element(s): ['N', 'O'] AFLOW prototype label: AB_mP8_14_e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7939', '0.58596682', '0.97222508', '126.6975', '0.23828438', '0.12511969', '0.20101465', '0.16010558', '0.89661593', '0.24269826'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'O'] representative atom coordinates = [[0.76171562 0.12511969 0.03726973] [0.83989442 0.89661593 0.91740732]] spacegroup = 14 cell = [[6.0126, 0, 0], [0, 3.981, 0], [2.7960640567941, 0, 5.9842036086938]] ========================================= Step Time Energy fmax BFGS: 0 12:01:13 -25.830205 9.216380 BFGS: 1 12:01:13 -26.951681 5.583830 BFGS: 2 12:01:13 -27.174818 2.474852 BFGS: 3 12:01:13 -27.270702 1.180724 BFGS: 4 12:01:13 -27.291172 1.556949 BFGS: 5 12:01:13 -27.321911 0.782326 BFGS: 6 12:01:13 -27.417896 0.462355 BFGS: 7 12:01:13 -27.497620 0.702530 BFGS: 8 12:01:13 -27.605097 4.947376 BFGS: 9 12:01:13 -25.893865 1.036169 BFGS: 10 12:01:13 -26.231535 11.982266 BFGS: 11 12:01:13 -27.346739 19.083396 BFGS: 12 12:01:13 -27.768495 10.649207 BFGS: 13 12:01:13 -28.859638 9.484641 BFGS: 14 12:01:13 -26.300441 3.564168 BFGS: 15 12:01:13 -26.148469 2.986233 BFGS: 16 12:01:13 -26.382437 1.539231 BFGS: 17 12:01:13 -26.353432 2.728872 BFGS: 18 12:01:13 -26.422443 0.459123 BFGS: 19 12:01:13 -26.426015 0.182758 BFGS: 20 12:01:13 -26.428501 0.203601 BFGS: 21 12:01:13 -26.433382 0.414027 BFGS: 22 12:01:13 -26.459096 0.563066 BFGS: 23 12:01:13 -26.479202 0.547847 BFGS: 24 12:01:13 -26.481075 0.091697 BFGS: 25 12:01:13 -26.482102 0.163168 BFGS: 26 12:01:13 -26.482894 0.225413 BFGS: 27 12:01:13 -26.483901 0.222098 BFGS: 28 12:01:13 -26.485653 0.119536 BFGS: 29 12:01:13 -26.486791 0.124209 BFGS: 30 12:01:13 -26.487579 0.168233 BFGS: 31 12:01:14 -26.488894 0.175499 BFGS: 32 12:01:14 -26.491217 0.167895 BFGS: 33 12:01:14 -26.495043 0.174120 BFGS: 34 12:01:14 -26.498864 0.368740 BFGS: 35 12:01:14 -26.499471 0.120109 BFGS: 36 12:01:14 -26.502963 0.247912 BFGS: 37 12:01:14 -26.504608 0.294090 BFGS: 38 12:01:14 -26.505661 0.290273 BFGS: 39 12:01:14 -26.509314 0.038765 BFGS: 40 12:01:14 -26.509418 0.050326 BFGS: 41 12:01:14 -26.509618 0.038049 BFGS: 42 12:01:14 -26.510100 0.037439 BFGS: 43 12:01:14 -26.510375 0.040516 BFGS: 44 12:01:14 -26.510826 0.040180 BFGS: 45 12:01:14 -26.511493 0.043174 BFGS: 46 12:01:14 -26.512689 0.056736 BFGS: 47 12:01:14 -26.514241 0.078984 BFGS: 48 12:01:14 -26.516057 0.110973 BFGS: 49 12:01:14 -26.518005 0.137988 BFGS: 50 12:01:14 -26.519579 0.123223 BFGS: 51 12:01:14 -26.521727 0.205443 BFGS: 52 12:01:14 -26.523619 0.216980 BFGS: 53 12:01:14 -26.525840 0.234379 BFGS: 54 12:01:14 -26.528500 0.208448 BFGS: 55 12:01:14 -26.532089 0.048289 BFGS: 56 12:01:14 -26.533939 0.146184 BFGS: 57 12:01:14 -26.535277 0.094097 BFGS: 58 12:01:14 -26.536241 0.067833 BFGS: 59 12:01:14 -26.537819 0.086813 BFGS: 60 12:01:14 -26.536594 0.040396 BFGS: 61 12:01:14 -26.539121 0.024725 BFGS: 62 12:01:14 -26.536778 0.057383 BFGS: 63 12:01:14 -26.536874 0.028694 BFGS: 64 12:01:14 -26.538366 0.072939 BFGS: 65 12:01:14 -26.539050 0.031477 BFGS: 66 12:01:14 -26.536308 0.067930 BFGS: 67 12:01:14 -26.536702 0.029834 BFGS: 68 12:01:14 -26.535879 0.114200 BFGS: 69 12:01:14 -26.539164 0.036473 BFGS: 70 12:01:14 -26.536250 0.059286 BFGS: 71 12:01:14 -26.536667 0.028436 BFGS: 72 12:01:14 -26.536126 0.100477 BFGS: 73 12:01:14 -26.539331 0.032889 BFGS: 74 12:01:14 -26.536453 0.041748 BFGS: 75 12:01:14 -26.536790 0.023909 BFGS: 76 12:01:14 -26.535984 0.105912 BFGS: 77 12:01:14 -26.539318 0.039105 BFGS: 78 12:01:14 -26.536367 0.050014 BFGS: 79 12:01:14 -26.536761 0.026387 BFGS: 80 12:01:14 -26.536369 0.101174 BFGS: 81 12:01:14 -26.539427 0.033601 BFGS: 82 12:01:15 -26.536542 0.040187 BFGS: 83 12:01:15 -26.536882 0.023871 BFGS: 84 12:01:15 -26.536143 0.103534 BFGS: 85 12:01:15 -26.539381 0.039726 BFGS: 86 12:01:15 -26.536407 0.050593 BFGS: 87 12:01:15 -26.536820 0.026564 BFGS: 88 12:01:15 -26.536470 0.099685 BFGS: 89 12:01:15 -26.539510 0.033240 BFGS: 90 12:01:15 -26.536625 0.038030 BFGS: 91 12:01:15 -26.536967 0.023406 BFGS: 92 12:01:15 -26.535927 0.101377 BFGS: 93 12:01:15 -26.539432 0.041799 BFGS: 94 12:01:15 -26.536461 0.049840 BFGS: 95 12:01:15 -26.536887 0.024899 BFGS: 96 12:01:15 -26.537897 0.124398 BFGS: 97 12:01:15 -26.536949 0.077137 BFGS: 98 12:01:15 -26.539482 0.044000 BFGS: 99 12:01:15 -26.537052 0.037301 BFGS: 100 12:01:15 -26.537253 0.042114 BFGS: 101 12:01:15 -26.533754 0.094575 BFGS: 102 12:01:15 -26.539102 0.063667 BFGS: 103 12:01:15 -26.536591 0.023202 BFGS: 104 12:01:15 -26.537103 0.037167 BFGS: 105 12:01:15 -26.533389 0.095953 BFGS: 106 12:01:15 -26.539047 0.116426 BFGS: 107 12:01:15 -26.533795 0.292125 BFGS: 108 12:01:15 -26.536622 0.031081 BFGS: 109 12:01:15 -26.539284 0.084672 BFGS: 110 12:01:15 -26.537137 0.046272 BFGS: 111 12:01:15 -26.537458 0.052941 BFGS: 112 12:01:15 -26.532669 0.081239 BFGS: 113 12:01:15 -26.539093 0.066202 BFGS: 114 12:01:16 -26.536825 0.022058 BFGS: 115 12:01:16 -26.537374 0.041435 BFGS: 116 12:01:16 -26.532836 0.073627 BFGS: 117 12:01:16 -26.539270 0.065303 BFGS: 118 12:01:16 -26.536831 0.025114 BFGS: 119 12:01:16 -26.537398 0.043077 BFGS: 120 12:01:16 -26.533760 0.156201 BFGS: 121 12:01:16 -26.539335 0.072880 BFGS: 122 12:01:16 -26.536787 0.028066 BFGS: 123 12:01:16 -26.537401 0.038050 BFGS: 124 12:01:16 -26.534060 0.157033 BFGS: 125 12:01:16 -26.539424 0.071351 BFGS: 126 12:01:16 -26.536826 0.030658 BFGS: 127 12:01:16 -26.537450 0.035772 BFGS: 128 12:01:16 -26.534178 0.161328 BFGS: 129 12:01:16 -26.539469 0.070793 BFGS: 130 12:01:16 -26.536874 0.033447 BFGS: 131 12:01:16 -26.537514 0.034110 BFGS: 132 12:01:16 -26.534208 0.165993 BFGS: 133 12:01:16 -26.539503 0.070723 BFGS: 134 12:01:17 -26.536926 0.036534 BFGS: 135 12:01:17 -26.537585 0.032657 BFGS: 136 12:01:17 -26.534201 0.171066 BFGS: 137 12:01:17 -26.539533 0.070833 BFGS: 138 12:01:17 -26.536981 0.039948 BFGS: 139 12:01:17 -26.537659 0.031293 BFGS: 140 12:01:17 -26.534174 0.176627 BFGS: 141 12:01:17 -26.539561 0.071034 BFGS: 142 12:01:17 -26.537038 0.043698 BFGS: 143 12:01:17 -26.537737 0.029991 BFGS: 144 12:01:17 -26.534138 0.182728 BFGS: 145 12:01:17 -26.539587 0.071297 BFGS: 146 12:01:17 -26.537096 0.047781 BFGS: 147 12:01:17 -26.537818 0.028753 BFGS: 148 12:01:17 -26.534094 0.189396 BFGS: 149 12:01:17 -26.539613 0.071610 BFGS: 150 12:01:17 -26.537156 0.052187 BFGS: 151 12:01:17 -26.537903 0.027598 BFGS: 152 12:01:17 -26.534045 0.196648 BFGS: 153 12:01:17 -26.539637 0.071970 BFGS: 154 12:01:17 -26.537218 0.056904 BFGS: 155 12:01:17 -26.537990 0.026550 BFGS: 156 12:01:17 -26.533992 0.205092 BFGS: 157 12:01:17 -26.539657 0.072786 BFGS: 158 12:01:17 -26.537271 0.062124 BFGS: 159 12:01:17 -26.540323 0.021634 BFGS: 160 12:01:18 -26.538035 0.023982 BFGS: 161 12:01:18 -26.538149 0.024739 BFGS: 162 12:01:18 -26.541213 0.051156 BFGS: 163 12:01:18 -26.541363 0.046719 BFGS: 164 12:01:18 -26.541894 0.066739 BFGS: 165 12:01:18 -26.542154 0.087467 BFGS: 166 12:01:18 -26.539589 0.121521 BFGS: 167 12:01:18 -26.542496 0.094240 BFGS: 168 12:01:18 -26.540179 0.090669 BFGS: 169 12:01:18 -26.542519 0.093681 BFGS: 170 12:01:18 -26.542530 0.092962 BFGS: 171 12:01:18 -26.540184 0.085798 BFGS: 172 12:01:18 -26.540273 0.084027 BFGS: 173 12:01:18 -26.535681 0.138948 BFGS: 174 12:01:18 -26.541783 0.062328 BFGS: 175 12:01:18 -26.539433 0.095183 BFGS: 176 12:01:18 -26.542547 0.072868 BFGS: 177 12:01:18 -26.540113 0.070626 BFGS: 178 12:01:18 -26.540273 0.068961 BFGS: 179 12:01:18 -26.535504 0.151402 BFGS: 180 12:01:18 -26.541819 0.053608 BFGS: 181 12:01:18 -26.539545 0.081685 BFGS: 182 12:01:18 -26.542534 0.063592 BFGS: 183 12:01:18 -26.540152 0.061300 BFGS: 184 12:01:18 -26.542571 0.064812 BFGS: 185 12:01:18 -26.540304 0.060246 BFGS: 186 12:01:18 -26.542583 0.065962 BFGS: 187 12:01:18 -26.542595 0.066847 BFGS: 188 12:01:18 -26.542996 0.123615 BFGS: 189 12:01:18 -26.543057 0.107081 BFGS: 190 12:01:18 -26.543199 0.073274 BFGS: 191 12:01:18 -26.541114 0.034600 BFGS: 192 12:01:18 -26.541334 0.033727 BFGS: 193 12:01:18 -26.541868 0.049391 BFGS: 194 12:01:18 -26.542036 0.031150 BFGS: 195 12:01:18 -26.542059 0.040669 BFGS: 196 12:01:18 -26.542110 0.037354 BFGS: 197 12:01:18 -26.544429 0.027748 BFGS: 198 12:01:18 -26.542232 0.034507 BFGS: 199 12:01:18 -26.544522 0.021561 BFGS: 200 12:01:18 -26.542270 0.038176 BFGS: 201 12:01:18 -26.544530 0.027235 BFGS: 202 12:01:18 -26.542281 0.038137 BFGS: 203 12:01:18 -26.544533 0.025368 BFGS: 204 12:01:18 -26.544534 0.024618 BFGS: 205 12:01:18 -26.542284 0.040096 BFGS: 206 12:01:18 -26.542288 0.037634 BFGS: 207 12:01:18 -26.542326 0.026321 BFGS: 208 12:01:18 -26.544609 0.037326 BFGS: 209 12:01:19 -26.544690 0.038135 BFGS: 210 12:01:19 -26.545144 0.018629 BFGS: 211 12:01:19 -26.543185 0.050434 BFGS: 212 12:01:19 -26.543406 0.029348 BFGS: 213 12:01:19 -26.545683 0.047410 BFGS: 214 12:01:19 -26.545717 0.038103 BFGS: 215 12:01:19 -26.545734 0.030116 BFGS: 216 12:01:19 -26.543501 0.046083 BFGS: 217 12:01:19 -26.543544 0.037401 BFGS: 218 12:01:19 -26.545743 0.073080 BFGS: 219 12:01:19 -26.545806 0.047331 BFGS: 220 12:01:19 -26.545862 0.031365 BFGS: 221 12:01:19 -26.543590 0.044131 BFGS: 222 12:01:19 -26.543671 0.032788 BFGS: 223 12:01:19 -26.545999 0.068925 BFGS: 224 12:01:19 -26.546072 0.055922 BFGS: 225 12:01:19 -26.543985 0.068159 BFGS: 226 12:01:19 -26.544201 0.034307 BFGS: 227 12:01:19 -26.544714 0.091578 BFGS: 228 12:01:19 -26.545159 0.075375 BFGS: 229 12:01:19 -26.545356 0.045708 BFGS: 230 12:01:19 -26.545553 0.079672 BFGS: 231 12:01:19 -26.545742 0.077140 BFGS: 232 12:01:19 -26.546022 0.059173 BFGS: 233 12:01:19 -26.548327 0.037397 BFGS: 234 12:01:19 -26.548433 0.037033 BFGS: 235 12:01:19 -26.546135 0.036850 BFGS: 236 12:01:19 -26.546189 0.041141 BFGS: 237 12:01:19 -26.548227 0.084707 BFGS: 238 12:01:19 -26.548432 0.053224 BFGS: 239 12:01:19 -26.546033 0.044181 BFGS: 240 12:01:19 -26.546176 0.048341 BFGS: 241 12:01:19 -26.547864 0.117664 BFGS: 242 12:01:19 -26.548390 0.061555 BFGS: 243 12:01:19 -26.545861 0.043538 BFGS: 244 12:01:19 -26.546127 0.046833 BFGS: 245 12:01:19 -26.547602 0.129786 BFGS: 246 12:01:19 -26.548381 0.061428 BFGS: 247 12:01:19 -26.545677 0.042871 BFGS: 248 12:01:19 -26.546057 0.044731 BFGS: 249 12:01:19 -26.547564 0.124302 BFGS: 250 12:01:19 -26.548415 0.058348 BFGS: 251 12:01:19 -26.545540 0.042994 BFGS: 252 12:01:19 -26.545988 0.043772 BFGS: 253 12:01:19 -26.547548 0.118754 BFGS: 254 12:01:19 -26.548457 0.055073 BFGS: 255 12:01:19 -26.545505 0.043509 BFGS: 256 12:01:19 -26.545957 0.044326 BFGS: 257 12:01:19 -26.547472 0.116414 BFGS: 258 12:01:19 -26.548471 0.054193 BFGS: 259 12:01:19 -26.545451 0.044566 BFGS: 260 12:01:19 -26.545925 0.044665 BFGS: 261 12:01:19 -26.547413 0.113056 BFGS: 262 12:01:19 -26.548488 0.052615 BFGS: 263 12:01:19 -26.545449 0.045544 BFGS: 264 12:01:19 -26.545918 0.045455 BFGS: 265 12:01:19 -26.547316 0.111030 BFGS: 266 12:01:19 -26.548487 0.053147 BFGS: 267 12:01:19 -26.545329 0.047172 BFGS: 268 12:01:20 -26.545861 0.045187 BFGS: 269 12:01:20 -26.547343 0.104609 BFGS: 270 12:01:20 -26.546265 0.050432 BFGS: 271 12:01:20 -26.548223 0.066505 BFGS: 272 12:01:20 -26.548427 0.058050 BFGS: 273 12:01:20 -26.545423 0.051895 BFGS: 274 12:01:20 -26.545894 0.047442 BFGS: 275 12:01:20 -26.547341 0.094604 BFGS: 276 12:01:20 -26.548521 0.048384 BFGS: 277 12:01:20 -26.545481 0.050784 BFGS: 278 12:01:20 -26.545929 0.047775 BFGS: 279 12:01:20 -26.547240 0.093832 BFGS: 280 12:01:20 -26.548492 0.052257 BFGS: 281 12:01:20 -26.545115 0.055142 BFGS: 282 12:01:20 -26.545755 0.046641 BFGS: 283 12:01:20 -26.547557 0.082006 BFGS: 284 12:01:20 -26.546187 0.048346 BFGS: 285 12:01:20 -26.548358 0.058088 BFGS: 286 12:01:20 -26.546291 0.050089 BFGS: 287 12:01:20 -26.548480 0.054463 BFGS: 288 12:01:20 -26.548521 0.051965 BFGS: 289 12:01:20 -26.546021 0.052686 BFGS: 290 12:01:20 -26.546164 0.051461 BFGS: 291 12:01:20 -26.546953 0.087758 BFGS: 292 12:01:20 -26.548286 0.058340 BFGS: 293 12:01:20 -26.545382 0.063679 BFGS: 294 12:01:20 -26.545903 0.050671 BFGS: 295 12:01:20 -26.547476 0.071288 BFGS: 296 12:01:20 -26.546284 0.048437 BFGS: 297 12:01:20 -26.548286 0.055924 BFGS: 298 12:01:20 -26.548488 0.051779 BFGS: 299 12:01:20 -26.545530 0.060241 BFGS: 300 12:01:20 -26.545941 0.051255 BFGS: 301 12:01:20 -26.547431 0.069716 BFGS: 302 12:01:20 -26.546315 0.048503 BFGS: 303 12:01:20 -26.548258 0.055582 BFGS: 304 12:01:21 -26.548468 0.052244 BFGS: 305 12:01:21 -26.545389 0.064659 BFGS: 306 12:01:21 -26.545884 0.052065 BFGS: 307 12:01:21 -26.547563 0.064618 BFGS: 308 12:01:21 -26.546267 0.048159 BFGS: 309 12:01:21 -26.548351 0.053023 BFGS: 310 12:01:21 -26.548546 0.048389 BFGS: 311 12:01:21 -26.545783 0.056076 BFGS: 312 12:01:21 -26.546060 0.051122 BFGS: 313 12:01:21 -26.547230 0.068479 BFGS: 314 12:01:21 -26.548480 0.050814 BFGS: 315 12:01:21 -26.545274 0.067445 BFGS: 316 12:01:21 -26.545832 0.052492 BFGS: 317 12:01:21 -26.547660 0.059992 BFGS: 318 12:01:21 -26.546229 0.047841 BFGS: 319 12:01:21 -26.548433 0.050486 BFGS: 320 12:01:21 -26.546324 0.047973 BFGS: 321 12:01:21 -26.548552 0.048417 BFGS: 322 12:01:21 -26.548589 0.044665 BFGS: 323 12:01:21 -26.546218 0.051064 BFGS: 324 12:01:22 -26.546282 0.050181 BFGS: 325 12:01:22 -26.546821 0.068648 BFGS: 326 12:01:22 -26.548227 0.053596 BFGS: 327 12:01:22 -26.545516 0.067564 BFGS: 328 12:01:22 -26.545986 0.053607 BFGS: 329 12:01:22 -26.547453 0.057654 BFGS: 330 12:01:22 -26.546348 0.048037 BFGS: 331 12:01:22 -26.548305 0.051527 BFGS: 332 12:01:22 -26.548520 0.049636 BFGS: 333 12:01:22 -26.545473 0.067252 BFGS: 334 12:01:22 -26.545928 0.054216 BFGS: 335 12:01:22 -26.547596 0.055801 BFGS: 336 12:01:22 -26.546297 0.048106 BFGS: 337 12:01:22 -26.548409 0.049885 BFGS: 338 12:01:22 -26.548605 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0.088584 BFGS: 9727 12:06:00 -26.581999 0.056076 BFGS: 9728 12:06:00 -26.578022 0.051504 BFGS: 9729 12:06:00 -26.579236 0.047771 BFGS: 9730 12:06:00 -26.580072 0.077566 BFGS: 9731 12:06:00 -26.580223 0.046234 BFGS: 9732 12:06:00 -26.582025 0.055621 BFGS: 9733 12:06:00 -26.582470 0.043841 BFGS: 9734 12:06:00 -26.579032 0.048294 BFGS: 9735 12:06:00 -26.579734 0.046857 BFGS: 9736 12:06:00 -26.579110 0.084943 BFGS: 9737 12:06:00 -26.582289 0.050030 BFGS: 9738 12:06:00 -26.577885 0.052046 BFGS: 9739 12:06:00 -26.579136 0.048006 BFGS: 9740 12:06:00 -26.580255 0.076041 BFGS: 9741 12:06:00 -26.580137 0.046316 BFGS: 9742 12:06:00 -26.582132 0.053602 BFGS: 9743 12:06:00 -26.582549 0.038674 BFGS: 9744 12:06:00 -26.579401 0.047485 BFGS: 9745 12:06:00 -26.579918 0.046606 BFGS: 9746 12:06:00 -26.578732 0.087545 BFGS: 9747 12:06:00 -26.582087 0.054487 BFGS: 9748 12:06:00 -26.577956 0.051769 BFGS: 9749 12:06:00 -26.579190 0.047881 BFGS: 9750 12:06:00 -26.580158 0.076854 BFGS: 9751 12:06:00 -26.580183 0.046273 BFGS: 9752 12:06:00 -26.582076 0.054695 BFGS: 9753 12:06:00 -26.582509 0.041786 BFGS: 9754 12:06:00 -26.579188 0.047934 BFGS: 9755 12:06:00 -26.579812 0.046749 BFGS: 9756 12:06:00 -26.578953 0.086050 BFGS: 9757 12:06:00 -26.582207 0.052021 BFGS: 9758 12:06:00 -26.577860 0.052158 BFGS: 9759 12:06:00 -26.579127 0.048032 BFGS: 9760 12:06:00 -26.580273 0.075893 BFGS: 9761 12:06:00 -26.580129 0.046327 BFGS: 9762 12:06:01 -26.582143 0.053397 BFGS: 9763 12:06:01 -26.582556 0.037962 BFGS: 9764 12:06:01 -26.579446 0.047403 BFGS: 9765 12:06:01 -26.579941 0.046580 BFGS: 9766 12:06:01 -26.578686 0.087850 BFGS: 9767 12:06:01 -26.582062 0.054963 BFGS: 9768 12:06:01 -26.577976 0.051691 BFGS: 9769 12:06:01 -26.579205 0.047851 BFGS: 9770 12:06:01 -26.580134 0.077059 BFGS: 9771 12:06:01 -26.580196 0.046263 BFGS: 9772 12:06:01 -26.582062 0.054966 BFGS: 9773 12:06:01 -26.582499 0.042434 BFGS: 9774 12:06:01 -26.579141 0.048044 BFGS: 9775 12:06:01 -26.579789 0.046783 BFGS: 9776 12:06:01 -26.579003 0.085710 BFGS: 9777 12:06:01 -26.582234 0.051422 BFGS: 9778 12:06:01 -26.577840 0.052247 BFGS: 9779 12:06:01 -26.579115 0.048065 BFGS: 9780 12:06:01 -26.580298 0.075687 BFGS: 9781 12:06:01 -26.580119 0.046338 BFGS: 9782 12:06:01 -26.582157 0.053113 BFGS: 9783 12:06:01 -26.582566 0.036839 BFGS: 9784 12:06:01 -26.579513 0.047280 BFGS: 9785 12:06:01 -26.579976 0.046540 BFGS: 9786 12:06:01 -26.578617 0.088316 BFGS: 9787 12:06:01 -26.582024 0.055670 BFGS: 9788 12:06:01 -26.578007 0.051574 BFGS: 9789 12:06:01 -26.579227 0.047803 BFGS: 9790 12:06:01 -26.580097 0.077377 BFGS: 9791 12:06:01 -26.580215 0.046246 BFGS: 9792 12:06:01 -26.582040 0.055380 BFGS: 9793 12:06:01 -26.582482 0.043351 BFGS: 9794 12:06:01 -26.579072 0.048208 BFGS: 9795 12:06:01 -26.579755 0.046833 BFGS: 9796 12:06:01 -26.579075 0.085213 BFGS: 9797 12:06:01 -26.582272 0.050524 BFGS: 9798 12:06:01 -26.577860 0.052166 BFGS: 9799 12:06:01 -26.579125 0.048044 BFGS: 9800 12:06:01 -26.580283 0.075819 BFGS: 9801 12:06:01 -26.580127 0.046330 BFGS: 9802 12:06:01 -26.582149 0.053296 BFGS: 9803 12:06:01 -26.582561 0.037594 BFGS: 9804 12:06:01 -26.579470 0.047362 BFGS: 9805 12:06:01 -26.579954 0.046566 BFGS: 9806 12:06:01 -26.578665 0.088007 BFGS: 9807 12:06:01 -26.582051 0.055198 BFGS: 9808 12:06:01 -26.577988 0.051653 BFGS: 9809 12:06:01 -26.579213 0.047835 BFGS: 9810 12:06:01 -26.580123 0.077165 BFGS: 9811 12:06:01 -26.580204 0.046257 BFGS: 9812 12:06:01 -26.582056 0.055103 BFGS: 9813 12:06:01 -26.582495 0.042751 BFGS: 9814 12:06:01 -26.579118 0.048101 BFGS: 9815 12:06:01 -26.579779 0.046801 BFGS: 9816 12:06:02 -26.579030 0.085542 BFGS: 9817 12:06:02 -26.582248 0.051114 BFGS: 9818 12:06:02 -26.577831 0.052294 BFGS: 9819 12:06:02 -26.579110 0.048083 BFGS: 9820 12:06:02 -26.580311 0.075587 BFGS: 9821 12:06:02 -26.580115 0.046344 BFGS: 9822 12:06:02 -26.582165 0.052972 BFGS: 9823 12:06:02 -26.582572 0.036229 BFGS: 9824 12:06:02 -26.579549 0.047220 BFGS: 9825 12:06:02 -26.579995 0.046520 BFGS: 9826 12:06:02 -26.578582 0.088559 BFGS: 9827 12:06:02 -26.582006 0.056025 BFGS: 9828 12:06:02 -26.578025 0.051517 BFGS: 9829 12:06:02 -26.579239 0.047780 BFGS: 9830 12:06:02 -26.580078 0.077545 BFGS: 9831 12:06:02 -26.580227 0.046237 BFGS: 9832 12:06:02 -26.582030 0.055594 BFGS: 9833 12:06:02 -26.582475 0.043801 BFGS: 9834 12:06:02 -26.579039 0.048295 BFGS: 9835 12:06:02 -26.579740 0.046860 BFGS: 9836 12:06:02 -26.579112 0.084959 BFGS: 9837 12:06:02 -26.582292 0.050050 BFGS: 9838 12:06:02 -26.577888 0.052059 BFGS: 9839 12:06:02 -26.579140 0.048014 BFGS: 9840 12:06:02 -26.580261 0.076025 BFGS: 9841 12:06:02 -26.580141 0.046319 BFGS: 9842 12:06:02 -26.582137 0.053580 BFGS: 9843 12:06:02 -26.582553 0.038641 BFGS: 9844 12:06:02 -26.579407 0.047489 BFGS: 9845 12:06:02 -26.579923 0.046609 BFGS: 9846 12:06:02 -26.578735 0.087555 BFGS: 9847 12:06:02 -26.582090 0.054490 BFGS: 9848 12:06:02 -26.577961 0.051772 BFGS: 9849 12:06:02 -26.579195 0.047886 BFGS: 9850 12:06:02 -26.580162 0.076858 BFGS: 9851 12:06:02 -26.580188 0.046275 BFGS: 9852 12:06:02 -26.582080 0.054699 BFGS: 9853 12:06:02 -26.582512 0.041820 BFGS: 9854 12:06:02 -26.579189 0.047948 BFGS: 9855 12:06:02 -26.579815 0.046755 BFGS: 9856 12:06:02 -26.578962 0.086025 BFGS: 9857 12:06:02 -26.582213 0.051969 BFGS: 9858 12:06:02 -26.577863 0.052169 BFGS: 9859 12:06:02 -26.579131 0.048040 BFGS: 9860 12:06:02 -26.580279 0.075875 BFGS: 9861 12:06:02 -26.580133 0.046330 BFGS: 9862 12:06:02 -26.582147 0.053374 BFGS: 9863 12:06:02 -26.582561 0.037921 BFGS: 9864 12:06:02 -26.579452 0.047405 BFGS: 9865 12:06:02 -26.579947 0.046582 BFGS: 9866 12:06:02 -26.578689 0.087862 BFGS: 9867 12:06:02 -26.582066 0.054971 BFGS: 9868 12:06:02 -26.577982 0.051693 BFGS: 9869 12:06:02 -26.579210 0.047855 BFGS: 9870 12:06:02 -26.580138 0.077064 BFGS: 9871 12:06:02 -26.580201 0.046265 BFGS: 9872 12:06:03 -26.582066 0.054973 BFGS: 9873 12:06:03 -26.582502 0.042470 BFGS: 9874 12:06:03 -26.579141 0.048059 BFGS: 9875 12:06:03 -26.579792 0.046790 BFGS: 9876 12:06:03 -26.579012 0.085682 BFGS: 9877 12:06:03 -26.582240 0.051366 BFGS: 9878 12:06:03 -26.577842 0.052258 BFGS: 9879 12:06:03 -26.579119 0.048073 BFGS: 9880 12:06:03 -26.580304 0.075667 BFGS: 9881 12:06:03 -26.580123 0.046342 BFGS: 9882 12:06:03 -26.582162 0.053088 BFGS: 9883 12:06:03 -26.582571 0.036790 BFGS: 9884 12:06:03 -26.579520 0.047281 BFGS: 9885 12:06:03 -26.579981 0.046542 BFGS: 9886 12:06:03 -26.578620 0.088329 BFGS: 9887 12:06:03 -26.582027 0.055681 BFGS: 9888 12:06:03 -26.578013 0.051575 BFGS: 9889 12:06:03 -26.579232 0.047806 BFGS: 9890 12:06:03 -26.580100 0.077384 BFGS: 9891 12:06:03 -26.580221 0.046248 BFGS: 9892 12:06:03 -26.582044 0.055389 BFGS: 9893 12:06:03 -26.582486 0.043388 BFGS: 9894 12:06:03 -26.579073 0.048223 BFGS: 9895 12:06:03 -26.579758 0.046840 BFGS: 9896 12:06:03 -26.579084 0.085184 BFGS: 9897 12:06:03 -26.582278 0.050464 BFGS: 9898 12:06:03 -26.577867 0.052159 BFGS: 9899 12:06:03 -26.579131 0.048046 BFGS: 9900 12:06:03 -26.580285 0.075836 BFGS: 9901 12:06:03 -26.580133 0.046332 BFGS: 9902 12:06:03 -26.582152 0.053322 BFGS: 9903 12:06:03 -26.582564 0.037745 BFGS: 9904 12:06:03 -26.579464 0.047385 BFGS: 9905 12:06:03 -26.579954 0.046576 BFGS: 9906 12:06:03 -26.578680 0.087937 BFGS: 9907 12:06:03 -26.582061 0.055081 BFGS: 9908 12:06:03 -26.577988 0.051674 BFGS: 9909 12:06:03 -26.579215 0.047848 BFGS: 9910 12:06:03 -26.580133 0.077114 BFGS: 9911 12:06:03 -26.580206 0.046262 BFGS: 9912 12:06:03 -26.582064 0.055037 BFGS: 9913 12:06:03 -26.582501 0.042624 BFGS: 9914 12:06:03 -26.579131 0.048087 BFGS: 9915 12:06:03 -26.579788 0.046799 BFGS: 9916 12:06:03 -26.579026 0.085599 BFGS: 9917 12:06:03 -26.582248 0.051213 BFGS: 9918 12:06:03 -26.577839 0.052281 BFGS: 9919 12:06:03 -26.579117 0.048082 BFGS: 9920 12:06:03 -26.580311 0.075617 BFGS: 9921 12:06:03 -26.580122 0.046345 BFGS: 9922 12:06:03 -26.582167 0.053018 BFGS: 9923 12:06:03 -26.582575 0.036504 BFGS: 9924 12:06:03 -26.579537 0.047253 BFGS: 9925 12:06:03 -26.579991 0.046533 BFGS: 9926 12:06:04 -26.578605 0.088442 BFGS: 9927 12:06:04 -26.582020 0.055845 BFGS: 9928 12:06:04 -26.578022 0.051547 BFGS: 9929 12:06:04 -26.579239 0.047795 BFGS: 9930 12:06:04 -26.580092 0.077460 BFGS: 9931 12:06:04 -26.580227 0.046244 BFGS: 9932 12:06:04 -26.582040 0.055487 BFGS: 9933 12:06:04 -26.582483 0.043601 BFGS: 9934 12:06:04 -26.579057 0.048265 BFGS: 9935 12:06:04 -26.579751 0.046853 BFGS: 9936 12:06:04 -26.579103 0.085060 BFGS: 9937 12:06:04 -26.582288 0.050236 BFGS: 9938 12:06:04 -26.577882 0.052108 BFGS: 9939 12:06:04 -26.579139 0.048032 BFGS: 9940 12:06:04 -26.580275 0.075932 BFGS: 9941 12:06:04 -26.580141 0.046327 BFGS: 9942 12:06:04 -26.582146 0.053456 BFGS: 9943 12:06:04 -26.582561 0.038255 BFGS: 9944 12:06:04 -26.579434 0.047447 BFGS: 9945 12:06:04 -26.579940 0.046597 BFGS: 9946 12:06:04 -26.578716 0.087715 BFGS: 9947 12:06:04 -26.582081 0.054734 BFGS: 9948 12:06:04 -26.577976 0.051732 BFGS: 9949 12:06:04 -26.579207 0.047872 BFGS: 9950 12:06:04 -26.580153 0.076962 BFGS: 9951 12:06:04 -26.580199 0.046271 BFGS: 9952 12:06:04 -26.582076 0.054839 BFGS: 9953 12:06:04 -26.582510 0.042178 BFGS: 9954 12:06:04 -26.579166 0.048014 BFGS: 9955 12:06:04 -26.579806 0.046777 BFGS: 9956 12:06:04 -26.578994 0.085828 BFGS: 9957 12:06:04 -26.582232 0.051621 BFGS: 9958 12:06:04 -26.577855 0.052220 BFGS: 9959 12:06:04 -26.579128 0.048062 BFGS: 9960 12:06:04 -26.580297 0.075751 BFGS: 9961 12:06:04 -26.580132 0.046339 BFGS: 9962 12:06:04 -26.582159 0.053208 BFGS: 9963 12:06:04 -26.582570 0.037335 BFGS: 9964 12:06:04 -26.579491 0.047343 BFGS: 9965 12:06:04 -26.579968 0.046564 BFGS: 9966 12:06:04 -26.578658 0.088099 BFGS: 9967 12:06:04 -26.582050 0.055329 BFGS: 9968 12:06:04 -26.578002 0.051633 BFGS: 9969 12:06:04 -26.579225 0.047832 BFGS: 9970 12:06:04 -26.580122 0.077222 BFGS: 9971 12:06:04 -26.580216 0.046258 BFGS: 9972 12:06:04 -26.582058 0.055182 BFGS: 9973 12:06:04 -26.582497 0.042961 BFGS: 9974 12:06:04 -26.579108 0.048151 BFGS: 9975 12:06:04 -26.579777 0.046820 BFGS: 9976 12:06:04 -26.579055 0.085411 BFGS: 9977 12:06:04 -26.582264 0.050872 BFGS: 9978 12:06:04 -26.577848 0.052258 BFGS: 9979 12:06:04 -26.579123 0.048079 BFGS: 9980 12:06:05 -26.580309 0.075652 BFGS: 9981 12:06:05 -26.580127 0.046345 BFGS: 9982 12:06:05 -26.582167 0.053069 BFGS: 9983 12:06:05 -26.582576 0.036765 BFGS: 9984 12:06:05 -26.579525 0.047285 BFGS: 9985 12:06:05 -26.579986 0.046545 BFGS: 9986 12:06:05 -26.578624 0.088336 BFGS: 9987 12:06:05 -26.582031 0.055678 BFGS: 9988 12:06:05 -26.578017 0.051579 BFGS: 9989 12:06:05 -26.579237 0.047811 BFGS: 9990 12:06:05 -26.580104 0.077386 BFGS: 9991 12:06:05 -26.580226 0.046250 BFGS: 9992 12:06:05 -26.582047 0.055389 BFGS: 9993 12:06:05 -26.582489 0.043406 BFGS: 9994 12:06:05 -26.579074 0.048236 BFGS: 9995 12:06:05 -26.579761 0.046846 BFGS: 9996 12:06:05 -26.579091 0.085168 BFGS: 9997 12:06:05 -26.582283 0.050423 BFGS: 9998 12:06:05 -26.577873 0.052159 BFGS: 9999 12:06:05 -26.579136 0.048051 BFGS: 10000 12:06:05 -26.580287 0.075848 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.04511232599123211 eV/Angstrom Maximum stress component: 0.003938145831412153 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[0.75201962 0.36566069 0.09649727] [0.24798038 0.86566069 0.40350273] [0.24798038 0.63433931 0.90350273] [0.75201962 0.13433931 0.59649727] [0.74908738 0.05897606 0.02837931] [0.25091262 0.55897606 0.47162069] [0.25091262 0.94102394 0.97162069] [0.74908738 0.44102394 0.52837931]] cellpar = Cell([[8.469745732581961, 3.728592291839613e-17, 2.4292484116145836], [2.121583326348848e-17, 3.727590740318632, -4.0402032487914594e-17], [3.545114380864233, -6.147826027744061e-18, 5.586415846280203]]) forces = [[ 0.00251435 -0.04256918 0.01736834] [-0.00251435 -0.04256918 -0.01736834] [-0.00251435 0.04256918 -0.01736834] [ 0.00251435 0.04256918 0.01736834] [-0.00460195 0.04511233 -0.01859708] [ 0.00460195 0.04511233 0.01859708] [ 0.00460195 -0.04511233 0.01859708] [-0.00460195 -0.04511233 -0.01859708]] stress = [-1.74836404e-04 -3.93814583e-03 -3.08250322e-04 3.40323111e-21 -1.94767968e-04 -3.04452524e-21] energy per atom = -3.2266829976035156 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0