element(s): ['C'] AFLOW prototype label: A_cI8_214_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1243'] model name: Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 214 cell = [[4.1243, 0, 0], [0, 4.1243, 0], [0, 0, 4.1243]] ========================================= Step Time Energy fmax BFGS: 0 16:30:44 -63.934011 3.200831 BFGS: 1 16:30:44 -64.218829 1.120446 BFGS: 2 16:30:44 -64.272153 0.367801 BFGS: 3 16:30:44 -64.280962 0.147234 BFGS: 4 16:30:44 -64.284009 0.130612 BFGS: 5 16:30:44 -64.383147 6.714131 BFGS: 6 16:30:44 -64.284396 0.139880 BFGS: 7 16:30:44 -64.284834 0.152831 BFGS: 8 16:30:44 -64.296898 0.649744 BFGS: 9 16:30:44 -64.369828 2.863850 BFGS: 10 16:30:44 -64.399330 6.568045 BFGS: 11 16:30:44 -64.613950 3.623564 BFGS: 12 16:30:45 -64.307995 1.060595 BFGS: 13 16:30:45 -64.323099 1.559967 BFGS: 14 16:30:45 -64.625809 3.339600 BFGS: 15 16:30:45 -64.344691 2.197928 BFGS: 16 16:30:45 -64.369430 2.853831 BFGS: 17 16:30:45 -64.503272 5.414458 BFGS: 18 16:30:45 -64.626387 3.323976 BFGS: 19 16:30:45 -64.311652 1.186759 BFGS: 20 16:30:45 -64.328593 1.729481 BFGS: 21 16:30:45 -64.610501 3.697544 BFGS: 22 16:30:45 -64.353187 2.430945 BFGS: 23 16:30:45 -64.381222 3.144610 BFGS: 24 16:30:45 -64.471706 5.806507 BFGS: 25 16:30:45 -64.609493 3.718654 BFGS: 26 16:30:45 -64.309309 1.106378 BFGS: 27 16:30:45 -64.325268 1.627550 BFGS: 28 16:30:45 -64.619616 3.494914 BFGS: 29 16:30:45 -64.348012 2.290079 BFGS: 30 16:30:45 -64.374046 2.969163 BFGS: 31 16:30:45 -64.490884 5.572998 BFGS: 32 16:30:45 -64.619836 3.489698 BFGS: 33 16:30:45 -64.310467 1.146304 BFGS: 34 16:30:45 -64.326899 1.677806 BFGS: 35 16:30:45 -64.615161 3.596879 BFGS: 36 16:30:45 -64.350537 2.359200 BFGS: 37 16:30:45 -64.377538 3.055105 BFGS: 38 16:30:45 -64.481547 5.688453 BFGS: 39 16:30:45 -64.614825 3.604335 BFGS: 40 16:30:45 -64.309841 1.124766 BFGS: 41 16:30:45 -64.326015 1.650622 BFGS: 42 16:30:46 -64.617580 3.542318 BFGS: 43 16:30:46 -64.349164 2.321720 BFGS: 44 16:30:46 -64.375637 3.008463 BFGS: 45 16:30:46 -64.486628 5.626046 BFGS: 46 16:30:46 -64.617558 3.542830 BFGS: 47 16:30:46 -64.310162 1.135827 BFGS: 48 16:30:46 -64.326468 1.664553 BFGS: 49 16:30:46 -64.616343 3.570434 BFGS: 50 16:30:46 -64.349866 2.340902 BFGS: 51 16:30:46 -64.376607 3.032322 BFGS: 52 16:30:46 -64.484033 5.658044 BFGS: 53 16:30:46 -64.616164 3.574483 BFGS: 54 16:30:46 -64.309993 1.130008 BFGS: 55 16:30:46 -64.326229 1.657217 BFGS: 56 16:30:46 -64.616996 3.555670 BFGS: 57 16:30:46 -64.349496 2.330794 BFGS: 58 16:30:46 -64.376095 3.019745 BFGS: 59 16:30:46 -64.485402 5.641197 BFGS: 60 16:30:46 -64.616900 3.557850 BFGS: 61 16:30:46 -64.310081 1.133030 BFGS: 62 16:30:46 -64.326353 1.661024 BFGS: 63 16:30:46 -64.616657 3.563344 BFGS: 64 16:30:46 -64.349688 2.336038 BFGS: 65 16:30:46 -64.376361 3.026270 BFGS: 66 16:30:46 -64.484692 5.649942 BFGS: 67 16:30:46 -64.616518 3.566493 BFGS: 68 16:30:46 -64.310035 1.131450 BFGS: 69 16:30:46 -64.326288 1.659033 BFGS: 70 16:30:46 -64.616834 3.559334 BFGS: 71 16:30:46 -64.349587 2.333295 BFGS: 72 16:30:46 -64.376222 3.022857 BFGS: 73 16:30:47 -64.485063 5.645369 BFGS: 74 16:30:47 -64.616718 3.561976 BFGS: 75 16:30:47 -64.310059 1.132273 BFGS: 76 16:30:47 -64.326322 1.660070 BFGS: 77 16:30:47 -64.616742 3.561424 BFGS: 78 16:30:47 -64.349639 2.334724 BFGS: 79 16:30:47 -64.376294 3.024634 BFGS: 80 16:30:47 -64.484870 5.647751 BFGS: 81 16:30:47 -64.616614 3.564330 BFGS: 82 16:30:47 -64.310047 1.131844 BFGS: 83 16:30:47 -64.326304 1.659529 BFGS: 84 16:30:47 -64.616790 3.560333 BFGS: 85 16:30:47 -64.349612 2.333978 BFGS: 86 16:30:47 -64.376257 3.023707 BFGS: 87 16:30:47 -64.484971 5.646508 BFGS: 88 16:30:47 -64.616668 3.563101 BFGS: 89 16:30:47 -64.310053 1.132068 BFGS: 90 16:30:47 -64.326313 1.659811 BFGS: 91 16:30:47 -64.616765 3.560902 BFGS: 92 16:30:47 -64.349626 2.334367 BFGS: 93 16:30:47 -64.376276 3.024190 BFGS: 94 16:30:47 -64.484918 5.647156 BFGS: 95 16:30:47 -64.616640 3.563742 BFGS: 96 16:30:47 -64.310050 1.131951 BFGS: 97 16:30:47 -64.326309 1.659664 BFGS: 98 16:30:47 -64.616778 3.560605 BFGS: 99 16:30:47 -64.349619 2.334164 BFGS: 100 16:30:47 -64.376266 3.023938 BFGS: 101 16:30:47 -64.484946 5.646818 BFGS: 102 16:30:47 -64.616655 3.563408 BFGS: 103 16:30:47 -64.310052 1.132012 BFGS: 104 16:30:48 -64.326311 1.659741 BFGS: 105 16:30:48 -64.616771 3.560760 BFGS: 106 16:30:48 -64.349623 2.334270 BFGS: 107 16:30:48 -64.376271 3.024070 BFGS: 108 16:30:48 -64.484932 5.646994 BFGS: 109 16:30:48 -64.616647 3.563582 BFGS: 110 16:30:48 -64.310051 1.131980 BFGS: 111 16:30:48 -64.326310 1.659701 BFGS: 112 16:30:48 -64.616775 3.560679 BFGS: 113 16:30:48 -64.349621 2.334215 BFGS: 114 16:30:48 -64.376269 3.024001 BFGS: 115 16:30:48 -64.484939 5.646902 BFGS: 116 16:30:48 -64.616651 3.563491 BFGS: 117 16:30:48 -64.310051 1.131996 BFGS: 118 16:30:48 -64.326311 1.659722 BFGS: 119 16:30:48 -64.616773 3.560721 BFGS: 120 16:30:48 -64.349622 2.334244 BFGS: 121 16:30:48 -64.376270 3.024037 BFGS: 122 16:30:48 -64.484935 5.646950 BFGS: 123 16:30:48 -64.616649 3.563539 BFGS: 124 16:30:48 -64.310051 1.131988 BFGS: 125 16:30:48 -64.326310 1.659711 BFGS: 126 16:30:48 -64.616774 3.560700 BFGS: 127 16:30:48 -64.349621 2.334229 BFGS: 128 16:30:48 -64.376269 3.024018 BFGS: 129 16:30:48 -64.484937 5.646925 BFGS: 130 16:30:48 -64.616650 3.563514 BFGS: 131 16:30:48 -64.310051 1.131992 BFGS: 132 16:30:48 -64.326310 1.659716 BFGS: 133 16:30:48 -64.616774 3.560711 BFGS: 134 16:30:48 -64.349622 2.334236 BFGS: 135 16:30:49 -64.376270 3.024028 BFGS: 136 16:30:49 -64.484936 5.646938 BFGS: 137 16:30:49 -64.616649 3.563527 BFGS: 138 16:30:49 -64.310051 1.131990 BFGS: 139 16:30:49 -64.326310 1.659714 BFGS: 140 16:30:49 -64.616774 3.560705 BFGS: 141 16:30:49 -64.349621 2.334232 BFGS: 142 16:30:49 -64.376269 3.024023 BFGS: 143 16:30:49 -64.484937 5.646932 BFGS: 144 16:30:49 -64.616650 3.563520 BFGS: 145 16:30:49 -64.310051 1.131991 BFGS: 146 16:30:49 -64.326310 1.659715 BFGS: 147 16:30:49 -64.616774 3.560708 BFGS: 148 16:30:49 -64.349622 2.334234 BFGS: 149 16:30:49 -64.376270 3.024025 BFGS: 150 16:30:49 -64.484936 5.646935 BFGS: 151 16:30:49 -64.616649 3.563523 BFGS: 152 16:30:49 -64.310051 1.131991 BFGS: 153 16:30:49 -64.326310 1.659714 BFGS: 154 16:30:49 -64.616774 3.560706 BFGS: 155 16:30:49 -64.349621 2.334233 BFGS: 156 16:30:49 -64.376269 3.024024 BFGS: 157 16:30:49 -64.484936 5.646933 BFGS: 158 16:30:49 -64.616650 3.563522 BFGS: 159 16:30:49 -64.310051 1.131991 BFGS: 160 16:30:49 -64.326310 1.659715 BFGS: 161 16:30:49 -64.616774 3.560707 BFGS: 162 16:30:49 -64.349622 2.334234 BFGS: 163 16:30:49 -64.376269 3.024025 BFGS: 164 16:30:49 -64.484936 5.646934 BFGS: 165 16:30:49 -64.616649 3.563523 BFGS: 166 16:30:50 -64.310051 1.131991 BFGS: 167 16:30:50 -64.326310 1.659714 BFGS: 168 16:30:50 -64.616774 3.560707 BFGS: 169 16:30:50 -64.349621 2.334234 BFGS: 170 16:30:50 -64.376269 3.024024 BFGS: 171 16:30:50 -64.484936 5.646934 BFGS: 172 16:30:50 -64.616649 3.563522 BFGS: 173 16:30:50 -64.310051 1.131991 BFGS: 174 16:30:50 -64.326310 1.659715 BFGS: 175 16:30:50 -64.616774 3.560707 BFGS: 176 16:30:50 -64.349622 2.334234 BFGS: 177 16:30:50 -64.376269 3.024025 BFGS: 178 16:30:50 -64.484936 5.646934 BFGS: 179 16:30:50 -64.616649 3.563522 BFGS: 180 16:30:50 -64.310051 1.131991 BFGS: 181 16:30:50 -64.326310 1.659715 BFGS: 182 16:30:50 -64.616774 3.560707 BFGS: 183 16:30:50 -64.349622 2.334234 BFGS: 184 16:30:50 -64.376269 3.024024 BFGS: 185 16:30:50 -64.484936 5.646934 BFGS: 186 16:30:50 -64.616649 3.563522 BFGS: 187 16:30:50 -64.310051 1.131991 BFGS: 188 16:30:50 -64.326310 1.659715 BFGS: 189 16:30:50 -64.616774 3.560707 BFGS: 190 16:30:50 -64.349622 2.334234 BFGS: 191 16:30:50 -64.376269 3.024025 BFGS: 192 16:30:50 -64.484936 5.646934 BFGS: 193 16:30:50 -64.616649 3.563522 BFGS: 194 16:30:50 -64.310051 1.131991 BFGS: 195 16:30:50 -64.326310 1.659715 BFGS: 196 16:30:50 -64.616774 3.560707 BFGS: 197 16:30:50 -64.349622 2.334234 BFGS: 198 16:30:50 -64.376269 3.024024 BFGS: 199 16:30:51 -64.484936 5.646934 BFGS: 200 16:30:51 -64.616649 3.563522 BFGS: 201 16:30:51 -64.310051 1.131991 BFGS: 202 16:30:51 -64.326310 1.659715 BFGS: 203 16:30:51 -64.616774 3.560707 BFGS: 204 16:30:51 -64.349622 2.334234 BFGS: 205 16:30:51 -64.376269 3.024025 BFGS: 206 16:30:51 -64.484936 5.646934 BFGS: 207 16:30:51 -64.616649 3.563522 BFGS: 208 16:30:51 -64.310051 1.131991 BFGS: 209 16:30:51 -64.326310 1.659715 BFGS: 210 16:30:51 -64.616774 3.560707 BFGS: 211 16:30:51 -64.349622 2.334234 BFGS: 212 16:30:51 -64.376269 3.024024 BFGS: 213 16:30:51 -64.484936 5.646934 BFGS: 214 16:30:51 -64.616649 3.563522 BFGS: 215 16:30:51 -64.310051 1.131991 BFGS: 216 16:30:51 -64.326310 1.659715 BFGS: 217 16:30:51 -64.616774 3.560707 BFGS: 218 16:30:51 -64.349622 2.334234 BFGS: 219 16:30:51 -64.376269 3.024025 BFGS: 220 16:30:51 -64.484936 5.646934 BFGS: 221 16:30:51 -64.616649 3.563522 BFGS: 222 16:30:51 -64.310051 1.131991 BFGS: 223 16:30:51 -64.326310 1.659715 BFGS: 224 16:30:51 -64.616774 3.560707 BFGS: 225 16:30:51 -64.349622 2.334234 BFGS: 226 16:30:51 -64.376269 3.024024 BFGS: 227 16:30:51 -64.484936 5.646934 BFGS: 228 16:30:51 -64.616649 3.563522 BFGS: 229 16:30:51 -64.310051 1.131991 BFGS: 230 16:30:51 -64.326310 1.659715 BFGS: 231 16:30:52 -64.616774 3.560707 BFGS: 232 16:30:52 -64.349622 2.334234 BFGS: 233 16:30:52 -64.376269 3.024024 BFGS: 234 16:30:52 -64.484936 5.646934 BFGS: 235 16:30:52 -64.616649 3.563522 BFGS: 236 16:30:52 -64.310051 1.131991 BFGS: 237 16:30:52 -64.326310 1.659715 BFGS: 238 16:30:52 -64.616774 3.560707 BFGS: 239 16:30:52 -64.349622 2.334234 BFGS: 240 16:30:52 -64.376269 3.024024 BFGS: 241 16:30:52 -64.484936 5.646934 BFGS: 242 16:30:52 -64.616649 3.563522 BFGS: 243 16:30:52 -64.310051 1.131991 BFGS: 244 16:30:52 -64.326310 1.659715 BFGS: 245 16:30:52 -64.616774 3.560707 BFGS: 246 16:30:52 -64.349622 2.334234 BFGS: 247 16:30:52 -64.376269 3.024024 BFGS: 248 16:30:52 -64.484936 5.646934 BFGS: 249 16:30:52 -64.616649 3.563522 BFGS: 250 16:30:52 -64.310051 1.131991 BFGS: 251 16:30:52 -64.326310 1.659715 BFGS: 252 16:30:52 -64.616774 3.560707 BFGS: 253 16:30:52 -64.349622 2.334234 BFGS: 254 16:30:52 -64.376269 3.024024 BFGS: 255 16:30:52 -64.484936 5.646934 BFGS: 256 16:30:52 -64.616649 3.563522 BFGS: 257 16:30:52 -64.310051 1.131991 BFGS: 258 16:30:52 -64.326310 1.659715 BFGS: 259 16:30:52 -64.616774 3.560707 BFGS: 260 16:30:52 -64.349622 2.334234 BFGS: 261 16:30:52 -64.376269 3.024024 BFGS: 262 16:30:52 -64.484936 5.646934 BFGS: 263 16:30:53 -64.616649 3.563522 BFGS: 264 16:30:53 -64.310051 1.131991 BFGS: 265 16:30:53 -64.326310 1.659715 BFGS: 266 16:30:53 -64.616774 3.560707 BFGS: 267 16:30:53 -64.349622 2.334234 BFGS: 268 16:30:53 -64.376269 3.024024 BFGS: 269 16:30:53 -64.484936 5.646934 BFGS: 270 16:30:53 -64.616649 3.563522 BFGS: 271 16:30:53 -64.310051 1.131991 BFGS: 272 16:30:53 -64.326310 1.659715 BFGS: 273 16:30:53 -64.616774 3.560707 BFGS: 274 16:30:53 -64.349622 2.334234 BFGS: 275 16:30:53 -64.376269 3.024024 BFGS: 276 16:30:53 -64.484936 5.646934 BFGS: 277 16:30:53 -64.616649 3.563522 BFGS: 278 16:30:53 -64.310051 1.131991 BFGS: 279 16:30:53 -64.326310 1.659715 BFGS: 280 16:30:53 -64.616774 3.560707 BFGS: 281 16:30:53 -64.349622 2.334234 BFGS: 282 16:30:53 -64.376269 3.024024 BFGS: 283 16:30:53 -64.484936 5.646934 BFGS: 284 16:30:53 -64.616649 3.563522 BFGS: 285 16:30:53 -64.310051 1.131991 BFGS: 286 16:30:53 -64.326310 1.659715 BFGS: 287 16:30:53 -64.616774 3.560707 BFGS: 288 16:30:53 -64.349622 2.334234 BFGS: 289 16:30:53 -64.376269 3.024024 BFGS: 290 16:30:53 -64.484936 5.646934 BFGS: 291 16:30:53 -64.616649 3.563522 BFGS: 292 16:30:53 -64.310051 1.131991 BFGS: 293 16:30:53 -64.326310 1.659715 BFGS: 294 16:30:54 -64.616774 3.560707 BFGS: 295 16:30:54 -64.349622 2.334234 BFGS: 296 16:30:54 -64.376269 3.024024 BFGS: 297 16:30:54 -64.484936 5.646934 BFGS: 298 16:30:54 -64.616649 3.563522 BFGS: 299 16:30:54 -64.310051 1.131991 BFGS: 300 16:30:54 -64.326310 1.659715 BFGS: 301 16:30:54 -64.616774 3.560707 BFGS: 302 16:30:54 -64.349622 2.334234 BFGS: 303 16:30:54 -64.376269 3.024024 BFGS: 304 16:30:54 -64.484936 5.646934 BFGS: 305 16:30:54 -64.616649 3.563522 BFGS: 306 16:30:54 -64.310051 1.131991 BFGS: 307 16:30:54 -64.326310 1.659715 BFGS: 308 16:30:54 -64.616774 3.560707 BFGS: 309 16:30:54 -64.349622 2.334234 BFGS: 310 16:30:54 -64.376269 3.024024 BFGS: 311 16:30:54 -64.484936 5.646934 BFGS: 312 16:30:54 -64.616649 3.563522 BFGS: 313 16:30:54 -64.310051 1.131991 BFGS: 314 16:30:54 -64.326310 1.659715 BFGS: 315 16:30:54 -64.616774 3.560707 BFGS: 316 16:30:54 -64.349622 2.334234 BFGS: 317 16:30:54 -64.376269 3.024024 BFGS: 318 16:30:54 -64.484936 5.646934 BFGS: 319 16:30:54 -64.616649 3.563522 BFGS: 320 16:30:54 -64.310051 1.131991 BFGS: 321 16:30:54 -64.326310 1.659715 BFGS: 322 16:30:54 -64.616774 3.560707 BFGS: 323 16:30:54 -64.349622 2.334234 BFGS: 324 16:30:54 -64.376269 3.024024 BFGS: 325 16:30:54 -64.484936 5.646934 BFGS: 326 16:30:55 -64.616649 3.563522 BFGS: 327 16:30:55 -64.310051 1.131991 BFGS: 328 16:30:55 -64.326310 1.659715 BFGS: 329 16:30:55 -64.616774 3.560707 BFGS: 330 16:30:55 -64.349622 2.334234 BFGS: 331 16:30:55 -64.376269 3.024024 BFGS: 332 16:30:55 -64.484936 5.646934 BFGS: 333 16:30:55 -64.616649 3.563522 BFGS: 334 16:30:55 -64.310051 1.131991 BFGS: 335 16:30:55 -64.326310 1.659715 BFGS: 336 16:30:55 -64.616774 3.560707 BFGS: 337 16:30:55 -64.349622 2.334234 BFGS: 338 16:30:55 -64.376269 3.024024 BFGS: 339 16:30:55 -64.484936 5.646934 BFGS: 340 16:30:55 -64.616649 3.563522 BFGS: 341 16:30:55 -64.310051 1.131991 BFGS: 342 16:30:55 -64.326310 1.659715 BFGS: 343 16:30:55 -64.616774 3.560707 BFGS: 344 16:30:55 -64.349622 2.334234 BFGS: 345 16:30:55 -64.376269 3.024024 BFGS: 346 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9809 16:35:56 -64.376269 3.024024 BFGS: 9810 16:35:56 -64.484936 5.646934 BFGS: 9811 16:35:56 -64.616649 3.563522 BFGS: 9812 16:35:56 -64.310051 1.131991 BFGS: 9813 16:35:56 -64.326310 1.659715 BFGS: 9814 16:35:56 -64.616774 3.560707 BFGS: 9815 16:35:56 -64.349622 2.334234 BFGS: 9816 16:35:56 -64.376269 3.024024 BFGS: 9817 16:35:56 -64.484936 5.646934 BFGS: 9818 16:35:56 -64.616649 3.563522 BFGS: 9819 16:35:56 -64.310051 1.131991 BFGS: 9820 16:35:56 -64.326310 1.659715 BFGS: 9821 16:35:56 -64.616774 3.560707 BFGS: 9822 16:35:56 -64.349622 2.334234 BFGS: 9823 16:35:56 -64.376269 3.024024 BFGS: 9824 16:35:56 -64.484936 5.646934 BFGS: 9825 16:35:56 -64.616649 3.563522 BFGS: 9826 16:35:56 -64.310051 1.131991 BFGS: 9827 16:35:56 -64.326310 1.659715 BFGS: 9828 16:35:56 -64.616774 3.560707 BFGS: 9829 16:35:56 -64.349622 2.334234 BFGS: 9830 16:35:56 -64.376269 3.024024 BFGS: 9831 16:35:56 -64.484936 5.646934 BFGS: 9832 16:35:56 -64.616649 3.563522 BFGS: 9833 16:35:56 -64.310051 1.131991 BFGS: 9834 16:35:56 -64.326310 1.659715 BFGS: 9835 16:35:56 -64.616774 3.560707 BFGS: 9836 16:35:57 -64.349622 2.334234 BFGS: 9837 16:35:57 -64.376269 3.024024 BFGS: 9838 16:35:57 -64.484936 5.646934 BFGS: 9839 16:35:57 -64.616649 3.563522 BFGS: 9840 16:35:57 -64.310051 1.131991 BFGS: 9841 16:35:57 -64.326310 1.659715 BFGS: 9842 16:35:57 -64.616774 3.560707 BFGS: 9843 16:35:57 -64.349622 2.334234 BFGS: 9844 16:35:57 -64.376269 3.024024 BFGS: 9845 16:35:57 -64.484936 5.646934 BFGS: 9846 16:35:57 -64.616649 3.563522 BFGS: 9847 16:35:57 -64.310051 1.131991 BFGS: 9848 16:35:57 -64.326310 1.659715 BFGS: 9849 16:35:57 -64.616774 3.560707 BFGS: 9850 16:35:57 -64.349622 2.334234 BFGS: 9851 16:35:57 -64.376269 3.024024 BFGS: 9852 16:35:57 -64.484936 5.646934 BFGS: 9853 16:35:57 -64.616649 3.563522 BFGS: 9854 16:35:57 -64.310051 1.131991 BFGS: 9855 16:35:57 -64.326310 1.659715 BFGS: 9856 16:35:57 -64.616774 3.560707 BFGS: 9857 16:35:57 -64.349622 2.334234 BFGS: 9858 16:35:57 -64.376269 3.024024 BFGS: 9859 16:35:57 -64.484936 5.646934 BFGS: 9860 16:35:57 -64.616649 3.563522 BFGS: 9861 16:35:57 -64.310051 1.131991 BFGS: 9862 16:35:57 -64.326310 1.659715 BFGS: 9863 16:35:57 -64.616774 3.560707 BFGS: 9864 16:35:57 -64.349622 2.334234 BFGS: 9865 16:35:57 -64.376269 3.024024 BFGS: 9866 16:35:57 -64.484936 5.646934 BFGS: 9867 16:35:57 -64.616649 3.563522 BFGS: 9868 16:35:58 -64.310051 1.131991 BFGS: 9869 16:35:58 -64.326310 1.659715 BFGS: 9870 16:35:58 -64.616774 3.560707 BFGS: 9871 16:35:58 -64.349622 2.334234 BFGS: 9872 16:35:58 -64.376269 3.024024 BFGS: 9873 16:35:58 -64.484936 5.646934 BFGS: 9874 16:35:58 -64.616649 3.563522 BFGS: 9875 16:35:58 -64.310051 1.131991 BFGS: 9876 16:35:58 -64.326310 1.659715 BFGS: 9877 16:35:58 -64.616774 3.560707 BFGS: 9878 16:35:58 -64.349622 2.334234 BFGS: 9879 16:35:58 -64.376269 3.024024 BFGS: 9880 16:35:58 -64.484936 5.646934 BFGS: 9881 16:35:58 -64.616649 3.563522 BFGS: 9882 16:35:58 -64.310051 1.131991 BFGS: 9883 16:35:58 -64.326310 1.659715 BFGS: 9884 16:35:58 -64.616774 3.560707 BFGS: 9885 16:35:58 -64.349622 2.334234 BFGS: 9886 16:35:58 -64.376269 3.024024 BFGS: 9887 16:35:58 -64.484936 5.646934 BFGS: 9888 16:35:58 -64.616649 3.563522 BFGS: 9889 16:35:58 -64.310051 1.131991 BFGS: 9890 16:35:58 -64.326310 1.659715 BFGS: 9891 16:35:58 -64.616774 3.560707 BFGS: 9892 16:35:58 -64.349622 2.334234 BFGS: 9893 16:35:58 -64.376269 3.024024 BFGS: 9894 16:35:58 -64.484936 5.646934 BFGS: 9895 16:35:58 -64.616649 3.563522 BFGS: 9896 16:35:58 -64.310051 1.131991 BFGS: 9897 16:35:58 -64.326310 1.659715 BFGS: 9898 16:35:58 -64.616774 3.560707 BFGS: 9899 16:35:58 -64.349622 2.334234 BFGS: 9900 16:35:59 -64.376269 3.024024 BFGS: 9901 16:35:59 -64.484936 5.646934 BFGS: 9902 16:35:59 -64.616649 3.563522 BFGS: 9903 16:35:59 -64.310051 1.131991 BFGS: 9904 16:35:59 -64.326310 1.659715 BFGS: 9905 16:35:59 -64.616774 3.560707 BFGS: 9906 16:35:59 -64.349622 2.334234 BFGS: 9907 16:35:59 -64.376269 3.024024 BFGS: 9908 16:35:59 -64.484936 5.646934 BFGS: 9909 16:35:59 -64.616649 3.563522 BFGS: 9910 16:35:59 -64.310051 1.131991 BFGS: 9911 16:35:59 -64.326310 1.659715 BFGS: 9912 16:35:59 -64.616774 3.560707 BFGS: 9913 16:35:59 -64.349622 2.334234 BFGS: 9914 16:35:59 -64.376269 3.024024 BFGS: 9915 16:35:59 -64.484936 5.646934 BFGS: 9916 16:35:59 -64.616649 3.563522 BFGS: 9917 16:35:59 -64.310051 1.131991 BFGS: 9918 16:35:59 -64.326310 1.659715 BFGS: 9919 16:35:59 -64.616774 3.560707 BFGS: 9920 16:35:59 -64.349622 2.334234 BFGS: 9921 16:35:59 -64.376269 3.024024 BFGS: 9922 16:35:59 -64.484936 5.646934 BFGS: 9923 16:35:59 -64.616649 3.563522 BFGS: 9924 16:35:59 -64.310051 1.131991 BFGS: 9925 16:35:59 -64.326310 1.659715 BFGS: 9926 16:35:59 -64.616774 3.560707 BFGS: 9927 16:35:59 -64.349622 2.334234 BFGS: 9928 16:35:59 -64.376269 3.024024 BFGS: 9929 16:35:59 -64.484936 5.646934 BFGS: 9930 16:35:59 -64.616649 3.563522 BFGS: 9931 16:35:59 -64.310051 1.131991 BFGS: 9932 16:36:00 -64.326310 1.659715 BFGS: 9933 16:36:00 -64.616774 3.560707 BFGS: 9934 16:36:00 -64.349622 2.334234 BFGS: 9935 16:36:00 -64.376269 3.024024 BFGS: 9936 16:36:00 -64.484936 5.646934 BFGS: 9937 16:36:00 -64.616649 3.563522 BFGS: 9938 16:36:00 -64.310051 1.131991 BFGS: 9939 16:36:00 -64.326310 1.659715 BFGS: 9940 16:36:00 -64.616774 3.560707 BFGS: 9941 16:36:00 -64.349622 2.334234 BFGS: 9942 16:36:00 -64.376269 3.024024 BFGS: 9943 16:36:00 -64.484936 5.646934 BFGS: 9944 16:36:00 -64.616649 3.563522 BFGS: 9945 16:36:00 -64.310051 1.131991 BFGS: 9946 16:36:00 -64.326310 1.659715 BFGS: 9947 16:36:00 -64.616774 3.560707 BFGS: 9948 16:36:00 -64.349622 2.334234 BFGS: 9949 16:36:00 -64.376269 3.024024 BFGS: 9950 16:36:00 -64.484936 5.646934 BFGS: 9951 16:36:00 -64.616649 3.563522 BFGS: 9952 16:36:00 -64.310051 1.131991 BFGS: 9953 16:36:00 -64.326310 1.659715 BFGS: 9954 16:36:00 -64.616774 3.560707 BFGS: 9955 16:36:00 -64.349622 2.334234 BFGS: 9956 16:36:00 -64.376269 3.024024 BFGS: 9957 16:36:00 -64.484936 5.646934 BFGS: 9958 16:36:00 -64.616649 3.563522 BFGS: 9959 16:36:00 -64.310051 1.131991 BFGS: 9960 16:36:00 -64.326310 1.659715 BFGS: 9961 16:36:00 -64.616774 3.560707 BFGS: 9962 16:36:00 -64.349622 2.334234 BFGS: 9963 16:36:00 -64.376269 3.024024 BFGS: 9964 16:36:00 -64.484936 5.646934 BFGS: 9965 16:36:01 -64.616649 3.563522 BFGS: 9966 16:36:01 -64.310051 1.131991 BFGS: 9967 16:36:01 -64.326310 1.659715 BFGS: 9968 16:36:01 -64.616774 3.560707 BFGS: 9969 16:36:01 -64.349622 2.334234 BFGS: 9970 16:36:01 -64.376269 3.024024 BFGS: 9971 16:36:01 -64.484936 5.646934 BFGS: 9972 16:36:01 -64.616649 3.563522 BFGS: 9973 16:36:01 -64.310051 1.131991 BFGS: 9974 16:36:01 -64.326310 1.659715 BFGS: 9975 16:36:01 -64.616774 3.560707 BFGS: 9976 16:36:01 -64.349622 2.334234 BFGS: 9977 16:36:01 -64.376269 3.024024 BFGS: 9978 16:36:01 -64.484936 5.646934 BFGS: 9979 16:36:01 -64.616649 3.563522 BFGS: 9980 16:36:01 -64.310051 1.131991 BFGS: 9981 16:36:01 -64.326310 1.659715 BFGS: 9982 16:36:01 -64.616774 3.560707 BFGS: 9983 16:36:01 -64.349622 2.334234 BFGS: 9984 16:36:01 -64.376269 3.024024 BFGS: 9985 16:36:01 -64.484936 5.646934 BFGS: 9986 16:36:01 -64.616649 3.563522 BFGS: 9987 16:36:01 -64.310051 1.131991 BFGS: 9988 16:36:01 -64.326310 1.659715 BFGS: 9989 16:36:01 -64.616774 3.560707 BFGS: 9990 16:36:01 -64.349622 2.334234 BFGS: 9991 16:36:01 -64.376269 3.024024 BFGS: 9992 16:36:01 -64.484936 5.646934 BFGS: 9993 16:36:01 -64.616649 3.563522 BFGS: 9994 16:36:01 -64.310051 1.131991 BFGS: 9995 16:36:01 -64.326310 1.659715 BFGS: 9996 16:36:01 -64.616774 3.560707 BFGS: 9997 16:36:02 -64.349622 2.334234 BFGS: 9998 16:36:02 -64.376269 3.024024 BFGS: 9999 16:36:02 -64.484936 5.646934 BFGS: 10000 16:36:02 -64.616649 3.563522 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 8.812045358503653e-28 eV/Angstrom Maximum stress component: 0.39391643377744057 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.125 0.125 0.125] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.875 0.375 0.125] [0.625 0.625 0.625] [0.375 0.125 0.875] [0.125 0.875 0.375]] cellpar = Cell([[4.188972970479576, -1.1762494048607258e-31, -6.354618046641846e-32], [3.691500138736545e-31, 4.188972970479576, 5.546485878527351e-18], [2.8846394205932837e-32, 5.546485878527515e-18, 4.188972970479576]]) forces = [[-7.04963629e-29 -4.66709960e-47 -3.52481814e-29] [-1.76240907e-28 -8.81204536e-28 -1.16677490e-45] [-7.22587719e-28 2.64361361e-29 -1.05744544e-28] [ 2.81985451e-28 -2.11489089e-28 -3.34857724e-28] [ 2.64361361e-28 -1.05744544e-28 7.04963629e-29] [-2.11489089e-28 5.28722722e-29 7.04963629e-29] [-5.45245307e-28 1.16759601e-28 5.68376926e-28] [ 2.11489089e-28 5.63970903e-28 -7.04963629e-29]] stress = [ 3.93916434e-01 3.93916434e-01 3.93916434e-01 -2.21631936e-17 -1.12389393e-32 -3.78879578e-48] energy per atom = -7.902334980605341 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0