element(s): ['N', 'O'] AFLOW prototype label: A2B3_oP20_19_2a_3a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.4257', '1.2120648', '1.7639199', '0.36325359', '0.027952122', '0.66350131', '0.072201131', '0.85793143', '0.63365299', '0.39451995', '0.11385325', '0.56045104', '0.97092952', '0.89062966', '0.5220681', '0.015982213', '0.73861701', '0.72659956'] Parameter values for parameter set 1: ['5.3017', '1.2664806', '1.7030198', '0.40149825', '0.35959026', '0.1254091', '0.079177793', '0.49936791', '0.15554839', '0.060236676', '0.60857432', '0.058190898', '0.47138086', '0.23782935', '0.21731142', '0.50546474', '0.41045029', '0.0105542'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.36325359 0.02795212 0.66350131] [0.07220113 0.85793143 0.63365299] [0.39451995 0.11385325 0.56045104] [0.97092952 0.89062966 0.5220681 ] [0.01598221 0.73861701 0.72659956]] spacegroup = 19 cell = [[5.4257, 0, 0], [0, 6.5763, 0], [0, 0, 9.5705]] ========================================= Step Time Energy fmax BFGS: 0 13:45:37 -68.134482 18.0129 BFGS: 1 13:45:37 -68.072336 13.2678 BFGS: 2 13:45:37 -67.031408 5.8580 BFGS: 3 13:45:37 -68.422699 6.6837 BFGS: 4 13:45:37 -70.277087 6.3539 BFGS: 5 13:45:37 -71.559248 3.8648 BFGS: 6 13:45:37 -72.010293 4.0802 BFGS: 7 13:45:38 -72.549388 6.3600 BFGS: 8 13:45:38 -73.087859 7.6211 BFGS: 9 13:45:38 -72.471087 11.2643 BFGS: 10 13:45:38 -73.774898 2.2625 BFGS: 11 13:45:38 -73.895743 1.9005 BFGS: 12 13:45:38 -74.019236 1.5762 BFGS: 13 13:45:38 -74.097308 0.5662 BFGS: 14 13:45:38 -74.113026 0.2846 BFGS: 15 13:45:38 -74.119133 0.1845 BFGS: 16 13:45:38 -74.123304 0.1342 BFGS: 17 13:45:38 -74.125619 0.0831 BFGS: 18 13:45:38 -74.127861 0.1158 BFGS: 19 13:45:38 -74.129303 0.0970 BFGS: 20 13:45:38 -74.131305 0.1121 BFGS: 21 13:45:38 -74.135671 0.1728 BFGS: 22 13:45:38 -74.146700 0.5779 BFGS: 23 13:45:39 -74.149245 1.2246 BFGS: 24 13:45:39 -74.174550 0.5441 BFGS: 25 13:45:39 -74.194655 0.1533 BFGS: 26 13:45:39 -74.212444 0.2791 BFGS: 27 13:45:39 -74.216465 0.1956 BFGS: 28 13:45:39 -74.230273 0.2416 BFGS: 29 13:45:39 -74.246009 0.2007 BFGS: 30 13:45:39 -74.257291 0.2976 BFGS: 31 13:45:39 -74.264439 0.6837 BFGS: 32 13:45:39 -74.288639 0.5424 BFGS: 33 13:45:39 -74.320467 0.4971 BFGS: 34 13:45:39 -74.336648 0.5689 BFGS: 35 13:45:39 -74.336206 0.4923 BFGS: 36 13:45:39 -74.351139 0.2164 BFGS: 37 13:45:40 -74.354172 0.1187 BFGS: 38 13:45:40 -74.348530 0.2902 BFGS: 39 13:45:40 -74.360394 0.1782 BFGS: 40 13:45:40 -74.353631 0.2709 BFGS: 41 13:45:40 -74.357601 0.1032 BFGS: 42 13:45:40 -74.361647 0.1516 BFGS: 43 13:45:40 -74.361651 0.3872 BFGS: 44 13:45:40 -74.368130 0.1921 BFGS: 45 13:45:40 -74.372514 0.1749 BFGS: 46 13:45:40 -74.389925 0.3598 BFGS: 47 13:45:40 -74.399590 0.4809 BFGS: 48 13:45:40 -74.406116 0.3586 BFGS: 49 13:45:40 -74.420215 0.3182 BFGS: 50 13:45:40 -74.429161 0.3757 BFGS: 51 13:45:40 -74.443525 0.3062 BFGS: 52 13:45:41 -74.457416 0.3153 BFGS: 53 13:45:41 -74.474337 0.3358 BFGS: 54 13:45:41 -74.497679 0.2632 BFGS: 55 13:45:41 -74.514094 0.3645 BFGS: 56 13:45:41 -74.523885 0.3522 BFGS: 57 13:45:41 -74.534987 0.3276 BFGS: 58 13:45:41 -74.533235 0.1746 BFGS: 59 13:45:41 -74.539500 0.1413 BFGS: 60 13:45:41 -74.534107 0.1290 BFGS: 61 13:45:41 -74.540103 0.0814 BFGS: 62 13:45:41 -74.540733 0.1393 BFGS: 63 13:45:41 -74.542351 0.1724 BFGS: 64 13:45:41 -74.544929 0.1612 BFGS: 65 13:45:41 -74.540958 0.1330 BFGS: 66 13:45:41 -74.548948 0.1477 BFGS: 67 13:45:41 -74.545366 0.1474 BFGS: 68 13:45:42 -74.547308 0.2032 BFGS: 69 13:45:42 -74.549757 0.1787 BFGS: 70 13:45:42 -74.553245 0.1624 BFGS: 71 13:45:42 -74.559521 0.3045 BFGS: 72 13:45:42 -74.558986 0.5746 BFGS: 73 13:45:42 -74.564250 0.2221 BFGS: 74 13:45:42 -74.565538 0.2336 BFGS: 75 13:45:42 -74.566351 0.0674 BFGS: 76 13:45:42 -74.566569 0.0558 BFGS: 77 13:45:42 -74.566842 0.0800 BFGS: 78 13:45:42 -74.567084 0.0859 BFGS: 79 13:45:42 -74.567711 0.1184 BFGS: 80 13:45:42 -74.574708 0.1494 BFGS: 81 13:45:42 -74.568989 0.0812 BFGS: 82 13:45:42 -74.569744 0.0636 BFGS: 83 13:45:42 -74.576146 0.1931 BFGS: 84 13:45:42 -74.576538 0.1791 BFGS: 85 13:45:42 -74.570754 0.0934 BFGS: 86 13:45:42 -74.571537 0.0760 BFGS: 87 13:45:42 -74.579937 0.1816 BFGS: 88 13:45:43 -74.582211 0.2027 BFGS: 89 13:45:43 -74.584965 0.2597 BFGS: 90 13:45:43 -74.587344 0.2825 BFGS: 91 13:45:43 -74.589543 0.2596 BFGS: 92 13:45:43 -74.591440 0.2293 BFGS: 93 13:45:43 -74.593045 0.1621 BFGS: 94 13:45:43 -74.594030 0.2599 BFGS: 95 13:45:43 -74.595445 0.1396 BFGS: 96 13:45:43 -74.596329 0.1618 BFGS: 97 13:45:43 -74.597592 0.1232 BFGS: 98 13:45:43 -74.598553 0.0988 BFGS: 99 13:45:43 -74.599381 0.0935 BFGS: 100 13:45:43 -74.599444 0.2055 BFGS: 101 13:45:43 -74.600036 0.0804 BFGS: 102 13:45:43 -74.600330 0.0581 BFGS: 103 13:45:43 -74.601178 0.0711 BFGS: 104 13:45:43 -74.601524 0.0948 BFGS: 105 13:45:43 -74.602139 0.1041 BFGS: 106 13:45:43 -74.595104 0.2576 BFGS: 107 13:45:43 -74.598167 0.3627 BFGS: 108 13:45:43 -74.606880 0.1268 BFGS: 109 13:45:43 -74.608040 0.1438 BFGS: 110 13:45:43 -74.602029 0.1994 BFGS: 111 13:45:43 -74.609500 0.1155 BFGS: 112 13:45:43 -74.602807 0.0831 BFGS: 113 13:45:43 -74.603048 0.0839 BFGS: 114 13:45:43 -74.607324 0.0662 BFGS: 115 13:45:43 -74.609094 0.0595 BFGS: 116 13:45:43 -74.600826 0.1222 BFGS: 117 13:45:43 -74.602643 0.0804 BFGS: 118 13:45:43 -74.607153 0.0724 BFGS: 119 13:45:43 -74.609443 0.0549 BFGS: 120 13:45:43 -74.600358 0.1045 BFGS: 121 13:45:43 -74.602232 0.0781 BFGS: 122 13:45:44 -74.607095 0.0739 BFGS: 123 13:45:44 -74.609823 0.0468 BFGS: 124 13:45:44 -74.599925 0.0988 BFGS: 125 13:45:44 -74.601902 0.0761 BFGS: 126 13:45:44 -74.607306 0.0713 BFGS: 127 13:45:44 -74.603399 0.0795 BFGS: 128 13:45:44 -74.609285 0.0485 BFGS: 129 13:45:44 -74.609843 0.0429 BFGS: 130 13:45:44 -74.600698 0.0822 BFGS: 131 13:45:44 -74.602209 0.0741 BFGS: 132 13:45:44 -74.607163 0.0699 BFGS: 133 13:45:44 -74.603603 0.0805 BFGS: 134 13:45:44 -74.609292 0.0497 BFGS: 135 13:45:44 -74.609890 0.0412 BFGS: 136 13:45:44 -74.600428 0.0840 BFGS: 137 13:45:44 -74.602086 0.0731 BFGS: 138 13:45:44 -74.607724 0.0646 BFGS: 139 13:45:44 -74.603439 0.0786 BFGS: 140 13:45:44 -74.609812 0.0443 BFGS: 141 13:45:44 -74.603839 0.0809 BFGS: 142 13:45:45 -74.610184 0.0392 BFGS: 143 13:45:45 -74.610313 0.0375 BFGS: 144 13:45:45 -74.602840 0.0713 BFGS: 145 13:45:45 -74.603317 0.0731 BFGS: 146 13:45:45 -74.607346 0.0595 BFGS: 147 13:45:45 -74.604056 0.0808 BFGS: 148 13:45:45 -74.610069 0.0438 BFGS: 149 13:45:45 -74.610617 0.0387 BFGS: 150 13:45:45 -74.602508 0.0772 BFGS: 151 13:45:45 -74.603297 0.0713 BFGS: 152 13:45:45 -74.608488 0.0534 BFGS: 153 13:45:45 -74.604092 0.0766 BFGS: 154 13:45:45 -74.604569 0.0817 BFGS: 155 13:45:45 -74.605383 0.0778 BFGS: 156 13:45:45 -74.609951 0.0499 BFGS: 157 13:45:45 -74.602168 0.0970 BFGS: 158 13:45:45 -74.603581 0.0703 BFGS: 159 13:45:45 -74.608906 0.0605 BFGS: 160 13:45:46 -74.604726 0.0783 BFGS: 161 13:45:46 -74.611428 0.0388 BFGS: 162 13:45:46 -74.605173 0.0805 BFGS: 163 13:45:46 -74.605421 0.0811 BFGS: 164 13:45:46 -74.611842 0.0583 BFGS: 165 13:45:46 -74.612432 0.0579 BFGS: 166 13:45:46 -74.607422 0.1259 BFGS: 167 13:45:46 -74.609230 0.0830 BFGS: 168 13:45:46 -74.616207 0.0799 BFGS: 169 13:45:46 -74.617825 0.1147 BFGS: 170 13:45:46 -74.608699 0.1725 BFGS: 171 13:45:46 -74.611041 0.0982 BFGS: 172 13:45:46 -74.614580 0.0819 BFGS: 173 13:45:46 -74.617556 0.1238 BFGS: 174 13:45:46 -74.607869 0.1600 BFGS: 175 13:45:46 -74.611250 0.0926 BFGS: 176 13:45:46 -74.615374 0.0826 BFGS: 177 13:45:46 -74.617850 0.1198 BFGS: 178 13:45:46 -74.608256 0.1355 BFGS: 179 13:45:46 -74.611225 0.0852 BFGS: 180 13:45:46 -74.615821 0.0913 BFGS: 181 13:45:46 -74.618129 0.1141 BFGS: 182 13:45:46 -74.608221 0.1256 BFGS: 183 13:45:46 -74.611057 0.0802 BFGS: 184 13:45:47 -74.616068 0.0916 BFGS: 185 13:45:47 -74.618396 0.1081 BFGS: 186 13:45:47 -74.608051 0.1182 BFGS: 187 13:45:47 -74.610851 0.0767 BFGS: 188 13:45:47 -74.616225 0.0894 BFGS: 189 13:45:47 -74.618635 0.1017 BFGS: 190 13:45:47 -74.607836 0.1119 BFGS: 191 13:45:47 -74.610658 0.0739 BFGS: 192 13:45:47 -74.616304 0.0867 BFGS: 193 13:45:47 -74.618827 0.0944 BFGS: 194 13:45:47 -74.608036 0.1002 BFGS: 195 13:45:47 -74.610694 0.0701 BFGS: 196 13:45:47 -74.616076 0.0854 BFGS: 197 13:45:47 -74.618835 0.0896 BFGS: 198 13:45:47 -74.607733 0.0985 BFGS: 199 13:45:47 -74.610530 0.0681 BFGS: 200 13:45:47 -74.616103 0.0854 BFGS: 201 13:45:47 -74.618970 0.0805 BFGS: 202 13:45:47 -74.608989 0.0781 BFGS: 203 13:45:47 -74.611122 0.0636 BFGS: 204 13:45:47 -74.615141 0.0903 BFGS: 205 13:45:47 -74.618510 0.0835 BFGS: 206 13:45:47 -74.607876 0.0902 BFGS: 207 13:45:47 -74.610613 0.0639 BFGS: 208 13:45:47 -74.615738 0.0872 BFGS: 209 13:45:47 -74.618940 0.0782 BFGS: 210 13:45:47 -74.607863 0.0860 BFGS: 211 13:45:47 -74.610568 0.0628 BFGS: 212 13:45:47 -74.615653 0.0876 BFGS: 213 13:45:48 -74.618973 0.0751 BFGS: 214 13:45:48 -74.608015 0.0817 BFGS: 215 13:45:48 -74.610640 0.0615 BFGS: 216 13:45:48 -74.615417 0.0888 BFGS: 217 13:45:48 -74.618916 0.0749 BFGS: 218 13:45:48 -74.607336 0.0884 BFGS: 219 13:45:48 -74.610304 0.0616 BFGS: 220 13:45:48 -74.615763 0.0871 BFGS: 221 13:45:48 -74.612624 0.0609 BFGS: 222 13:45:48 -74.617888 0.0763 BFGS: 223 13:45:48 -74.618612 0.0747 BFGS: 224 13:45:48 -74.607683 0.0771 BFGS: 225 13:45:48 -74.610476 0.0598 BFGS: 226 13:45:48 -74.615288 0.0892 BFGS: 227 13:45:48 -74.619026 0.0676 BFGS: 228 13:45:48 -74.608027 0.0768 BFGS: 229 13:45:48 -74.610646 0.0582 BFGS: 230 13:45:48 -74.614938 0.0914 BFGS: 231 13:45:48 -74.618889 0.0707 BFGS: 232 13:45:48 -74.607175 0.0852 BFGS: 233 13:45:48 -74.610206 0.0592 BFGS: 234 13:45:48 -74.615497 0.0884 BFGS: 235 13:45:49 -74.612617 0.0605 BFGS: 236 13:45:49 -74.617858 0.0762 BFGS: 237 13:45:49 -74.618643 0.0709 BFGS: 238 13:45:49 -74.607615 0.0742 BFGS: 239 13:45:49 -74.610431 0.0580 BFGS: 240 13:45:49 -74.615054 0.0903 BFGS: 241 13:45:49 -74.619063 0.0637 BFGS: 242 13:45:49 -74.608051 0.0723 BFGS: 243 13:45:49 -74.610661 0.0570 BFGS: 244 13:45:49 -74.614603 0.0929 BFGS: 245 13:45:49 -74.618869 0.0682 BFGS: 246 13:45:49 -74.607039 0.0836 BFGS: 247 13:45:49 -74.610133 0.0579 BFGS: 248 13:45:49 -74.615319 0.0891 BFGS: 249 13:45:49 -74.612608 0.0603 BFGS: 250 13:45:49 -74.617850 0.0761 BFGS: 251 13:45:49 -74.618678 0.0691 BFGS: 252 13:45:49 -74.607608 0.0717 BFGS: 253 13:45:49 -74.610420 0.0569 BFGS: 254 13:45:49 -74.614819 0.0913 BFGS: 255 13:45:49 -74.619074 0.0623 BFGS: 256 13:45:49 -74.607765 0.0727 BFGS: 257 13:45:50 -74.610517 0.0563 BFGS: 258 13:45:50 -74.614591 0.0926 BFGS: 259 13:45:50 -74.618993 0.0647 BFGS: 260 13:45:50 -74.606894 0.0828 BFGS: 261 13:45:50 -74.610075 0.0568 BFGS: 262 13:45:50 -74.615197 0.0896 BFGS: 263 13:45:50 -74.612595 0.0602 BFGS: 264 13:45:50 -74.617858 0.0759 BFGS: 265 13:45:50 -74.618716 0.0685 BFGS: 266 13:45:50 -74.607646 0.0695 BFGS: 267 13:45:50 -74.610432 0.0561 BFGS: 268 13:45:50 -74.614604 0.0922 BFGS: 269 13:45:50 -74.619073 0.0616 BFGS: 270 13:45:50 -74.607417 0.0750 BFGS: 271 13:45:50 -74.610339 0.0557 BFGS: 272 13:45:50 -74.614667 0.0921 BFGS: 273 13:45:50 -74.619141 0.0569 BFGS: 274 13:45:50 -74.608445 0.0641 BFGS: 275 13:45:50 -74.610885 0.0557 BFGS: 276 13:45:50 -74.613706 0.0964 BFGS: 277 13:45:50 -74.618658 0.0692 BFGS: 278 13:45:50 -74.606976 0.0809 BFGS: 279 13:45:50 -74.610115 0.0558 BFGS: 280 13:45:50 -74.614902 0.0905 BFGS: 281 13:45:50 -74.612680 0.0606 BFGS: 282 13:45:51 -74.617758 0.0763 BFGS: 283 13:45:51 -74.618669 0.0690 BFGS: 284 13:45:51 -74.607322 0.0716 BFGS: 285 13:45:51 -74.610280 0.0554 BFGS: 286 13:45:51 -74.614643 0.0916 BFGS: 287 13:45:51 -74.612832 0.0612 BFGS: 288 13:45:51 -74.617594 0.0774 BFGS: 289 13:45:51 -74.618536 0.0704 BFGS: 290 13:45:51 -74.607093 0.0742 BFGS: 291 13:45:51 -74.610190 0.0552 BFGS: 292 13:45:51 -74.614697 0.0915 BFGS: 293 13:45:51 -74.612762 0.0609 BFGS: 294 13:45:51 -74.617673 0.0769 BFGS: 295 13:45:51 -74.618616 0.0695 BFGS: 296 13:45:51 -74.607053 0.0739 BFGS: 297 13:45:51 -74.610156 0.0550 BFGS: 298 13:45:51 -74.614673 0.0916 BFGS: 299 13:45:51 -74.612744 0.0608 BFGS: 300 13:45:51 -74.617694 0.0768 BFGS: 301 13:45:51 -74.618646 0.0692 BFGS: 302 13:45:51 -74.607118 0.0727 BFGS: 303 13:45:51 -74.610183 0.0547 BFGS: 304 13:45:51 -74.614554 0.0921 BFGS: 305 13:45:51 -74.612782 0.0610 BFGS: 306 13:45:51 -74.617649 0.0770 BFGS: 307 13:45:51 -74.618620 0.0695 BFGS: 308 13:45:51 -74.606989 0.0739 BFGS: 309 13:45:51 -74.610124 0.0546 BFGS: 310 13:45:51 -74.614568 0.0920 BFGS: 311 13:45:51 -74.612739 0.0609 BFGS: 312 13:45:51 -74.617697 0.0767 BFGS: 313 13:45:51 -74.618673 0.0689 BFGS: 314 13:45:51 -74.607138 0.0717 BFGS: 315 13:45:51 -74.610189 0.0544 BFGS: 316 13:45:51 -74.614396 0.0927 BFGS: 317 13:45:51 -74.612811 0.0612 BFGS: 318 13:45:51 -74.617613 0.0772 BFGS: 319 13:45:51 -74.618613 0.0695 BFGS: 320 13:45:52 -74.606952 0.0738 BFGS: 321 13:45:52 -74.610106 0.0542 BFGS: 322 13:45:52 -74.614544 0.0920 BFGS: 323 13:45:52 -74.612728 0.0609 BFGS: 324 13:45:52 -74.617727 0.0764 BFGS: 325 13:45:52 -74.618713 0.0684 BFGS: 326 13:45:52 -74.607219 0.0701 BFGS: 327 13:45:52 -74.610223 0.0541 BFGS: 328 13:45:52 -74.614421 0.0925 BFGS: 329 13:45:52 -74.612822 0.0614 BFGS: 330 13:45:52 -74.617640 0.0769 BFGS: 331 13:45:52 -74.618639 0.0692 BFGS: 332 13:45:52 -74.607018 0.0724 BFGS: 333 13:45:52 -74.610135 0.0540 BFGS: 334 13:45:52 -74.614606 0.0917 BFGS: 335 13:45:52 -74.612730 0.0610 BFGS: 336 13:45:52 -74.617771 0.0760 BFGS: 337 13:45:52 -74.618751 0.0680 BFGS: 338 13:45:52 -74.607314 0.0685 BFGS: 339 13:45:52 -74.610265 0.0539 BFGS: 340 13:45:52 -74.614461 0.0923 BFGS: 341 13:45:52 -74.612837 0.0615 BFGS: 342 13:45:52 -74.617668 0.0767 BFGS: 343 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-74.613393 0.0591 BFGS: 9707 13:50:34 -74.613958 0.0626 BFGS: 9708 13:50:34 -74.620153 0.0645 BFGS: 9709 13:50:34 -74.620727 0.0509 BFGS: 9710 13:50:34 -74.613393 0.0591 BFGS: 9711 13:50:34 -74.613958 0.0626 BFGS: 9712 13:50:34 -74.620153 0.0645 BFGS: 9713 13:50:34 -74.620727 0.0509 BFGS: 9714 13:50:34 -74.613393 0.0591 BFGS: 9715 13:50:34 -74.613958 0.0626 BFGS: 9716 13:50:34 -74.620153 0.0645 BFGS: 9717 13:50:34 -74.620727 0.0509 BFGS: 9718 13:50:34 -74.613392 0.0591 BFGS: 9719 13:50:34 -74.613958 0.0626 BFGS: 9720 13:50:34 -74.620153 0.0645 BFGS: 9721 13:50:34 -74.620727 0.0509 BFGS: 9722 13:50:34 -74.613392 0.0591 BFGS: 9723 13:50:34 -74.613958 0.0626 BFGS: 9724 13:50:34 -74.620153 0.0645 BFGS: 9725 13:50:35 -74.620727 0.0509 BFGS: 9726 13:50:35 -74.613392 0.0591 BFGS: 9727 13:50:35 -74.613958 0.0626 BFGS: 9728 13:50:35 -74.620152 0.0644 BFGS: 9729 13:50:35 -74.620727 0.0509 BFGS: 9730 13:50:35 -74.613392 0.0591 BFGS: 9731 13:50:35 -74.613958 0.0626 BFGS: 9732 13:50:35 -74.620152 0.0644 BFGS: 9733 13:50:35 -74.620727 0.0509 BFGS: 9734 13:50:35 -74.613392 0.0591 BFGS: 9735 13:50:35 -74.613958 0.0626 BFGS: 9736 13:50:35 -74.620152 0.0644 BFGS: 9737 13:50:35 -74.620727 0.0509 BFGS: 9738 13:50:35 -74.613392 0.0591 BFGS: 9739 13:50:35 -74.613958 0.0626 BFGS: 9740 13:50:35 -74.620152 0.0644 BFGS: 9741 13:50:35 -74.620727 0.0509 BFGS: 9742 13:50:35 -74.613392 0.0591 BFGS: 9743 13:50:35 -74.613957 0.0626 BFGS: 9744 13:50:35 -74.620152 0.0644 BFGS: 9745 13:50:35 -74.620727 0.0509 BFGS: 9746 13:50:35 -74.613392 0.0591 BFGS: 9747 13:50:35 -74.613957 0.0626 BFGS: 9748 13:50:35 -74.620152 0.0644 BFGS: 9749 13:50:35 -74.620727 0.0509 BFGS: 9750 13:50:35 -74.613392 0.0591 BFGS: 9751 13:50:35 -74.613957 0.0626 BFGS: 9752 13:50:35 -74.620152 0.0644 BFGS: 9753 13:50:35 -74.620727 0.0509 BFGS: 9754 13:50:35 -74.613392 0.0591 BFGS: 9755 13:50:35 -74.613957 0.0626 BFGS: 9756 13:50:35 -74.620152 0.0644 BFGS: 9757 13:50:35 -74.620727 0.0509 BFGS: 9758 13:50:35 -74.613392 0.0591 BFGS: 9759 13:50:35 -74.613957 0.0626 BFGS: 9760 13:50:35 -74.620152 0.0644 BFGS: 9761 13:50:35 -74.620727 0.0509 BFGS: 9762 13:50:35 -74.613392 0.0591 BFGS: 9763 13:50:35 -74.613957 0.0626 BFGS: 9764 13:50:35 -74.620152 0.0644 BFGS: 9765 13:50:35 -74.620727 0.0509 BFGS: 9766 13:50:36 -74.613391 0.0591 BFGS: 9767 13:50:36 -74.613957 0.0626 BFGS: 9768 13:50:36 -74.620152 0.0644 BFGS: 9769 13:50:36 -74.620727 0.0509 BFGS: 9770 13:50:36 -74.613391 0.0591 BFGS: 9771 13:50:36 -74.613957 0.0626 BFGS: 9772 13:50:36 -74.620152 0.0644 BFGS: 9773 13:50:36 -74.620727 0.0509 BFGS: 9774 13:50:36 -74.613391 0.0591 BFGS: 9775 13:50:36 -74.613957 0.0626 BFGS: 9776 13:50:36 -74.620152 0.0644 BFGS: 9777 13:50:36 -74.620727 0.0509 BFGS: 9778 13:50:36 -74.613391 0.0591 BFGS: 9779 13:50:36 -74.613957 0.0626 BFGS: 9780 13:50:36 -74.620152 0.0644 BFGS: 9781 13:50:36 -74.620727 0.0509 BFGS: 9782 13:50:36 -74.613391 0.0591 BFGS: 9783 13:50:36 -74.613957 0.0626 BFGS: 9784 13:50:36 -74.620152 0.0644 BFGS: 9785 13:50:36 -74.620727 0.0509 BFGS: 9786 13:50:36 -74.613391 0.0591 BFGS: 9787 13:50:36 -74.613957 0.0626 BFGS: 9788 13:50:36 -74.620152 0.0644 BFGS: 9789 13:50:36 -74.620727 0.0509 BFGS: 9790 13:50:36 -74.613391 0.0591 BFGS: 9791 13:50:36 -74.613957 0.0626 BFGS: 9792 13:50:36 -74.620152 0.0644 BFGS: 9793 13:50:36 -74.620727 0.0509 BFGS: 9794 13:50:36 -74.613391 0.0591 BFGS: 9795 13:50:36 -74.613957 0.0626 BFGS: 9796 13:50:36 -74.620152 0.0644 BFGS: 9797 13:50:36 -74.620727 0.0509 BFGS: 9798 13:50:36 -74.613391 0.0591 BFGS: 9799 13:50:36 -74.613957 0.0626 BFGS: 9800 13:50:36 -74.620152 0.0645 BFGS: 9801 13:50:36 -74.620727 0.0509 BFGS: 9802 13:50:36 -74.613391 0.0591 BFGS: 9803 13:50:36 -74.613957 0.0626 BFGS: 9804 13:50:36 -74.620152 0.0645 BFGS: 9805 13:50:36 -74.620727 0.0509 BFGS: 9806 13:50:36 -74.613391 0.0591 BFGS: 9807 13:50:36 -74.613957 0.0626 BFGS: 9808 13:50:36 -74.620152 0.0645 BFGS: 9809 13:50:36 -74.620727 0.0509 BFGS: 9810 13:50:36 -74.613390 0.0591 BFGS: 9811 13:50:37 -74.613957 0.0626 BFGS: 9812 13:50:37 -74.620151 0.0645 BFGS: 9813 13:50:37 -74.620727 0.0509 BFGS: 9814 13:50:37 -74.613390 0.0591 BFGS: 9815 13:50:37 -74.613957 0.0626 BFGS: 9816 13:50:37 -74.620151 0.0645 BFGS: 9817 13:50:37 -74.620727 0.0509 BFGS: 9818 13:50:37 -74.613390 0.0591 BFGS: 9819 13:50:37 -74.613957 0.0626 BFGS: 9820 13:50:37 -74.620151 0.0645 BFGS: 9821 13:50:37 -74.620727 0.0509 BFGS: 9822 13:50:37 -74.613390 0.0591 BFGS: 9823 13:50:37 -74.613957 0.0626 BFGS: 9824 13:50:37 -74.620151 0.0645 BFGS: 9825 13:50:37 -74.620727 0.0509 BFGS: 9826 13:50:37 -74.613390 0.0591 BFGS: 9827 13:50:37 -74.613957 0.0626 BFGS: 9828 13:50:37 -74.620151 0.0645 BFGS: 9829 13:50:37 -74.620727 0.0509 BFGS: 9830 13:50:37 -74.613390 0.0591 BFGS: 9831 13:50:37 -74.613957 0.0626 BFGS: 9832 13:50:37 -74.620151 0.0645 BFGS: 9833 13:50:37 -74.620727 0.0509 BFGS: 9834 13:50:37 -74.613389 0.0591 BFGS: 9835 13:50:37 -74.613957 0.0626 BFGS: 9836 13:50:37 -74.620151 0.0645 BFGS: 9837 13:50:37 -74.620727 0.0509 BFGS: 9838 13:50:37 -74.613389 0.0591 BFGS: 9839 13:50:37 -74.613957 0.0626 BFGS: 9840 13:50:37 -74.620151 0.0645 BFGS: 9841 13:50:37 -74.620727 0.0509 BFGS: 9842 13:50:37 -74.613389 0.0591 BFGS: 9843 13:50:37 -74.613957 0.0626 BFGS: 9844 13:50:37 -74.620151 0.0645 BFGS: 9845 13:50:37 -74.620727 0.0509 BFGS: 9846 13:50:37 -74.613389 0.0591 BFGS: 9847 13:50:37 -74.613956 0.0626 BFGS: 9848 13:50:37 -74.620150 0.0645 BFGS: 9849 13:50:37 -74.620727 0.0509 BFGS: 9850 13:50:37 -74.613389 0.0591 BFGS: 9851 13:50:37 -74.613956 0.0626 BFGS: 9852 13:50:37 -74.620150 0.0645 BFGS: 9853 13:50:37 -74.620727 0.0509 BFGS: 9854 13:50:37 -74.613389 0.0591 BFGS: 9855 13:50:37 -74.613956 0.0626 BFGS: 9856 13:50:37 -74.620150 0.0645 BFGS: 9857 13:50:38 -74.620727 0.0509 BFGS: 9858 13:50:38 -74.613388 0.0591 BFGS: 9859 13:50:38 -74.613956 0.0626 BFGS: 9860 13:50:38 -74.620150 0.0645 BFGS: 9861 13:50:38 -74.620727 0.0509 BFGS: 9862 13:50:38 -74.613388 0.0591 BFGS: 9863 13:50:38 -74.613956 0.0626 BFGS: 9864 13:50:38 -74.620150 0.0645 BFGS: 9865 13:50:38 -74.620727 0.0509 BFGS: 9866 13:50:38 -74.613388 0.0591 BFGS: 9867 13:50:38 -74.613956 0.0626 BFGS: 9868 13:50:38 -74.620150 0.0645 BFGS: 9869 13:50:38 -74.620727 0.0509 BFGS: 9870 13:50:38 -74.613388 0.0591 BFGS: 9871 13:50:38 -74.613956 0.0626 BFGS: 9872 13:50:38 -74.620150 0.0645 BFGS: 9873 13:50:38 -74.620727 0.0509 BFGS: 9874 13:50:38 -74.613388 0.0591 BFGS: 9875 13:50:38 -74.613956 0.0626 BFGS: 9876 13:50:38 -74.620150 0.0645 BFGS: 9877 13:50:38 -74.620727 0.0509 BFGS: 9878 13:50:38 -74.613388 0.0591 BFGS: 9879 13:50:38 -74.613956 0.0626 BFGS: 9880 13:50:38 -74.620150 0.0645 BFGS: 9881 13:50:38 -74.620727 0.0509 BFGS: 9882 13:50:38 -74.613388 0.0591 BFGS: 9883 13:50:38 -74.613956 0.0626 BFGS: 9884 13:50:38 -74.620150 0.0644 BFGS: 9885 13:50:38 -74.620727 0.0509 BFGS: 9886 13:50:38 -74.613388 0.0591 BFGS: 9887 13:50:38 -74.613956 0.0626 BFGS: 9888 13:50:38 -74.620150 0.0644 BFGS: 9889 13:50:38 -74.620727 0.0509 BFGS: 9890 13:50:38 -74.613388 0.0591 BFGS: 9891 13:50:38 -74.613956 0.0626 BFGS: 9892 13:50:38 -74.620150 0.0644 BFGS: 9893 13:50:38 -74.620727 0.0509 BFGS: 9894 13:50:38 -74.613387 0.0591 BFGS: 9895 13:50:38 -74.613956 0.0626 BFGS: 9896 13:50:38 -74.620150 0.0644 BFGS: 9897 13:50:38 -74.620727 0.0509 BFGS: 9898 13:50:38 -74.613387 0.0591 BFGS: 9899 13:50:38 -74.613956 0.0626 BFGS: 9900 13:50:39 -74.620150 0.0644 BFGS: 9901 13:50:39 -74.620727 0.0509 BFGS: 9902 13:50:39 -74.613387 0.0591 BFGS: 9903 13:50:39 -74.613956 0.0626 BFGS: 9904 13:50:39 -74.620150 0.0644 BFGS: 9905 13:50:39 -74.620727 0.0509 BFGS: 9906 13:50:39 -74.613387 0.0591 BFGS: 9907 13:50:39 -74.613956 0.0626 BFGS: 9908 13:50:39 -74.620150 0.0644 BFGS: 9909 13:50:39 -74.620727 0.0509 BFGS: 9910 13:50:39 -74.613387 0.0591 BFGS: 9911 13:50:39 -74.613956 0.0626 BFGS: 9912 13:50:39 -74.620150 0.0644 BFGS: 9913 13:50:39 -74.620727 0.0509 BFGS: 9914 13:50:39 -74.613387 0.0591 BFGS: 9915 13:50:39 -74.613956 0.0626 BFGS: 9916 13:50:39 -74.620150 0.0645 BFGS: 9917 13:50:39 -74.620727 0.0509 BFGS: 9918 13:50:39 -74.613387 0.0591 BFGS: 9919 13:50:39 -74.613956 0.0626 BFGS: 9920 13:50:39 -74.620149 0.0645 BFGS: 9921 13:50:39 -74.620727 0.0509 BFGS: 9922 13:50:39 -74.613387 0.0591 BFGS: 9923 13:50:39 -74.613956 0.0626 BFGS: 9924 13:50:39 -74.620149 0.0645 BFGS: 9925 13:50:39 -74.620727 0.0509 BFGS: 9926 13:50:39 -74.613387 0.0591 BFGS: 9927 13:50:39 -74.613956 0.0626 BFGS: 9928 13:50:39 -74.620149 0.0645 BFGS: 9929 13:50:39 -74.620727 0.0509 BFGS: 9930 13:50:39 -74.613387 0.0591 BFGS: 9931 13:50:39 -74.613956 0.0626 BFGS: 9932 13:50:39 -74.620149 0.0645 BFGS: 9933 13:50:39 -74.620727 0.0509 BFGS: 9934 13:50:39 -74.613387 0.0591 BFGS: 9935 13:50:39 -74.613956 0.0626 BFGS: 9936 13:50:39 -74.620149 0.0645 BFGS: 9937 13:50:39 -74.620727 0.0509 BFGS: 9938 13:50:39 -74.613387 0.0591 BFGS: 9939 13:50:39 -74.613956 0.0626 BFGS: 9940 13:50:39 -74.620149 0.0645 BFGS: 9941 13:50:39 -74.620727 0.0509 BFGS: 9942 13:50:39 -74.613386 0.0591 BFGS: 9943 13:50:39 -74.613956 0.0626 BFGS: 9944 13:50:40 -74.620149 0.0645 BFGS: 9945 13:50:40 -74.620727 0.0509 BFGS: 9946 13:50:40 -74.613386 0.0591 BFGS: 9947 13:50:40 -74.613956 0.0626 BFGS: 9948 13:50:40 -74.620149 0.0645 BFGS: 9949 13:50:40 -74.620727 0.0509 BFGS: 9950 13:50:40 -74.613386 0.0591 BFGS: 9951 13:50:40 -74.613955 0.0626 BFGS: 9952 13:50:40 -74.620149 0.0645 BFGS: 9953 13:50:40 -74.620727 0.0509 BFGS: 9954 13:50:40 -74.613386 0.0591 BFGS: 9955 13:50:40 -74.613955 0.0626 BFGS: 9956 13:50:40 -74.620149 0.0645 BFGS: 9957 13:50:40 -74.620727 0.0509 BFGS: 9958 13:50:40 -74.613386 0.0591 BFGS: 9959 13:50:40 -74.613955 0.0626 BFGS: 9960 13:50:40 -74.620149 0.0645 BFGS: 9961 13:50:40 -74.620727 0.0509 BFGS: 9962 13:50:40 -74.613386 0.0591 BFGS: 9963 13:50:40 -74.613955 0.0626 BFGS: 9964 13:50:40 -74.620149 0.0645 BFGS: 9965 13:50:40 -74.620727 0.0509 BFGS: 9966 13:50:40 -74.613386 0.0591 BFGS: 9967 13:50:40 -74.613955 0.0626 BFGS: 9968 13:50:40 -74.620148 0.0645 BFGS: 9969 13:50:40 -74.620727 0.0510 BFGS: 9970 13:50:40 -74.613385 0.0591 BFGS: 9971 13:50:40 -74.613955 0.0626 BFGS: 9972 13:50:40 -74.620148 0.0645 BFGS: 9973 13:50:40 -74.620727 0.0510 BFGS: 9974 13:50:40 -74.613385 0.0591 BFGS: 9975 13:50:40 -74.613955 0.0626 BFGS: 9976 13:50:40 -74.620148 0.0645 BFGS: 9977 13:50:40 -74.620727 0.0510 BFGS: 9978 13:50:40 -74.613385 0.0591 BFGS: 9979 13:50:40 -74.613955 0.0626 BFGS: 9980 13:50:40 -74.620148 0.0645 BFGS: 9981 13:50:40 -74.620727 0.0510 BFGS: 9982 13:50:40 -74.613385 0.0591 BFGS: 9983 13:50:40 -74.613955 0.0626 BFGS: 9984 13:50:40 -74.620148 0.0645 BFGS: 9985 13:50:40 -74.620727 0.0510 BFGS: 9986 13:50:40 -74.613385 0.0591 BFGS: 9987 13:50:40 -74.613955 0.0626 BFGS: 9988 13:50:40 -74.620148 0.0645 BFGS: 9989 13:50:40 -74.620727 0.0510 BFGS: 9990 13:50:41 -74.613385 0.0591 BFGS: 9991 13:50:41 -74.613955 0.0626 BFGS: 9992 13:50:41 -74.620148 0.0645 BFGS: 9993 13:50:41 -74.620727 0.0510 BFGS: 9994 13:50:41 -74.613384 0.0591 BFGS: 9995 13:50:41 -74.613955 0.0626 BFGS: 9996 13:50:41 -74.620148 0.0645 BFGS: 9997 13:50:41 -74.620727 0.0510 BFGS: 9998 13:50:41 -74.613384 0.0591 BFGS: 9999 13:50:41 -74.613955 0.0626 BFGS: 10000 13:50:41 -74.620148 0.0645 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.04817203971044896 eV/Angstrom Maximum stress component: 0.0010933981413954767 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.27902988 0.13627726 0.63040182] [0.22097012 0.86372274 0.13040182] [0.72097012 0.63627726 0.86959818] [0.77902988 0.36372274 0.36959818] [0.11543778 0.95219212 0.6044578 ] [0.38456222 0.04780788 0.1044578 ] [0.88456222 0.45219212 0.8955422 ] [0.61543778 0.54780788 0.3955422 ] [0.49297932 0.09250269 0.59898054] [0.00702068 0.90749731 0.09898054] [0.50702068 0.59250269 0.90101946] [0.99297932 0.40749731 0.40101946] [0.03269284 0.9166599 0.47067929] [0.46730716 0.0833401 0.97067929] [0.96730716 0.4166599 0.02932071] [0.53269284 0.5833401 0.52932071] [0.05336684 0.84020785 0.7179299 ] [0.44663316 0.15979215 0.2179299 ] [0.94663316 0.34020785 0.7820701 ] [0.55336684 0.65979215 0.2820701 ]] cellpar = Cell([5.472212955393967, 6.5789587691039815, 8.905303903652888]) forces = [[ 0.04817204 -0.02920546 -0.03303621] [-0.04817204 0.02920546 -0.03303621] [-0.04817204 -0.02920546 0.03303621] [ 0.04817204 0.02920546 0.03303621] [ 0.00389635 0.00448105 0.00028987] [-0.00389635 -0.00448105 0.00028987] [-0.00389635 0.00448105 -0.00028987] [ 0.00389635 -0.00448105 -0.00028987] [ 0.00064039 0.00061706 0.00010916] [-0.00064039 -0.00061706 0.00010916] [-0.00064039 0.00061706 -0.00010916] [ 0.00064039 -0.00061706 -0.00010916] [-0.00393049 -0.00169402 -0.0106204 ] [ 0.00393049 0.00169402 -0.0106204 ] [ 0.00393049 -0.00169402 0.0106204 ] [-0.00393049 0.00169402 0.0106204 ] [ 0.04168547 0.02726708 -0.02489781] [-0.04168547 -0.02726708 -0.02489781] [-0.04168547 0.02726708 0.02489781] [ 0.04168547 -0.02726708 0.02489781]] stress = [-0.0010934 -0.00075417 -0.00085046 0. 0. 0. ] energy per atom = -3.636898431018917 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.40149825 0.35959026 0.1254091 ] [0.07917779 0.49936791 0.15554839] [0.06023668 0.60857432 0.0581909 ] [0.47138086 0.23782935 0.21731142] [0.50546474 0.41045029 0.0105542 ]] spacegroup = 19 cell = [[5.3017, 0, 0], [0, 6.7145, 0], [0, 0, 9.0289]] ========================================= Step Time Energy fmax BFGS: 0 13:50:43 -68.219704 16.7057 BFGS: 1 13:50:43 -67.804254 20.2774 BFGS: 2 13:50:43 -66.068690 6.4878 BFGS: 3 13:50:43 -67.659328 5.7091 BFGS: 4 13:50:43 -69.835978 5.9307 BFGS: 5 13:50:43 -67.239863 38.6779 BFGS: 6 13:50:43 -70.677061 5.7383 BFGS: 7 13:50:43 -71.178310 4.9478 BFGS: 8 13:50:43 -72.091060 4.1030 BFGS: 9 13:50:43 -73.112915 4.9819 BFGS: 10 13:50:43 -73.021584 12.5189 BFGS: 11 13:50:43 -74.004756 5.3665 BFGS: 12 13:50:43 -73.916819 29.2768 BFGS: 13 13:50:43 -74.116686 5.3366 BFGS: 14 13:50:43 -74.253767 6.0202 BFGS: 15 13:50:43 -73.952872 26.3496 BFGS: 16 13:50:43 -74.341517 5.9710 BFGS: 17 13:50:43 -74.402422 5.1317 BFGS: 18 13:50:43 -73.720636 28.2704 BFGS: 19 13:50:43 -74.429996 4.0005 BFGS: 20 13:50:43 -74.452509 1.3951 BFGS: 21 13:50:43 -74.454872 0.6784 BFGS: 22 13:50:43 -74.455451 0.1216 BFGS: 23 13:50:43 -74.456218 0.2509 BFGS: 24 13:50:43 -74.458483 0.9132 BFGS: 25 13:50:43 -74.460915 1.2144 BFGS: 26 13:50:43 -74.464937 1.3021 BFGS: 27 13:50:43 -74.471465 1.2294 BFGS: 28 13:50:43 -74.481801 1.2329 BFGS: 29 13:50:43 -74.496662 0.6557 BFGS: 30 13:50:44 -74.508545 1.1428 BFGS: 31 13:50:44 -74.509249 1.6651 BFGS: 32 13:50:44 -74.516356 0.1997 BFGS: 33 13:50:44 -74.521238 0.2025 BFGS: 34 13:50:44 -74.533744 0.9771 BFGS: 35 13:50:44 -74.538906 1.5015 BFGS: 36 13:50:44 -74.540657 0.1997 BFGS: 37 13:50:44 -74.542591 0.4517 BFGS: 38 13:50:44 -74.544876 0.7972 BFGS: 39 13:50:44 -74.547282 0.6080 BFGS: 40 13:50:44 -74.555442 0.6876 BFGS: 41 13:50:44 -74.563017 0.1409 BFGS: 42 13:50:44 -74.558536 2.7460 BFGS: 43 13:50:44 -74.568657 0.2390 BFGS: 44 13:50:44 -74.571689 0.1607 BFGS: 45 13:50:44 -74.573085 2.4951 BFGS: 46 13:50:44 -74.579516 0.1194 BFGS: 47 13:50:44 -74.585104 0.1102 BFGS: 48 13:50:44 -74.595437 2.1717 BFGS: 49 13:50:44 -74.607722 2.0025 BFGS: 50 13:50:44 -74.630018 1.5355 BFGS: 51 13:50:44 -74.633197 4.9907 BFGS: 52 13:50:44 -74.659745 1.3507 BFGS: 53 13:50:44 -74.660097 2.7046 BFGS: 54 13:50:44 -74.673202 0.9987 BFGS: 55 13:50:44 -74.677378 1.2158 BFGS: 56 13:50:44 -74.683721 1.5312 BFGS: 57 13:50:44 -74.690818 1.8901 BFGS: 58 13:50:44 -74.703813 2.0877 BFGS: 59 13:50:44 -74.721528 1.2072 BFGS: 60 13:50:44 -74.739697 1.1512 BFGS: 61 13:50:44 -74.759267 1.0432 BFGS: 62 13:50:44 -74.769647 0.8800 BFGS: 63 13:50:44 -74.787422 1.5647 BFGS: 64 13:50:44 -74.813033 1.0989 BFGS: 65 13:50:44 -74.829752 1.2090 BFGS: 66 13:50:44 -74.832952 1.0739 BFGS: 67 13:50:44 -74.840164 0.8810 BFGS: 68 13:50:44 -74.844587 0.5461 BFGS: 69 13:50:44 -74.850965 0.4449 BFGS: 70 13:50:44 -74.859167 0.6764 BFGS: 71 13:50:45 -74.866456 0.9709 BFGS: 72 13:50:45 -74.884284 1.4599 BFGS: 73 13:50:45 -74.901851 1.3639 BFGS: 74 13:50:45 -74.905962 1.8095 BFGS: 75 13:50:45 -74.913484 0.5994 BFGS: 76 13:50:45 -74.917861 0.7499 BFGS: 77 13:50:45 -74.920028 1.1965 BFGS: 78 13:50:45 -74.922038 0.6513 BFGS: 79 13:50:45 -74.924262 0.5332 BFGS: 80 13:50:45 -74.925655 0.4316 BFGS: 81 13:50:45 -74.928155 0.4215 BFGS: 82 13:50:45 -74.930028 0.5887 BFGS: 83 13:50:45 -74.931658 0.4979 BFGS: 84 13:50:45 -74.933820 0.4246 BFGS: 85 13:50:45 -74.937838 0.5440 BFGS: 86 13:50:45 -74.940064 0.9991 BFGS: 87 13:50:45 -74.941529 0.6573 BFGS: 88 13:50:45 -74.944732 0.2252 BFGS: 89 13:50:45 -74.946338 0.1687 BFGS: 90 13:50:45 -74.949669 0.3313 BFGS: 91 13:50:45 -74.951680 0.3158 BFGS: 92 13:50:45 -74.954222 0.1882 BFGS: 93 13:50:45 -74.956420 0.3582 BFGS: 94 13:50:45 -74.957990 0.2042 BFGS: 95 13:50:45 -74.957535 0.6552 BFGS: 96 13:50:45 -74.959248 0.2757 BFGS: 97 13:50:45 -74.959916 0.1130 BFGS: 98 13:50:45 -74.958679 0.7865 BFGS: 99 13:50:45 -74.960576 0.1206 BFGS: 100 13:50:45 -74.960885 0.1376 BFGS: 101 13:50:45 -74.961057 0.3686 BFGS: 102 13:50:45 -74.961468 0.1835 BFGS: 103 13:50:45 -74.961598 0.1970 BFGS: 104 13:50:45 -74.961862 0.2243 BFGS: 105 13:50:45 -74.961979 0.2315 BFGS: 106 13:50:45 -74.962341 0.2419 BFGS: 107 13:50:45 -74.962896 0.2407 BFGS: 108 13:50:45 -74.964030 0.2253 BFGS: 109 13:50:45 -74.965932 0.1768 BFGS: 110 13:50:45 -74.969283 0.2586 BFGS: 111 13:50:45 -74.971730 0.7691 BFGS: 112 13:50:45 -74.973359 0.2280 BFGS: 113 13:50:45 -74.973787 0.4093 BFGS: 114 13:50:45 -74.973952 0.2398 BFGS: 115 13:50:45 -74.974095 0.1899 BFGS: 116 13:50:45 -74.974382 0.1786 BFGS: 117 13:50:45 -74.974959 0.1758 BFGS: 118 13:50:46 -74.975699 0.1379 BFGS: 119 13:50:46 -74.976355 0.1861 BFGS: 120 13:50:46 -74.976821 0.0886 BFGS: 121 13:50:46 -74.977164 0.2171 BFGS: 122 13:50:46 -74.977185 0.2159 BFGS: 123 13:50:46 -74.977381 0.1015 BFGS: 124 13:50:46 -74.977424 0.0996 BFGS: 125 13:50:46 -74.977520 0.0937 BFGS: 126 13:50:46 -74.977598 0.1023 BFGS: 127 13:50:46 -74.978086 0.1540 BFGS: 128 13:50:46 -74.978623 0.1764 BFGS: 129 13:50:46 -74.979742 0.2073 BFGS: 130 13:50:46 -74.981155 0.1665 BFGS: 131 13:50:46 -74.982774 0.3266 BFGS: 132 13:50:46 -74.984091 0.6103 BFGS: 133 13:50:46 -74.986448 0.4095 BFGS: 134 13:50:46 -74.987998 0.1995 BFGS: 135 13:50:46 -74.988487 0.5205 BFGS: 136 13:50:46 -74.989321 0.0380 BFGS: 137 13:50:46 -74.989694 0.1524 BFGS: 138 13:50:46 -74.989876 0.1372 BFGS: 139 13:50:46 -74.989914 0.0996 BFGS: 140 13:50:46 -74.989938 0.0966 BFGS: 141 13:50:46 -74.989983 0.0961 BFGS: 142 13:50:46 -74.990014 0.0920 BFGS: 143 13:50:46 -74.990053 0.0978 BFGS: 144 13:50:46 -74.990119 0.0933 BFGS: 145 13:50:46 -74.990267 0.1032 BFGS: 146 13:50:46 -74.990604 0.1276 BFGS: 147 13:50:46 -74.991279 0.1909 BFGS: 148 13:50:46 -74.992249 0.2283 BFGS: 149 13:50:46 -74.993213 0.4065 BFGS: 150 13:50:46 -74.994349 0.3853 BFGS: 151 13:50:46 -74.995394 0.4053 BFGS: 152 13:50:46 -74.995805 0.2943 BFGS: 153 13:50:46 -74.996019 0.2935 BFGS: 154 13:50:46 -74.996110 0.1002 BFGS: 155 13:50:46 -74.996161 0.0592 BFGS: 156 13:50:46 -74.996175 0.0766 BFGS: 157 13:50:46 -74.996182 0.0720 BFGS: 158 13:50:46 -74.996189 0.0604 BFGS: 159 13:50:46 -74.996201 0.0456 BFGS: 160 13:50:46 -74.996230 0.0338 BFGS: 161 13:50:46 -74.996282 0.0349 BFGS: 162 13:50:46 -74.996356 0.0420 BFGS: 163 13:50:46 -74.996415 0.0638 BFGS: 164 13:50:46 -74.996439 0.0760 BFGS: 165 13:50:47 -74.996447 0.0801 BFGS: 166 13:50:47 -74.996453 0.0738 BFGS: 167 13:50:47 -74.996460 0.0714 BFGS: 168 13:50:47 -74.996472 0.0581 BFGS: 169 13:50:47 -74.996501 0.0491 BFGS: 170 13:50:47 -74.996567 0.0522 BFGS: 171 13:50:47 -74.996724 0.0806 BFGS: 172 13:50:47 -74.997013 0.1014 BFGS: 173 13:50:47 -74.997348 0.1140 BFGS: 174 13:50:47 -74.997716 0.1327 BFGS: 175 13:50:47 -74.998133 0.1504 BFGS: 176 13:50:47 -74.998556 0.1426 BFGS: 177 13:50:47 -74.999017 0.0824 BFGS: 178 13:50:47 -74.999301 0.0614 BFGS: 179 13:50:47 -74.999314 0.3164 BFGS: 180 13:50:47 -74.999422 0.0432 BFGS: 181 13:50:47 -74.999434 0.0404 BFGS: 182 13:50:47 -74.999442 0.0602 BFGS: 183 13:50:47 -74.999445 0.0550 BFGS: 184 13:50:47 -74.999448 0.0433 BFGS: 185 13:50:47 -74.999454 0.0503 BFGS: 186 13:50:47 -74.999461 0.0550 BFGS: 187 13:50:47 -74.999475 0.0584 BFGS: 188 13:50:47 -74.999500 0.0638 BFGS: 189 13:50:47 -74.999553 0.0912 BFGS: 190 13:50:47 -74.999665 0.1212 BFGS: 191 13:50:47 -74.999906 0.1388 BFGS: 192 13:50:47 -75.000239 0.1160 BFGS: 193 13:50:47 -75.000663 0.0570 BFGS: 194 13:50:47 -75.001159 0.1114 BFGS: 195 13:50:47 -75.001723 0.0737 BFGS: 196 13:50:47 -75.001271 0.9010 BFGS: 197 13:50:47 -75.002163 0.2448 BFGS: 198 13:50:47 -75.002193 0.1935 BFGS: 199 13:50:47 -75.002366 0.1596 BFGS: 200 13:50:47 -75.002402 0.0762 BFGS: 201 13:50:47 -75.002432 0.0764 BFGS: 202 13:50:47 -75.002538 0.1229 BFGS: 203 13:50:47 -75.002619 0.0803 BFGS: 204 13:50:47 -75.002695 0.1236 BFGS: 205 13:50:47 -75.002739 0.1021 BFGS: 206 13:50:47 -75.002752 0.0395 BFGS: 207 13:50:47 -75.002762 0.0170 BFGS: 208 13:50:47 -75.002768 0.0266 BFGS: 209 13:50:47 -75.002783 0.0342 BFGS: 210 13:50:47 -75.002793 0.0463 BFGS: 211 13:50:48 -75.002812 0.0396 BFGS: 212 13:50:48 -75.002843 0.0703 BFGS: 213 13:50:48 -75.002886 0.0502 BFGS: 214 13:50:48 -75.002987 0.0664 BFGS: 215 13:50:48 -75.003006 0.1295 BFGS: 216 13:50:48 -75.003201 0.1212 BFGS: 217 13:50:48 -75.003466 0.1062 BFGS: 218 13:50:48 -75.003779 0.1143 BFGS: 219 13:50:48 -75.004075 0.1627 BFGS: 220 13:50:48 -75.004666 0.1007 BFGS: 221 13:50:48 -75.004537 0.7179 BFGS: 222 13:50:48 -75.005047 0.1351 BFGS: 223 13:50:48 -75.005241 0.1034 BFGS: 224 13:50:48 -75.005801 0.1073 BFGS: 225 13:50:48 -75.006096 0.1375 BFGS: 226 13:50:48 -75.006297 0.1704 BFGS: 227 13:50:48 -75.006375 0.0765 BFGS: 228 13:50:48 -75.006404 0.0312 BFGS: 229 13:50:48 -75.006411 0.0235 BFGS: 230 13:50:48 -75.006417 0.0253 BFGS: 231 13:50:48 -75.006419 0.0264 BFGS: 232 13:50:48 -75.006421 0.0274 BFGS: 233 13:50:48 -75.006426 0.0276 BFGS: 234 13:50:48 -75.006438 0.0270 BFGS: 235 13:50:48 -75.006456 0.0454 BFGS: 236 13:50:48 -75.006474 0.0632 BFGS: 237 13:50:48 -75.006487 0.0544 BFGS: 238 13:50:48 -75.006493 0.0474 BFGS: 239 13:50:48 -75.006503 0.0451 BFGS: 240 13:50:48 -75.006518 0.0535 BFGS: 241 13:50:48 -75.006540 0.0795 BFGS: 242 13:50:48 -75.006570 0.1087 BFGS: 243 13:50:48 -75.006629 0.1191 BFGS: 244 13:50:48 -75.006741 0.1024 BFGS: 245 13:50:48 -75.006930 0.1316 BFGS: 246 13:50:48 -75.007186 0.1183 BFGS: 247 13:50:48 -75.007358 0.3763 BFGS: 248 13:50:48 -75.007426 0.0438 BFGS: 249 13:50:48 -75.007554 0.0914 BFGS: 250 13:50:48 -75.007614 0.1516 BFGS: 251 13:50:48 -75.007658 0.1221 BFGS: 252 13:50:48 -75.007699 0.0775 BFGS: 253 13:50:48 -75.007723 0.0363 BFGS: 254 13:50:48 -75.007728 0.0180 BFGS: 255 13:50:48 -75.007729 0.0198 BFGS: 256 13:50:49 -75.007729 0.0240 BFGS: 257 13:50:49 -75.007729 0.0192 BFGS: 258 13:50:49 -75.007729 0.0190 BFGS: 259 13:50:49 -75.007729 0.0180 BFGS: 260 13:50:49 -75.007729 0.0176 BFGS: 261 13:50:49 -75.007730 0.0167 BFGS: 262 13:50:49 -75.007730 0.0188 BFGS: 263 13:50:49 -75.007732 0.0237 BFGS: 264 13:50:49 -75.007737 0.0304 BFGS: 265 13:50:49 -75.007751 0.0398 BFGS: 266 13:50:49 -75.007785 0.0509 BFGS: 267 13:50:49 -75.007865 0.0598 BFGS: 268 13:50:49 -75.008023 0.0759 BFGS: 269 13:50:49 -75.008244 0.0903 BFGS: 270 13:50:49 -75.008512 0.2632 BFGS: 271 13:50:49 -75.008701 0.2206 BFGS: 272 13:50:49 -75.008833 0.2042 BFGS: 273 13:50:49 -75.008814 0.1426 BFGS: 274 13:50:49 -75.008891 0.0774 BFGS: 275 13:50:49 -75.008907 0.1436 BFGS: 276 13:50:49 -75.008932 0.0961 BFGS: 277 13:50:49 -75.008979 0.0625 BFGS: 278 13:50:49 -75.009002 0.0118 BFGS: 279 13:50:49 -75.009004 0.1261 BFGS: 280 13:50:49 -75.009022 0.0184 BFGS: 281 13:50:49 -75.009026 0.0084 BFGS: 282 13:50:49 -75.009028 0.0199 BFGS: 283 13:50:49 -75.009028 0.0022 BFGS: 284 13:50:49 -75.009029 0.0028 BFGS: 285 13:50:49 -75.009029 0.0020 BFGS: 286 13:50:49 -75.009029 0.0010 BFGS: 287 13:50:49 -75.009029 0.0001 BFGS: 288 13:50:49 -75.009029 0.0000 BFGS: 289 13:50:49 -75.009029 0.0000 BFGS: 290 13:50:49 -75.009029 0.0000 BFGS: 291 13:50:49 -75.009029 0.0000 BFGS: 292 13:50:49 -75.009029 0.0000 BFGS: 293 13:50:49 -75.009029 0.0000 BFGS: 294 13:50:49 -75.009029 0.0000 Minimization converged after 294 steps. Maximum force component: 4.600952599058014e-09 eV/Angstrom Maximum stress component: 6.341920949636255e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.35104297 0.43509778 0.14311513] [0.14895703 0.56490222 0.64311513] [0.64895703 0.93509778 0.35688487] [0.85104297 0.06490222 0.85688487] [0.06876065 0.4706809 0.14997608] [0.43123935 0.5293191 0.64997608] [0.93123935 0.9706809 0.35002392] [0.56876065 0.0293191 0.85002392] [0.02564257 0.64277532 0.14101551] [0.47435743 0.35722468 0.64101551] [0.97435743 0.14277532 0.35898449] [0.52564257 0.85722468 0.85898449] [0.47936557 0.43837374 0.26743649] [0.02063443 0.56162626 0.76743649] [0.52063443 0.93837374 0.23256351] [0.97936557 0.06162626 0.73256351] [0.45322903 0.39141676 0.01433891] [0.04677097 0.60858324 0.51433891] [0.54677097 0.89141676 0.48566109] [0.95322903 0.10858324 0.98566109]] cellpar = Cell([5.345216308624509, 6.662903575516934, 8.829990645657672]) forces = [[-3.04535742e-09 -2.83032904e-10 -1.36636332e-09] [ 3.04535742e-09 2.83032904e-10 -1.36636332e-09] [ 3.04535742e-09 -2.83032904e-10 1.36636332e-09] [-3.04535742e-09 2.83032904e-10 1.36636332e-09] [ 8.38985938e-10 4.60095260e-09 -5.32221885e-10] [-8.38985938e-10 -4.60095260e-09 -5.32221885e-10] [-8.38985938e-10 4.60095260e-09 5.32221885e-10] [ 8.38985938e-10 -4.60095260e-09 5.32221885e-10] [ 3.45127331e-10 -4.39758490e-09 3.35975403e-10] [-3.45127331e-10 4.39758490e-09 3.35975403e-10] [-3.45127331e-10 -4.39758490e-09 -3.35975403e-10] [ 3.45127331e-10 4.39758490e-09 -3.35975403e-10] [ 1.50412230e-09 4.67649438e-11 2.06525376e-09] [-1.50412230e-09 -4.67649438e-11 2.06525376e-09] [-1.50412230e-09 4.67649438e-11 -2.06525376e-09] [ 1.50412230e-09 -4.67649438e-11 -2.06525376e-09] [ 3.15410087e-10 6.21927647e-11 -5.73285075e-10] [-3.15410087e-10 -6.21927647e-11 -5.73285075e-10] [-3.15410087e-10 6.21927647e-11 5.73285075e-10] [ 3.15410087e-10 -6.21927647e-11 5.73285075e-10]] stress = [ 1.21256546e-11 6.34192095e-11 -2.97564199e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.6563424699700837 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1