1975 BFGS: 306 19:49:55 -1638.850684 0.1973 BFGS: 307 19:49:57 -1638.868559 0.1971 BFGS: 308 19:49:58 -1638.886452 0.1969 BFGS: 309 19:50:00 -1638.904362 0.1968 BFGS: 310 19:50:03 -1638.922289 0.1966 BFGS: 311 19:50:04 -1638.940234 0.1964 BFGS: 312 19:50:06 -1638.958196 0.1962 BFGS: 313 19:50:08 -1638.976176 0.1961 BFGS: 314 19:50:10 -1638.994174 0.1959 BFGS: 315 19:50:12 -1639.012190 0.1957 BFGS: 316 19:50:14 -1639.030223 0.1955 BFGS: 317 19:50:15 -1639.048275 0.1953 BFGS: 318 19:50:18 -1639.066345 0.1951 BFGS: 319 19:50:20 -1639.084434 0.1950 BFGS: 320 19:50:21 -1639.102541 0.1948 BFGS: 321 19:50:22 -1639.120666 0.1946 BFGS: 322 19:50:24 -1639.138810 0.1944 BFGS: 323 19:50:26 -1639.156973 0.1942 BFGS: 324 19:50:27 -1639.175155 0.1940 BFGS: 325 19:50:28 -1639.193356 0.1939 BFGS: 326 19:50:30 -1639.211576 0.1937 BFGS: 327 19:50:32 -1639.229815 0.1935 BFGS: 328 19:50:34 -1639.248074 0.1933 BFGS: 329 19:50:36 -1639.266353 0.1931 BFGS: 330 19:50:38 -1639.284651 0.1929 BFGS: 331 19:50:40 -1639.302968 0.1927 BFGS: 332 19:50:41 -1639.321306 0.1926 BFGS: 333 19:50:43 -1639.339664 0.1924 BFGS: 334 19:50:44 -1639.358042 0.1922 BFGS: 335 19:50:45 -1639.376440 0.1920 BFGS: 336 19:50:47 -1639.394859 0.1918 BFGS: 337 19:50:48 -1639.413298 0.1916 BFGS: 338 19:50:49 -1639.431758 0.1914 BFGS: 339 19:50:50 -1639.450239 0.1912 BFGS: 340 19:50:51 -1639.468741 0.1910 BFGS: 341 19:50:53 -1639.487264 0.1908 BFGS: 342 19:50:55 -1639.505808 0.1906 BFGS: 343 19:50:57 -1639.524374 0.1904 BFGS: 344 19:50:59 -1639.542961 0.1902 BFGS: 345 19:51:01 -1639.561570 0.1900 BFGS: 346 19:51:03 -1639.580201 0.1899 BFGS: 347 19:51:06 -1639.598854 0.1897 BFGS: 348 19:51:08 -1639.617528 0.1895 BFGS: 349 19:51:10 -1639.636226 0.1893 BFGS: 350 19:51:13 -1639.654945 0.1891 BFGS: 351 19:51:15 -1639.673687 0.1889 BFGS: 352 19:51:18 -1639.692452 0.1887 BFGS: 353 19:51:20 -1639.711240 0.1885 BFGS: 354 19:51:22 -1639.730051 0.1883 BFGS: 355 19:51:24 -1639.748885 0.1881 BFGS: 356 19:51:26 -1639.767742 0.1879 BFGS: 357 19:51:29 -1639.786623 0.1877 BFGS: 358 19:51:30 -1639.805528 0.1875 BFGS: 359 19:51:32 -1639.824456 0.1872 BFGS: 360 19:51:34 -1639.843409 0.1870 BFGS: 361 19:51:35 -1639.862385 0.1868 BFGS: 362 19:51:36 -1639.881386 0.1866 BFGS: 363 19:51:38 -1639.900411 0.1864 BFGS: 364 19:51:40 -1639.919461 0.1862 BFGS: 365 19:51:42 -1639.938536 0.1860 BFGS: 366 19:51:43 -1639.957635 0.1858 BFGS: 367 19:51:44 -1639.976760 0.1856 BFGS: 368 19:51:46 -1639.995910 0.1854 BFGS: 369 19:51:47 -1640.015085 0.1852 BFGS: 370 19:51:49 -1640.034287 0.1850 BFGS: 371 19:51:50 -1640.053513 0.1848 BFGS: 372 19:51:52 -1640.072766 0.1845 BFGS: 373 19:51:54 -1640.092045 0.1843 BFGS: 374 19:51:56 -1640.111350 0.1841 BFGS: 375 19:51:59 -1640.130682 0.1839 BFGS: 376 19:52:01 -1640.150040 0.1837 BFGS: 377 19:52:03 -1640.169425 0.1835 BFGS: 378 19:52:04 -1640.188837 0.1833 BFGS: 379 19:52:05 -1640.208276 0.1831 BFGS: 380 19:52:06 -1640.227742 0.1828 BFGS: 381 19:52:07 -1640.247236 0.1826 BFGS: 382 19:52:08 -1640.266757 0.1824 BFGS: 383 19:52:10 -1640.286306 0.1822 BFGS: 384 19:52:11 -1640.305884 0.1820 BFGS: 385 19:52:12 -1640.325489 0.1818 BFGS: 386 19:52:13 -1640.345123 0.1815 BFGS: 387 19:52:15 -1640.364785 0.1813 BFGS: 388 19:52:16 -1640.384476 0.1811 BFGS: 389 19:52:17 -1640.404195 0.1809 BFGS: 390 19:52:18 -1640.423944 0.1807 BFGS: 391 19:52:20 -1640.443722 0.1805 BFGS: 392 19:52:22 -1640.463529 0.1802 BFGS: 393 19:52:23 -1640.483365 0.1800 BFGS: 394 19:52:24 -1640.503232 0.1798 BFGS: 395 19:52:25 -1640.523128 0.1796 BFGS: 396 19:52:27 -1640.543054 0.1794 BFGS: 397 19:52:29 -1640.563010 0.1791 BFGS: 398 19:52:31 -1640.582997 0.1789 BFGS: 399 19:52:33 -1640.603014 0.1787 BFGS: 400 19:52:36 -1640.623062 0.1785 BFGS: 401 19:52:38 -1640.643141 0.1782 BFGS: 402 19:52:39 -1640.663250 0.1780 BFGS: 403 19:52:41 -1640.683391 0.1778 BFGS: 404 19:52:43 -1640.703564 0.1776 BFGS: 405 19:52:45 -1640.723767 0.1774 BFGS: 406 19:52:46 -1640.744003 0.1771 BFGS: 407 19:52:48 -1640.764270 0.1769 BFGS: 408 19:52:50 -1640.784569 0.1767 BFGS: 409 19:52:51 -1640.804900 0.1765 BFGS: 410 19:52:53 -1640.825263 0.1763 BFGS: 411 19:52:55 -1640.845659 0.1760 BFGS: 412 19:52:57 -1640.866088 0.1758 BFGS: 413 19:52:58 -1640.886549 0.1756 BFGS: 414 19:52:59 -1640.907043 0.1754 BFGS: 415 19:53:01 -1640.927570 0.1752 BFGS: 416 19:53:02 -1640.948130 0.1749 BFGS: 417 19:53:04 -1640.968723 0.1747 BFGS: 418 19:53:05 -1640.989350 0.1745 BFGS: 419 19:53:08 -1641.010010 0.1743 BFGS: 420 19:53:09 -1641.030704 0.1741 BFGS: 421 19:53:11 -1641.051431 0.1738 BFGS: 422 19:53:13 -1641.072193 0.1736 BFGS: 423 19:53:15 -1641.092989 0.1734 BFGS: 424 19:53:17 -1641.113818 0.1732 BFGS: 425 19:53:18 -1641.134682 0.1730 BFGS: 426 19:53:20 -1641.155580 0.1727 BFGS: 427 19:53:22 -1641.176513 0.1725 BFGS: 428 19:53:24 -1641.197480 0.1723 BFGS: 429 19:53:26 -1641.218482 0.1721 BFGS: 430 19:53:28 -1641.239519 0.1719 BFGS: 431 19:53:30 -1641.260590 0.1717 BFGS: 432 19:53:32 -1641.281697 0.1715 BFGS: 433 19:53:33 -1641.302838 0.1712 BFGS: 434 19:53:35 -1641.324015 0.1710 BFGS: 435 19:53:37 -1641.345226 0.1708 BFGS: 436 19:53:39 -1641.366473 0.1706 BFGS: 437 19:53:40 -1641.387755 0.1704 BFGS: 438 19:53:42 -1641.409072 0.1702 BFGS: 439 19:53:44 -1641.430425 0.1700 BFGS: 440 19:53:46 -1641.451813 0.1698 BFGS: 441 19:53:48 -1641.473236 0.1696 BFGS: 442 19:53:50 -1641.494695 0.1694 BFGS: 443 19:53:53 -1641.516189 0.1692 BFGS: 444 19:53:56 -1641.537719 0.1690 BFGS: 445 19:53:58 -1641.559284 0.1688 BFGS: 446 19:54:00 -1641.580884 0.1686 BFGS: 447 19:54:02 -1641.602520 0.1684 BFGS: 448 19:54:04 -1641.624192 0.1682 BFGS: 449 19:54:06 -1641.645898 0.1680 BFGS: 450 19:54:08 -1641.667640 0.1678 BFGS: 451 19:54:09 -1641.689418 0.1677 BFGS: 452 19:54:11 -1641.711230 0.1675 BFGS: 453 19:54:12 -1641.733078 0.1673 BFGS: 454 19:54:13 -1641.754961 0.1671 BFGS: 455 19:54:14 -1641.776879 0.1669 BFGS: 456 19:54:16 -1641.798831 0.1667 BFGS: 457 19:54:18 -1641.820819 0.1666 BFGS: 458 19:54:19 -1641.842841 0.1664 BFGS: 459 19:54:20 -1641.864898 0.1662 BFGS: 460 19:54:21 -1641.886989 0.1661 BFGS: 461 19:54:23 -1641.909114 0.1659 BFGS: 462 19:54:25 -1641.931273 0.1657 BFGS: 463 19:54:27 -1641.953467 0.1656 BFGS: 464 19:54:30 -1641.975694 0.1654 BFGS: 465 19:54:31 -1641.997954 0.1653 BFGS: 466 19:54:34 -1642.020248 0.1651 BFGS: 467 19:54:36 -1642.042574 0.1650 BFGS: 468 19:54:39 -1642.064934 0.1648 BFGS: 469 19:54:41 -1642.087326 0.1647 BFGS: 470 19:54:42 -1642.109750 0.1645 BFGS: 471 19:54:43 -1642.132206 0.1644 BFGS: 472 19:54:45 -1642.154694 0.1643 BFGS: 473 19:54:47 -1642.177212 0.1642 BFGS: 474 19:54:49 -1642.199762 0.1640 BFGS: 475 19:54:50 -1642.222342 0.1639 BFGS: 476 19:54:51 -1642.244953 0.1638 BFGS: 477 19:54:53 -1642.267593 0.1637 BFGS: 478 19:54:54 -1642.290262 0.1636 BFGS: 479 19:54:55 -1642.312961 0.1635 BFGS: 480 19:54:57 -1642.335687 0.1634 BFGS: 481 19:54:59 -1642.358442 0.1633 BFGS: 482 19:55:01 -1642.381224 0.1632 BFGS: 483 19:55:03 -1642.404032 0.1631 BFGS: 484 19:55:04 -1642.426867 0.1630 BFGS: 485 19:55:06 -1642.449728 0.1630 BFGS: 486 19:55:08 -1642.472613 0.1629 BFGS: 487 19:55:10 -1642.495524 0.1628 BFGS: 488 19:55:12 -1642.518458 0.1628 BFGS: 489 19:55:13 -1642.541415 0.1627 BFGS: 490 19:55:15 -1642.564394 0.1627 BFGS: 491 19:55:18 -1642.587395 0.1626 BFGS: 492 19:55:19 -1642.610417 0.1626 BFGS: 493 19:55:21 -1642.633459 0.1626 BFGS: 494 19:55:23 -1642.656520 0.1625 BFGS: 495 19:55:25 -1642.679600 0.1625 BFGS: 496 19:55:27 -1642.702697 0.1625 BFGS: 497 19:55:29 -1642.725810 0.1625 BFGS: 498 19:55:31 -1642.748940 0.1625 BFGS: 499 19:55:33 -1642.772084 0.1625 BFGS: 500 19:55:34 -1642.795241 0.1626 BFGS: 501 19:55:36 -1642.818411 0.1626 BFGS: 502 19:55:38 -1642.841593 0.1626 BFGS: 503 19:55:39 -1642.864785 0.1627 BFGS: 504 19:55:41 -1642.887986 0.1627 BFGS: 505 19:55:43 -1642.911195 0.1628 BFGS: 506 19:55:44 -1642.934412 0.1629 BFGS: 507 19:55:47 -1642.957638 0.1629 BFGS: 508 19:55:49 -1642.980873 0.1630 BFGS: 509 19:55:50 -1643.004117 0.1631 BFGS: 510 19:55:51 -1643.027368 0.1631 BFGS: 511 19:55:53 -1643.050626 0.1632 BFGS: 512 19:55:55 -1643.073891 0.1632 BFGS: 513 19:55:56 -1643.097161 0.1632 BFGS: 514 19:55:59 -1643.120435 0.1633 BFGS: 515 19:56:01 -1643.143713 0.1633 BFGS: 516 19:56:02 -1643.166993 0.1633 BFGS: 517 19:56:04 -1643.190275 0.1633 BFGS: 518 19:56:06 -1643.213557 0.1633 BFGS: 519 19:56:07 -1643.236837 0.1633 BFGS: 520 19:56:08 -1643.260115 0.1633 BFGS: 521 19:56:10 -1643.283389 0.1632 BFGS: 522 19:56:11 -1643.306658 0.1632 BFGS: 523 19:56:12 -1643.329920 0.1631 BFGS: 524 19:56:13 -1643.353174 0.1631 BFGS: 525 19:56:15 -1643.376418 0.1630 BFGS: 526 19:56:16 -1643.399651 0.1629 BFGS: 527 19:56:17 -1643.422870 0.1628 BFGS: 528 19:56:19 -1643.446074 0.1627 BFGS: 529 19:56:20 -1643.469262 0.1625 BFGS: 530 19:56:22 -1643.492431 0.1624 BFGS: 531 19:56:24 -1643.515580 0.1622 BFGS: 532 19:56:25 -1643.538706 0.1621 BFGS: 533 19:56:27 -1643.561808 0.1619 BFGS: 534 19:56:29 -1643.584883 0.1617 BFGS: 535 19:56:30 -1643.607930 0.1614 BFGS: 536 19:56:32 -1643.630945 0.1612 BFGS: 537 19:56:33 -1643.653928 0.1609 BFGS: 538 19:56:34 -1643.676875 0.1607 BFGS: 539 19:56:36 -1643.699784 0.1604 BFGS: 540 19:56:38 -1643.722653 0.1601 BFGS: 541 19:56:39 -1643.745479 0.1597 BFGS: 542 19:56:40 -1643.768261 0.1594 BFGS: 543 19:56:43 -1643.790994 0.1590 BFGS: 544 19:56:44 -1643.813677 0.1586 BFGS: 545 19:56:45 -1643.836306 0.1582 BFGS: 546 19:56:48 -1643.858879 0.1578 BFGS: 547 19:56:50 -1643.881394 0.1573 BFGS: 548 19:56:52 -1643.903846 0.1569 BFGS: 549 19:56:53 -1643.926234 0.1564 BFGS: 550 19:56:54 -1643.948554 0.1559 BFGS: 551 19:56:56 -1643.970802 0.1553 BFGS: 552 19:56:57 -1643.992976 0.1548 BFGS: 553 19:56:59 -1644.015073 0.1542 BFGS: 554 19:57:01 -1644.037088 0.1536 BFGS: 555 19:57:02 -1644.059020 0.1529 BFGS: 556 19:57:04 -1644.080863 0.1523 BFGS: 557 19:57:06 -1644.102615 0.1516 BFGS: 558 19:57:08 -1644.124271 0.1509 BFGS: 559 19:57:10 -1644.145829 0.1501 BFGS: 560 19:57:11 -1644.167284 0.1493 BFGS: 561 19:57:13 -1644.188633 0.1485 BFGS: 562 19:57:14 -1644.209870 0.1477 BFGS: 563 19:57:16 -1644.230994 0.1468 BFGS: 564 19:57:18 -1644.251998 0.1460 BFGS: 565 19:57:20 -1644.272880 0.1450 BFGS: 566 19:57:22 -1644.293634 0.1441 BFGS: 567 19:57:24 -1644.314257 0.1431 BFGS: 568 19:57:26 -1644.334743 0.1421 BFGS: 569 19:57:28 -1644.355089 0.1410 BFGS: 570 19:57:30 -1644.375289 0.1400 BFGS: 571 19:57:32 -1644.395340 0.1389 BFGS: 572 19:57:34 -1644.415235 0.1377 BFGS: 573 19:57:36 -1644.434970 0.1365 BFGS: 574 19:57:39 -1644.454541 0.1353 BFGS: 575 19:57:42 -1644.473941 0.1341 BFGS: 576 19:57:44 -1644.493167 0.1328 BFGS: 577 19:57:46 -1644.512212 0.1314 BFGS: 578 19:57:48 -1644.531071 0.1301 BFGS: 579 19:57:50 -1644.549738 0.1287 BFGS: 580 19:57:52 -1644.568209 0.1272 BFGS: 581 19:57:53 -1644.586476 0.1257 BFGS: 582 19:57:54 -1644.604536 0.1242 BFGS: 583 19:57:55 -1644.622381 0.1227 BFGS: 584 19:57:57 -1644.640005 0.1211 BFGS: 585 19:57:58 -1644.657404 0.1194 BFGS: 586 19:58:00 -1644.674569 0.1177 BFGS: 587 19:58:02 -1644.691495 0.1160 BFGS: 588 19:58:04 -1644.708176 0.1142 BFGS: 589 19:58:06 -1644.724605 0.1124 BFGS: 590 19:58:07 -1644.740776 0.1106 BFGS: 591 19:58:09 -1644.756681 0.1087 BFGS: 592 19:58:11 -1644.772314 0.1067 BFGS: 593 19:58:13 -1644.787668 0.1047 BFGS: 594 19:58:15 -1644.802735 0.1027 BFGS: 595 19:58:18 -1644.817509 0.1006 BFGS: 596 19:58:18 -1644.831982 0.0984 BFGS: 597 19:58:20 -1644.846146 0.0962 BFGS: 598 19:58:22 -1644.859994 0.0940 BFGS: 599 19:58:24 -1644.873519 0.0917 BFGS: 600 19:58:27 -1644.886712 0.0894 BFGS: 601 19:58:29 -1644.899566 0.0870 BFGS: 602 19:58:31 -1644.912072 0.0846 BFGS: 603 19:58:33 -1644.924221 0.0821 BFGS: 604 19:58:35 -1644.936007 0.0795 BFGS: 605 19:58:37 -1644.947419 0.0769 BFGS: 606 19:58:40 -1644.958450 0.0743 BFGS: 607 19:58:42 -1644.969090 0.0715 BFGS: 608 19:58:44 -1644.979331 0.0688 BFGS: 609 19:58:45 -1644.989163 0.0659 BFGS: 610 19:58:47 -1644.998576 0.0631 BFGS: 611 19:58:48 -1645.007562 0.0601 BFGS: 612 19:58:49 -1645.016109 0.0571 BFGS: 613 19:58:50 -1645.024209 0.0540 BFGS: 614 19:58:51 -1645.031851 0.0509 BFGS: 615 19:58:53 -1645.039023 0.0477 BFGS: 616 19:58:56 -1645.045717 0.0444 BFGS: 617 19:58:58 -1645.051919 0.0411 BFGS: 618 19:58:59 -1645.057619 0.0377 BFGS: 619 19:59:01 -1645.062805 0.0342 BFGS: 620 19:59:03 -1645.067464 0.0307 BFGS: 621 19:59:05 -1645.071583 0.0270 BFGS: 622 19:59:07 -1645.075149 0.0233 BFGS: 623 19:59:08 -1645.078146 0.0195 BFGS: 624 19:59:11 -1645.080559 0.0156 BFGS: 625 19:59:12 -1645.082369 0.0117 BFGS: 626 19:59:13 -1645.083556 0.0096 BFGS: 627 19:59:15 -1645.084094 0.0069 BFGS: 628 19:59:17 -1645.084153 0.0056 BFGS: 629 19:59:19 -1645.084229 0.0035 BFGS: 630 19:59:21 -1645.084307 0.0017 BFGS: 631 19:59:22 -1645.084338 0.0013 BFGS: 632 19:59:24 -1645.084344 0.0011 BFGS: 633 19:59:25 -1645.084346 0.0009 BFGS: 634 19:59:26 -1645.084349 0.0007 BFGS: 635 19:59:27 -1645.084351 0.0003 BFGS: 636 19:59:28 -1645.084351 0.0001 BFGS: 637 19:59:29 -1645.084351 0.0000 BFGS: 638 19:59:30 -1645.084351 0.0000 BFGS: 639 19:59:32 -1645.084351 0.0000 BFGS: 640 19:59:33 -1645.084351 0.0000 BFGS: 641 19:59:34 -1645.084351 0.0000 BFGS: 642 19:59:36 -1645.084351 0.0000 BFGS: 643 19:59:37 -1645.084351 0.0000 BFGS: 644 19:59:39 -1645.084351 0.0000 BFGS: 645 19:59:41 -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