element(s): ['N'] AFLOW prototype label: A_hR16_167_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['10.142266', '1.350768', '0.040610934', '0.22669274', '0.058986122', '0.54148134'] Parameter values for parameter set 1: ['9.8145673', '1.3690471', '0.95856322', '0.93964842', '0.77302193', '0.45675368'] model name: Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0. 0. 0.04061093] [0.95097267 0.73423873 0.27572007]] spacegroup = 167 cell = [[10.1423, 0, 0], [-5.07115, 8.7834894528029, 0], [0, 0, 13.6998]] ========================================= Step Time Energy fmax BFGS: 0 11:51:08 -186.998171 3.546824 BFGS: 1 11:51:08 -172.233572 20.207075 BFGS: 2 11:51:08 -188.082699 2.479632 BFGS: 3 11:51:09 -188.383052 2.755615 BFGS: 4 11:51:09 -188.740994 2.895313 BFGS: 5 11:51:09 -189.077026 3.136417 BFGS: 6 11:51:10 -189.379398 3.306696 BFGS: 7 11:51:10 -189.670967 3.288973 BFGS: 8 11:51:10 -192.138759 7.114687 BFGS: 9 11:51:11 -192.788575 5.871677 BFGS: 10 11:51:11 -193.291203 5.016340 BFGS: 11 11:51:11 -189.740199 10.664721 BFGS: 12 11:51:12 -191.663066 9.653001 BFGS: 13 11:51:12 -190.456332 3.657478 BFGS: 14 11:51:13 -191.215739 4.792862 BFGS: 15 11:51:13 -193.156649 6.376357 BFGS: 16 11:51:13 -194.213242 2.258527 BFGS: 17 11:51:14 -194.308882 2.815907 BFGS: 18 11:51:14 -194.535320 2.921194 BFGS: 19 11:51:14 -194.792465 3.018664 BFGS: 20 11:51:15 -195.060044 3.073486 BFGS: 21 11:51:15 -195.335479 3.110034 BFGS: 22 11:51:15 -195.616742 3.135756 BFGS: 23 11:51:16 -195.902348 3.160823 BFGS: 24 11:51:16 -196.191170 3.306834 BFGS: 25 11:51:17 -196.482280 3.433297 BFGS: 26 11:51:17 -196.774844 3.542779 BFGS: 27 11:51:18 -197.068075 3.636859 BFGS: 28 11:51:18 -197.361209 3.716573 BFGS: 29 11:51:18 -197.653513 3.782676 BFGS: 30 11:51:19 -197.944300 3.835807 BFGS: 31 11:51:19 -198.232950 3.876582 BFGS: 32 11:51:20 -198.518928 3.905662 BFGS: 33 11:51:20 -198.801795 3.923769 BFGS: 34 11:51:21 -199.081218 3.931698 BFGS: 35 11:51:21 -199.356956 3.930300 BFGS: 36 11:51:21 -199.628859 3.920466 BFGS: 37 11:51:22 -199.896854 3.903105 BFGS: 38 11:51:22 -200.160927 3.879116 BFGS: 39 11:51:23 -200.421111 3.849375 BFGS: 40 11:51:23 -200.677476 3.814713 BFGS: 41 11:51:23 -200.930116 3.775907 BFGS: 42 11:51:24 -201.179139 3.733672 BFGS: 43 11:51:24 -201.424666 3.688659 BFGS: 44 11:51:24 -201.666820 3.641451 BFGS: 45 11:51:25 -201.905726 3.592566 BFGS: 46 11:51:25 -202.141507 3.542461 BFGS: 47 11:51:26 -202.374285 3.491533 BFGS: 48 11:51:26 -202.604175 3.440128 BFGS: 49 11:51:26 -202.831289 3.388541 BFGS: 50 11:51:27 -203.055734 3.337023 BFGS: 51 11:51:27 -203.277611 3.285789 BFGS: 52 11:51:28 -203.497015 3.235016 BFGS: 53 11:51:28 -203.714037 3.184854 BFGS: 54 11:51:28 -203.928762 3.135425 BFGS: 55 11:51:29 -204.141271 3.086829 BFGS: 56 11:51:29 -204.351639 3.039142 BFGS: 57 11:51:29 -204.559937 2.992424 BFGS: 58 11:51:30 -204.766231 2.946720 BFGS: 59 11:51:30 -204.970584 2.902061 BFGS: 60 11:51:31 -205.173055 2.858468 BFGS: 61 11:51:31 -205.373697 2.815951 BFGS: 62 11:51:31 -205.572564 2.774511 BFGS: 63 11:51:32 -205.769703 2.734143 BFGS: 64 11:51:32 -205.965160 2.694836 BFGS: 65 11:51:33 -206.158979 2.656574 BFGS: 66 11:51:33 -206.351198 2.619340 BFGS: 67 11:51:33 -206.541857 2.583109 BFGS: 68 11:51:34 -206.730991 2.547857 BFGS: 69 11:51:34 -206.918633 2.513558 BFGS: 70 11:51:35 -207.104817 2.480184 BFGS: 71 11:51:35 -207.289570 2.447708 BFGS: 72 11:51:35 -207.472923 2.424976 BFGS: 73 11:51:36 -207.654901 2.404746 BFGS: 74 11:51:36 -207.835530 2.384700 BFGS: 75 11:51:36 -208.014833 2.364836 BFGS: 76 11:51:37 -208.192832 2.345154 BFGS: 77 11:51:37 -208.369549 2.325651 BFGS: 78 11:51:38 -208.545005 2.306326 BFGS: 79 11:51:38 -208.719217 2.287176 BFGS: 80 11:51:38 -208.892205 2.268199 BFGS: 81 11:51:39 -209.063985 2.249394 BFGS: 82 11:51:39 -209.234574 2.230758 BFGS: 83 11:51:40 -209.403988 2.212288 BFGS: 84 11:51:40 -209.572241 2.193983 BFGS: 85 11:51:41 -209.739348 2.175839 BFGS: 86 11:51:41 -209.905321 2.157855 BFGS: 87 11:51:42 -210.070175 2.140028 BFGS: 88 11:51:42 -210.233922 2.122356 BFGS: 89 11:51:43 -210.396573 2.104837 BFGS: 90 11:51:43 -210.558141 2.087469 BFGS: 91 11:51:44 -210.718635 2.070248 BFGS: 92 11:51:44 -210.878068 2.053174 BFGS: 93 11:51:45 -211.036448 2.036244 BFGS: 94 11:51:45 -211.193787 2.019457 BFGS: 95 11:51:45 -211.350093 2.002809 BFGS: 96 11:51:46 -211.505375 1.986299 BFGS: 97 11:51:46 -211.659644 1.969926 BFGS: 98 11:51:47 -211.812906 1.953687 BFGS: 99 11:51:47 -211.965172 1.937580 BFGS: 100 11:51:48 -212.116448 1.921605 BFGS: 101 11:51:48 -212.266743 1.905759 BFGS: 102 11:51:49 -212.416065 1.890041 BFGS: 103 11:51:49 -212.564421 1.874449 BFGS: 104 11:51:49 -212.711819 1.858982 BFGS: 105 11:51:50 -212.858265 1.843638 BFGS: 106 11:51:50 -213.003768 1.828415 BFGS: 107 11:51:51 -213.148333 1.813314 BFGS: 108 11:51:51 -213.291967 1.798331 BFGS: 109 11:51:52 -213.434677 1.783467 BFGS: 110 11:51:52 -213.576470 1.768719 BFGS: 111 11:51:52 -213.717352 1.754087 BFGS: 112 11:51:53 -213.857329 1.739571 BFGS: 113 11:51:53 -213.996407 1.725167 BFGS: 114 11:51:54 -214.134593 1.710877 BFGS: 115 11:51:54 -214.271893 1.696699 BFGS: 116 11:51:55 -214.408311 1.682631 BFGS: 117 11:51:55 -214.543855 1.668673 BFGS: 118 11:51:56 -214.678531 1.654825 BFGS: 119 11:51:56 -214.812343 1.641084 BFGS: 120 11:51:56 -214.945297 1.627451 BFGS: 121 11:51:57 -215.077400 1.613925 BFGS: 122 11:51:57 -215.208656 1.600505 BFGS: 123 11:51:58 -215.339071 1.587191 BFGS: 124 11:51:58 -215.468650 1.573980 BFGS: 125 11:51:59 -215.597399 1.560874 BFGS: 126 11:51:59 -215.725322 1.547871 BFGS: 127 11:52:00 -215.852425 1.534970 BFGS: 128 11:52:00 -215.978714 1.522171 BFGS: 129 11:52:01 -216.104192 1.509472 BFGS: 130 11:52:01 -216.228865 1.496873 BFGS: 131 11:52:02 -216.352738 1.484374 BFGS: 132 11:52:02 -216.475816 1.471973 BFGS: 133 11:52:03 -216.598103 1.459669 BFGS: 134 11:52:04 -216.719605 1.447462 BFGS: 135 11:52:04 -216.840325 1.435351 BFGS: 136 11:52:05 -216.960270 1.423336 BFGS: 137 11:52:05 -217.079443 1.411415 BFGS: 138 11:52:06 -217.197848 1.399587 BFGS: 139 11:52:06 -217.315491 1.387852 BFGS: 140 11:52:07 -217.432376 1.376209 BFGS: 141 11:52:07 -217.548508 1.364658 BFGS: 142 11:52:08 -217.663890 1.353197 BFGS: 143 11:52:08 -217.778528 1.341825 BFGS: 144 11:52:09 -217.892425 1.330543 BFGS: 145 11:52:09 -218.005585 1.319348 BFGS: 146 11:52:10 -218.118014 1.308241 BFGS: 147 11:52:11 -218.229715 1.297221 BFGS: 148 11:52:11 -218.340693 1.286286 BFGS: 149 11:52:12 -218.450951 1.275437 BFGS: 150 11:52:13 -218.560493 1.264672 BFGS: 151 11:52:13 -218.669325 1.253990 BFGS: 152 11:52:14 -218.777449 1.243392 BFGS: 153 11:52:15 -218.884870 1.232876 BFGS: 154 11:52:15 -218.991591 1.222442 BFGS: 155 11:52:16 -219.097618 1.212089 BFGS: 156 11:52:17 -219.202952 1.201816 BFGS: 157 11:52:17 -219.307600 1.191623 BFGS: 158 11:52:18 -219.411563 1.181509 BFGS: 159 11:52:18 -219.514846 1.171474 BFGS: 160 11:52:19 -219.617453 1.161517 BFGS: 161 11:52:19 -219.719388 1.151637 BFGS: 162 11:52:20 -219.820654 1.141834 BFGS: 163 11:52:20 -219.921254 1.132107 BFGS: 164 11:52:21 -220.021193 1.122456 BFGS: 165 11:52:22 -220.120474 1.112880 BFGS: 166 11:52:22 -220.219101 1.103378 BFGS: 167 11:52:23 -220.317077 1.093950 BFGS: 168 11:52:23 -220.414405 1.084596 BFGS: 169 11:52:24 -220.511090 1.075314 BFGS: 170 11:52:24 -220.607135 1.066105 BFGS: 171 11:52:25 -220.702543 1.056967 BFGS: 172 11:52:26 -220.797317 1.047902 BFGS: 173 11:52:26 -220.891464 1.038916 BFGS: 174 11:52:27 -220.984985 1.030009 BFGS: 175 11:52:27 -221.077885 1.021182 BFGS: 176 11:52:28 -221.170167 1.012432 BFGS: 177 11:52:28 -221.261837 1.003758 BFGS: 178 11:52:29 -221.352897 0.995159 BFGS: 179 11:52:29 -221.443352 0.986634 BFGS: 180 11:52:30 -221.533206 0.978181 BFGS: 181 11:52:31 -221.622462 0.969801 BFGS: 182 11:52:31 -221.711126 0.961492 BFGS: 183 11:52:32 -221.799199 0.953253 BFGS: 184 11:52:32 -221.886687 0.945083 BFGS: 185 11:52:33 -221.973592 0.936981 BFGS: 186 11:52:33 -222.059918 0.928948 BFGS: 187 11:52:34 -222.145670 0.920985 BFGS: 188 11:52:34 -222.230850 0.913099 BFGS: 189 11:52:35 -222.315463 0.905293 BFGS: 190 11:52:36 -222.399512 0.897573 BFGS: 191 11:52:36 -222.483003 0.889943 BFGS: 192 11:52:37 -222.565938 0.882407 BFGS: 193 11:52:37 -222.648324 0.874969 BFGS: 194 11:52:38 -222.730163 0.867633 BFGS: 195 11:52:38 -222.811461 0.860400 BFGS: 196 11:52:39 -222.892223 0.853275 BFGS: 197 11:52:39 -222.972454 0.846259 BFGS: 198 11:52:40 -223.052158 0.839355 BFGS: 199 11:52:41 -223.131341 0.832563 BFGS: 200 11:52:41 -223.210009 0.825885 BFGS: 201 11:52:42 -223.288166 0.819321 BFGS: 202 11:52:42 -223.365818 0.812873 BFGS: 203 11:52:43 -223.442971 0.806541 BFGS: 204 11:52:43 -223.519630 0.800323 BFGS: 205 11:52:44 -223.595802 0.794220 BFGS: 206 11:52:44 -223.671492 0.788231 BFGS: 207 11:52:45 -223.746706 0.782355 BFGS: 208 11:52:45 -223.821450 0.776589 BFGS: 209 11:52:46 -223.895729 0.770932 BFGS: 210 11:52:46 -223.969551 0.765382 BFGS: 211 11:52:47 -224.042920 0.759935 BFGS: 212 11:52:47 -224.115844 0.754589 BFGS: 213 11:52:48 -224.188327 0.749340 BFGS: 214 11:52:48 -224.260375 0.744185 BFGS: 215 11:52:49 -224.331996 0.739119 BFGS: 216 11:52:49 -224.403193 0.734137 BFGS: 217 11:52:50 -224.473974 0.729235 BFGS: 218 11:52:50 -224.544343 0.724408 BFGS: 219 11:52:51 -224.614307 0.719648 BFGS: 220 11:52:51 -224.683871 0.714951 BFGS: 221 11:52:52 -224.753039 0.710309 BFGS: 222 11:52:52 -224.821817 0.705716 BFGS: 223 11:52:53 -224.890209 0.701163 BFGS: 224 11:52:53 -224.958221 0.696644 BFGS: 225 11:52:54 -225.025857 0.692522 BFGS: 226 11:52:54 -225.093121 0.688768 BFGS: 227 11:52:55 -225.160016 0.685099 BFGS: 228 11:52:56 -225.226546 0.681511 BFGS: 229 11:52:56 -225.292714 0.678003 BFGS: 230 11:52:57 -225.358523 0.674573 BFGS: 231 11:52:57 -225.423976 0.671216 BFGS: 232 11:52:58 -225.489074 0.667931 BFGS: 233 11:52:58 -225.553820 0.664713 BFGS: 234 11:52:59 -225.618213 0.661559 BFGS: 235 11:52:59 -225.682254 0.658465 BFGS: 236 11:53:00 -225.745945 0.655425 BFGS: 237 11:53:00 -225.809283 0.652434 BFGS: 238 11:53:00 -225.872267 0.649487 BFGS: 239 11:53:01 -225.934897 0.646578 BFGS: 240 11:53:01 -225.997170 0.643700 BFGS: 241 11:53:02 -226.059081 0.640846 BFGS: 242 11:53:02 -226.120628 0.638003 BFGS: 243 11:53:03 -226.181808 0.635163 BFGS: 244 11:53:03 -226.242615 0.632328 BFGS: 245 11:53:04 -226.303046 0.629500 BFGS: 246 11:53:04 -226.363095 0.626688 BFGS: 247 11:53:05 -226.422758 0.623901 BFGS: 248 11:53:05 -226.482030 0.621151 BFGS: 249 11:53:06 -226.540904 0.618450 BFGS: 250 11:53:06 -226.599376 0.615812 BFGS: 251 11:53:07 -226.657437 0.613249 BFGS: 252 11:53:07 -226.715082 0.610776 BFGS: 253 11:53:08 -226.772303 0.608404 BFGS: 254 11:53:08 -226.829093 0.606147 BFGS: 255 11:53:09 -226.885444 0.604014 BFGS: 256 11:53:09 -226.941347 0.602016 BFGS: 257 11:53:10 -226.996792 0.600162 BFGS: 258 11:53:10 -227.051771 0.598459 BFGS: 259 11:53:11 -227.106273 0.596914 BFGS: 260 11:53:11 -227.160287 0.595531 BFGS: 261 11:53:12 -227.213802 0.594313 BFGS: 262 11:53:12 -227.266806 0.593261 BFGS: 263 11:53:13 -227.319295 0.591006 BFGS: 264 11:53:13 -227.371545 0.583554 BFGS: 265 11:53:14 -227.423546 0.578587 BFGS: 266 11:53:14 -227.475346 0.575141 BFGS: 267 11:53:15 -227.526984 0.573012 BFGS: 268 11:53:16 -227.578496 0.572006 BFGS: 269 11:53:16 -227.629692 0.573689 BFGS: 270 11:53:16 -227.680615 0.577708 BFGS: 271 11:53:17 -227.731324 0.583615 BFGS: 272 11:53:17 -227.781877 0.591004 BFGS: 273 11:53:18 -227.832328 0.599529 BFGS: 274 11:53:18 -227.882729 0.608899 BFGS: 275 11:53:19 -227.933126 0.618872 BFGS: 276 11:53:19 -227.983564 0.629246 BFGS: 277 11:53:20 -228.034081 0.639846 BFGS: 278 11:53:20 -228.084716 0.650527 BFGS: 279 11:53:21 -228.135502 0.661162 BFGS: 280 11:53:21 -228.186470 0.671640 BFGS: 281 11:53:21 -228.237645 0.681864 BFGS: 282 11:53:22 -228.289050 0.691744 BFGS: 283 11:53:22 -228.340704 0.701201 BFGS: 284 11:53:23 -228.392621 0.710159 BFGS: 285 11:53:24 -228.444810 0.718547 BFGS: 286 11:53:24 -228.497273 0.726296 BFGS: 287 11:53:25 -228.550009 0.733342 BFGS: 288 11:53:25 -228.603010 0.739617 BFGS: 289 11:53:26 -228.656263 0.745057 BFGS: 290 11:53:26 -228.709748 0.749598 BFGS: 291 11:53:27 -228.763442 0.753176 BFGS: 292 11:53:27 -228.817315 0.755719 BFGS: 293 11:53:28 -228.871340 0.757099 BFGS: 294 11:53:28 -228.925509 0.756939 BFGS: 295 11:53:29 -228.979830 0.754698 BFGS: 296 11:53:29 -229.034301 0.749944 BFGS: 297 11:53:30 -229.088916 0.742328 BFGS: 298 11:53:30 -229.143664 0.731578 BFGS: 299 11:53:31 -229.198535 0.717490 BFGS: 300 11:53:31 -229.253519 0.699924 BFGS: 301 11:53:32 -229.308607 0.678803 BFGS: 302 11:53:32 -229.363794 0.654106 BFGS: 303 11:53:33 -229.419077 0.625873 BFGS: 304 11:53:33 -229.474458 0.594194 BFGS: 305 11:53:34 -229.529944 0.559219 BFGS: 306 11:53:34 -229.585547 0.521154 BFGS: 307 11:53:35 -229.641283 0.480267 BFGS: 308 11:53:35 -229.697175 0.436907 BFGS: 309 11:53:35 -229.753247 0.393589 BFGS: 310 11:53:36 -229.809531 0.390637 BFGS: 311 11:53:36 -229.866059 0.387651 BFGS: 312 11:53:37 -229.922866 0.384656 BFGS: 313 11:53:38 -229.979988 0.381675 BFGS: 314 11:53:38 -230.037461 0.378725 BFGS: 315 11:53:39 -230.095318 0.375818 BFGS: 316 11:53:39 -230.153589 0.372957 BFGS: 317 11:53:40 -230.212301 0.370140 BFGS: 318 11:53:40 -230.271416 0.367356 BFGS: 319 11:53:41 -230.330728 0.364596 BFGS: 320 11:53:41 -230.390258 0.361829 BFGS: 321 11:53:42 -230.450090 0.397561 BFGS: 322 11:53:42 -230.509983 0.454766 BFGS: 323 11:53:43 -230.569553 0.500633 BFGS: 324 11:53:43 -230.628964 0.537366 BFGS: 325 11:53:44 -230.688138 0.566158 BFGS: 326 11:53:44 -230.747124 0.588331 BFGS: 327 11:53:45 -230.805941 0.604863 BFGS: 328 11:53:45 -230.864543 0.616348 BFGS: 329 11:53:46 -230.922799 0.622696 BFGS: 330 11:53:46 -230.980692 0.625053 BFGS: 331 11:53:47 -231.038173 0.624237 BFGS: 332 11:53:47 -231.095142 0.620676 BFGS: 333 11:53:48 -231.151466 0.614560 BFGS: 334 11:53:48 -231.206977 0.605926 BFGS: 335 11:53:49 -231.261485 0.594704 BFGS: 336 11:53:49 -231.314771 0.580753 BFGS: 337 11:53:50 -231.366592 0.563876 BFGS: 338 11:53:50 -231.416682 0.543838 BFGS: 339 11:53:50 -231.464750 0.520370 BFGS: 340 11:53:51 -231.510485 0.493175 BFGS: 341 11:53:51 -231.553549 0.461929 BFGS: 342 11:53:52 -231.593586 0.426286 BFGS: 343 11:53:52 -231.630217 0.385872 BFGS: 344 11:53:53 -231.663045 0.340286 BFGS: 345 11:53:53 -231.692115 0.303752 BFGS: 346 11:53:54 -231.720477 0.283857 BFGS: 347 11:53:54 -231.748866 0.267962 BFGS: 348 11:53:55 -231.777226 0.255288 BFGS: 349 11:53:55 -231.805519 0.244640 BFGS: 350 11:53:56 -231.833719 0.235319 BFGS: 351 11:53:56 -231.861810 0.226877 BFGS: 352 11:53:57 -231.889783 0.219029 BFGS: 353 11:53:57 -231.917630 0.211592 BFGS: 354 11:53:58 -231.945349 0.204451 BFGS: 355 11:53:58 -231.972938 0.197534 BFGS: 356 11:53:58 -232.000397 0.192308 BFGS: 357 11:53:59 -232.027725 0.191201 BFGS: 358 11:53:59 -232.054922 0.190094 BFGS: 359 11:54:00 -232.081989 0.188981 BFGS: 360 11:54:00 -232.108926 0.187857 BFGS: 361 11:54:01 -232.135733 0.186717 BFGS: 362 11:54:01 -232.162410 0.185555 BFGS: 363 11:54:02 -232.188956 0.184366 BFGS: 364 11:54:02 -232.215369 0.183146 BFGS: 365 11:54:03 -232.241644 0.181888 BFGS: 366 11:54:04 -232.267779 0.180588 BFGS: 367 11:54:04 -232.293770 0.179240 BFGS: 368 11:54:05 -232.319614 0.177838 BFGS: 369 11:54:05 -232.345307 0.176376 BFGS: 370 11:54:06 -232.370844 0.174847 BFGS: 371 11:54:07 -232.396219 0.173245 BFGS: 372 11:54:07 -232.421426 0.171561 BFGS: 373 11:54:08 -232.446460 0.169791 BFGS: 374 11:54:09 -232.471313 0.167949 BFGS: 375 11:54:09 -232.495986 0.166061 BFGS: 376 11:54:10 -232.520482 0.164149 BFGS: 377 11:54:10 -232.544810 0.162238 BFGS: 378 11:54:11 -232.568986 0.160346 BFGS: 379 11:54:11 -232.593027 0.158493 BFGS: 380 11:54:12 -232.616958 0.156697 BFGS: 381 11:54:12 -232.640805 0.154974 BFGS: 382 11:54:13 -232.664602 0.153337 BFGS: 383 11:54:13 -232.688385 0.151799 BFGS: 384 11:54:14 -232.712192 0.150371 BFGS: 385 11:54:14 -232.736065 0.149062 BFGS: 386 11:54:15 -232.760030 0.147875 BFGS: 387 11:54:15 -232.784168 0.146807 BFGS: 388 11:54:16 -232.808564 0.145856 BFGS: 389 11:54:16 -232.833312 0.152243 BFGS: 390 11:54:17 -232.858517 0.168130 BFGS: 391 11:54:17 -232.884295 0.187042 BFGS: 392 11:54:18 -232.910777 0.209283 BFGS: 393 11:54:18 -232.938111 0.235139 BFGS: 394 11:54:19 -232.966459 0.264871 BFGS: 395 11:54:20 -232.996007 0.298707 BFGS: 396 11:54:20 -233.027437 0.336677 BFGS: 397 11:54:21 -233.061459 0.378653 BFGS: 398 11:54:21 -233.098438 0.424170 BFGS: 399 11:54:22 -233.138774 0.472862 BFGS: 400 11:54:22 -233.182899 0.524297 BFGS: 401 11:54:23 -233.231260 0.577961 BFGS: 402 11:54:23 -233.284293 0.633222 BFGS: 403 11:54:24 -233.342388 0.689285 BFGS: 404 11:54:24 -233.405822 0.745149 BFGS: 405 11:54:25 -233.474684 0.799555 BFGS: 406 11:54:25 -233.548761 0.850943 BFGS: 407 11:54:26 -233.627417 0.897429 BFGS: 408 11:54:26 -233.709466 0.936793 BFGS: 409 11:54:27 -233.793078 0.966501 BFGS: 410 11:54:27 -233.875675 0.976443 BFGS: 411 11:54:28 -233.955407 0.965800 BFGS: 412 11:54:28 -234.030129 0.930772 BFGS: 413 11:54:29 -234.097432 0.865928 BFGS: 414 11:54:30 -234.154713 0.764303 BFGS: 415 11:54:30 -234.199269 0.616676 BFGS: 416 11:54:31 -234.228424 0.408895 BFGS: 417 11:54:32 -234.239682 0.110026 BFGS: 418 11:54:32 -234.239981 0.026223 BFGS: 419 11:54:33 -234.240000 0.001935 BFGS: 420 11:54:33 -234.240000 0.000178 BFGS: 421 11:54:34 -234.240000 0.000001 BFGS: 422 11:54:34 -234.240000 0.000000 Minimization converged after 422 steps. Maximum force component: 4.176745961438479e-09 eV/Angstrom Maximum stress component: 2.3337071787230435e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[3.19504388e-32 0.00000000e+00 2.82267076e-02] [1.00000000e+00 0.00000000e+00 4.71773292e-01] [6.66666667e-01 3.33333333e-01 3.61560041e-01] [6.66666667e-01 3.33333333e-01 8.05106626e-01] [3.33333333e-01 6.66666667e-01 6.94893374e-01] [3.33333333e-01 6.66666667e-01 1.38439959e-01] [0.00000000e+00 1.01119085e-16 9.71773292e-01] [3.88342398e-17 1.01119085e-16 5.28226708e-01] [6.66666667e-01 3.33333333e-01 3.05106626e-01] [6.66666667e-01 3.33333333e-01 8.61560041e-01] [3.33333333e-01 6.66666667e-01 6.38439959e-01] [3.33333333e-01 6.66666667e-01 1.94893374e-01] [9.69225915e-01 7.35693570e-01 2.70821577e-01] [2.64306430e-01 2.33532345e-01 2.70821577e-01] [7.66467655e-01 3.07740847e-02 2.70821577e-01] [7.35693570e-01 9.69225915e-01 2.29178423e-01] [2.33532345e-01 2.64306430e-01 2.29178423e-01] [3.07740847e-02 7.66467655e-01 2.29178423e-01] [6.35892582e-01 6.90269032e-02 6.04154910e-01] [9.30973097e-01 5.66865679e-01 6.04154910e-01] [4.33134321e-01 3.64107418e-01 6.04154910e-01] [4.02360237e-01 3.02559249e-01 5.62511757e-01] [9.00199012e-01 5.97639763e-01 5.62511757e-01] [6.97440751e-01 9.98009879e-02 5.62511757e-01] [3.02559249e-01 4.02360237e-01 9.37488243e-01] [5.97639763e-01 9.00199012e-01 9.37488243e-01] [9.98009879e-02 6.97440751e-01 9.37488243e-01] [6.90269032e-02 6.35892582e-01 8.95845090e-01] [5.66865679e-01 9.30973097e-01 8.95845090e-01] [3.64107418e-01 4.33134321e-01 8.95845090e-01] [3.07740847e-02 2.64306430e-01 7.29178423e-01] [7.35693570e-01 7.66467655e-01 7.29178423e-01] [2.33532345e-01 9.69225915e-01 7.29178423e-01] [2.64306430e-01 3.07740847e-02 7.70821577e-01] [7.66467655e-01 7.35693570e-01 7.70821577e-01] [9.69225915e-01 2.33532345e-01 7.70821577e-01] [6.97440751e-01 5.97639763e-01 6.25117566e-02] [4.02360237e-01 9.98009879e-02 6.25117566e-02] [9.00199012e-01 3.02559249e-01 6.25117566e-02] [9.30973097e-01 3.64107418e-01 1.04154910e-01] [4.33134321e-01 6.90269032e-02 1.04154910e-01] [6.35892582e-01 5.66865679e-01 1.04154910e-01] [3.64107418e-01 9.30973097e-01 3.95845090e-01] [6.90269032e-02 4.33134321e-01 3.95845090e-01] [5.66865679e-01 6.35892582e-01 3.95845090e-01] [5.97639763e-01 6.97440751e-01 4.37488243e-01] [9.98009879e-02 4.02360237e-01 4.37488243e-01] [3.02559249e-01 9.00199012e-01 4.37488243e-01]] cellpar = Cell([[13.933650767611512, -5.3211594161021297e-17, 1.369271922515337e-31], [-6.966825383805756, 12.066895532212115, 1.6463974903020182e-31], [1.8735782340794426e-31, 1.1110599982345124e-30, 19.485090048118114]]) forces = [[ 4.73929166e-42 2.87409370e-40 2.34118798e-09] [-2.25115657e-41 -8.73232392e-41 -2.34118798e-09] [ 4.02838398e-41 2.25844406e-40 2.34118798e-09] [ 6.85713388e-41 -1.18105721e-40 -2.34118798e-09] [ 3.13977027e-41 1.79670684e-40 2.34118798e-09] [ 4.53449568e-41 -1.02714480e-40 -2.34118798e-09] [-4.73929166e-42 -2.87409370e-40 -2.34118798e-09] [ 2.25115657e-41 8.73232392e-41 2.34118798e-09] [-4.02838398e-41 -2.25844406e-40 -2.34118798e-09] [-6.85713388e-41 1.18105721e-40 2.34118798e-09] [-3.13977027e-41 -1.79670684e-40 -2.34118798e-09] [-4.53449568e-41 1.02714480e-40 2.34118798e-09] [-3.31080340e-09 -1.91149324e-09 4.17674596e-09] [ 3.31080340e-09 -1.91149324e-09 4.17674596e-09] [-7.06055849e-25 3.82298647e-09 4.17674596e-09] [ 7.06055849e-25 -3.82298647e-09 -4.17674596e-09] [-3.31080340e-09 1.91149324e-09 -4.17674596e-09] [ 3.31080340e-09 1.91149324e-09 -4.17674596e-09] [-3.31080340e-09 -1.91149324e-09 4.17674596e-09] [ 3.31080340e-09 -1.91149324e-09 4.17674596e-09] [ 6.77108883e-26 3.82298647e-09 4.17674596e-09] [-6.77108883e-26 -3.82298647e-09 -4.17674596e-09] [-3.31080340e-09 1.91149324e-09 -4.17674596e-09] [ 3.31080340e-09 1.91149324e-09 -4.17674596e-09] [-3.31080340e-09 -1.91149324e-09 4.17674596e-09] [ 3.31080340e-09 -1.91149324e-09 4.17674596e-09] [-1.01281840e-24 3.82298647e-09 4.17674596e-09] [ 1.01281840e-24 -3.82298647e-09 -4.17674596e-09] [-3.31080340e-09 1.91149324e-09 -4.17674596e-09] [ 3.31080340e-09 1.91149324e-09 -4.17674596e-09] [ 3.31080340e-09 1.91149324e-09 -4.17674596e-09] [-3.31080340e-09 1.91149324e-09 -4.17674596e-09] [ 7.06055849e-25 -3.82298647e-09 -4.17674596e-09] [-7.06055849e-25 3.82298647e-09 4.17674596e-09] [ 3.31080340e-09 -1.91149324e-09 4.17674596e-09] [-3.31080340e-09 -1.91149324e-09 4.17674596e-09] [ 3.31080340e-09 1.91149324e-09 -4.17674596e-09] [-3.31080340e-09 1.91149324e-09 -4.17674596e-09] [ 1.06623228e-24 -3.82298647e-09 -4.17674596e-09] [-1.06623228e-24 3.82298647e-09 4.17674596e-09] [ 3.31080340e-09 -1.91149324e-09 4.17674596e-09] [-3.31080340e-09 -1.91149324e-09 4.17674596e-09] [ 3.31080340e-09 1.91149324e-09 -4.17674596e-09] [-3.31080340e-09 1.91149324e-09 -4.17674596e-09] [ 5.99228097e-25 -3.82298647e-09 -4.17674596e-09] [-5.99228097e-25 3.82298647e-09 4.17674596e-09] [ 3.31080340e-09 -1.91149324e-09 4.17674596e-09] [-3.31080340e-09 -1.91149324e-09 4.17674596e-09]] stress = [-7.79997194e-12 -7.79997194e-12 -2.33370718e-11 2.98229047e-33 -4.83576179e-43 -5.61692780e-28] energy per atom = -4.87999999459693 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0. 0. 0.95856322] [0.73361234 0.95011941 0.72314134]] spacegroup = 167 cell = [[9.8146, 0, 0], [-4.9073, 8.4996929279828, 0], [0, 0, 13.4366]] ========================================= Step Time Energy fmax BFGS: 0 11:55:07 -176.908457 5.619205 BFGS: 1 11:55:07 -170.046353 11.108663 BFGS: 2 11:55:08 -179.992202 6.934924 BFGS: 3 11:55:08 -177.477892 4.067191 BFGS: 4 11:55:09 -177.851263 3.142024 BFGS: 5 11:55:09 -178.425888 3.590461 BFGS: 6 11:55:10 -178.825949 3.599002 BFGS: 7 11:55:10 -179.199848 3.596459 BFGS: 8 11:55:11 -179.572406 3.583693 BFGS: 9 11:55:12 -179.944632 3.566613 BFGS: 10 11:55:12 -180.316800 3.546856 BFGS: 11 11:55:13 -180.688785 3.525372 BFGS: 12 11:55:13 -181.060419 3.502715 BFGS: 13 11:55:13 -181.431545 3.479247 BFGS: 14 11:55:14 -181.802035 3.455221 BFGS: 15 11:55:14 -182.171802 3.430816 BFGS: 16 11:55:15 -182.540795 3.406162 BFGS: 17 11:55:15 -182.908998 3.381353 BFGS: 18 11:55:16 -183.276427 3.356456 BFGS: 19 11:55:16 -183.643123 3.331520 BFGS: 20 11:55:17 -184.009149 3.306580 BFGS: 21 11:55:17 -184.374585 3.281660 BFGS: 22 11:55:18 -184.739521 3.256777 BFGS: 23 11:55:18 -185.104054 3.231943 BFGS: 24 11:55:19 -185.468282 3.207170 BFGS: 25 11:55:19 -185.832298 3.182468 BFGS: 26 11:55:20 -186.196184 3.157850 BFGS: 27 11:55:20 -186.560009 3.133330 BFGS: 28 11:55:21 -186.923817 3.108927 BFGS: 29 11:55:21 -187.287628 3.084663 BFGS: 30 11:55:22 -187.651434 3.060566 BFGS: 31 11:55:22 -188.015193 3.036665 BFGS: 32 11:55:23 -188.378824 3.012997 BFGS: 33 11:55:23 -188.742210 2.989598 BFGS: 34 11:55:24 -189.105194 2.966510 BFGS: 35 11:55:24 -189.467572 2.943771 BFGS: 36 11:55:25 -189.829102 2.921422 BFGS: 37 11:55:25 -190.189498 2.899499 BFGS: 38 11:55:26 -190.548434 2.878036 BFGS: 39 11:55:26 -190.905555 2.857058 BFGS: 40 11:55:27 -191.260478 2.836585 BFGS: 41 11:55:27 -191.612807 2.816628 BFGS: 42 11:55:28 -191.962144 2.797185 BFGS: 43 11:55:28 -192.308100 2.778248 BFGS: 44 11:55:29 -192.650309 2.759797 BFGS: 45 11:55:29 -192.988440 2.741804 BFGS: 46 11:55:30 -193.322206 2.724232 BFGS: 47 11:55:31 -193.651372 2.707041 BFGS: 48 11:55:31 -193.975756 2.690184 BFGS: 49 11:55:32 -194.295235 2.673614 BFGS: 50 11:55:32 -194.609742 2.657284 BFGS: 51 11:55:33 -194.919259 2.641149 BFGS: 52 11:55:33 -195.223815 2.625166 BFGS: 53 11:55:34 -195.523479 2.609296 BFGS: 54 11:55:34 -195.818351 2.593507 BFGS: 55 11:55:35 -196.108558 2.577768 BFGS: 56 11:55:35 -196.394247 2.562055 BFGS: 57 11:55:36 -196.675575 2.546348 BFGS: 58 11:55:36 -196.952710 2.530631 BFGS: 59 11:55:37 -197.225822 2.514890 BFGS: 60 11:55:37 -197.495082 2.499113 BFGS: 61 11:55:38 -197.760658 2.483290 BFGS: 62 11:55:39 -198.022713 2.467419 BFGS: 63 11:55:39 -198.281405 2.451499 BFGS: 64 11:55:40 -198.536882 2.435530 BFGS: 65 11:55:40 -198.789287 2.419514 BFGS: 66 11:55:41 -199.038754 2.403454 BFGS: 67 11:55:41 -199.285409 2.387353 BFGS: 68 11:55:42 -199.529369 2.371215 BFGS: 69 11:55:42 -199.770744 2.355045 BFGS: 70 11:55:43 -200.009635 2.338847 BFGS: 71 11:55:43 -200.246138 2.322626 BFGS: 72 11:55:44 -200.480339 2.306388 BFGS: 73 11:55:44 -200.712320 2.290137 BFGS: 74 11:55:45 -200.942156 2.273879 BFGS: 75 11:55:45 -201.169915 2.257618 BFGS: 76 11:55:45 -201.395663 2.241360 BFGS: 77 11:55:46 -201.619458 2.225111 BFGS: 78 11:55:46 -201.841354 2.208873 BFGS: 79 11:55:47 -202.061402 2.192653 BFGS: 80 11:55:47 -202.279650 2.176455 BFGS: 81 11:55:48 -202.496140 2.160283 BFGS: 82 11:55:48 -202.710912 2.144141 BFGS: 83 11:55:49 -202.924005 2.128034 BFGS: 84 11:55:49 -203.135452 2.111965 BFGS: 85 11:55:50 -203.345285 2.095938 BFGS: 86 11:55:50 -203.553536 2.079957 BFGS: 87 11:55:51 -203.760231 2.064024 BFGS: 88 11:55:51 -203.965397 2.048144 BFGS: 89 11:55:52 -204.169059 2.032319 BFGS: 90 11:55:52 -204.371239 2.016552 BFGS: 91 11:55:53 -204.571960 2.000845 BFGS: 92 11:55:53 -204.771241 1.985201 BFGS: 93 11:55:54 -204.969102 1.969623 BFGS: 94 11:55:54 -205.165561 1.954113 BFGS: 95 11:55:55 -205.360635 1.938672 BFGS: 96 11:55:55 -205.554342 1.923303 BFGS: 97 11:55:56 -205.746696 1.908007 BFGS: 98 11:55:56 -205.937712 1.892787 BFGS: 99 11:55:57 -206.127405 1.877644 BFGS: 100 11:55:57 -206.315789 1.862579 BFGS: 101 11:55:58 -206.502876 1.847594 BFGS: 102 11:55:59 -206.688679 1.832691 BFGS: 103 11:55:59 -206.873210 1.817869 BFGS: 104 11:56:00 -207.056481 1.803132 BFGS: 105 11:56:01 -207.238504 1.788479 BFGS: 106 11:56:01 -207.419289 1.773912 BFGS: 107 11:56:02 -207.598847 1.759431 BFGS: 108 11:56:02 -207.777189 1.745039 BFGS: 109 11:56:03 -207.954324 1.730736 BFGS: 110 11:56:04 -208.130262 1.716525 BFGS: 111 11:56:04 -208.305013 1.702405 BFGS: 112 11:56:05 -208.478587 1.688377 BFGS: 113 11:56:06 -208.650992 1.674444 BFGS: 114 11:56:06 -208.822237 1.660605 BFGS: 115 11:56:07 -208.992332 1.646861 BFGS: 116 11:56:07 -209.161285 1.633213 BFGS: 117 11:56:08 -209.329104 1.619661 BFGS: 118 11:56:08 -209.495798 1.606206 BFGS: 119 11:56:09 -209.661375 1.592847 BFGS: 120 11:56:10 -209.825844 1.579585 BFGS: 121 11:56:10 -209.989212 1.566421 BFGS: 122 11:56:11 -210.151488 1.553354 BFGS: 123 11:56:11 -210.312678 1.540384 BFGS: 124 11:56:12 -210.472792 1.527511 BFGS: 125 11:56:12 -210.631837 1.514736 BFGS: 126 11:56:13 -210.789819 1.502057 BFGS: 127 11:56:13 -210.946748 1.489476 BFGS: 128 11:56:14 -211.102630 1.476991 BFGS: 129 11:56:15 -211.257473 1.464603 BFGS: 130 11:56:15 -211.411284 1.452311 BFGS: 131 11:56:16 -211.564071 1.440115 BFGS: 132 11:56:16 -211.715840 1.428015 BFGS: 133 11:56:17 -211.866599 1.416009 BFGS: 134 11:56:17 -212.016355 1.404099 BFGS: 135 11:56:18 -212.165116 1.392282 BFGS: 136 11:56:18 -212.312888 1.380560 BFGS: 137 11:56:19 -212.459678 1.368931 BFGS: 138 11:56:19 -212.605493 1.357396 BFGS: 139 11:56:20 -212.750341 1.345953 BFGS: 140 11:56:20 -212.894227 1.334603 BFGS: 141 11:56:21 -213.037161 1.323345 BFGS: 142 11:56:21 -213.179147 1.312179 BFGS: 143 11:56:22 -213.320193 1.301104 BFGS: 144 11:56:23 -213.460306 1.290120 BFGS: 145 11:56:23 -213.599492 1.279226 BFGS: 146 11:56:24 -213.737760 1.268422 BFGS: 147 11:56:24 -213.875114 1.257708 BFGS: 148 11:56:25 -214.011562 1.247082 BFGS: 149 11:56:25 -214.147110 1.236545 BFGS: 150 11:56:26 -214.281766 1.226096 BFGS: 151 11:56:26 -214.415535 1.215735 BFGS: 152 11:56:27 -214.548424 1.205460 BFGS: 153 11:56:27 -214.680440 1.195272 BFGS: 154 11:56:28 -214.811589 1.185170 BFGS: 155 11:56:28 -214.941876 1.175153 BFGS: 156 11:56:29 -215.071310 1.165220 BFGS: 157 11:56:29 -215.199895 1.155372 BFGS: 158 11:56:30 -215.327638 1.145608 BFGS: 159 11:56:30 -215.454546 1.135926 BFGS: 160 11:56:31 -215.580624 1.126326 BFGS: 161 11:56:31 -215.705878 1.116809 BFGS: 162 11:56:32 -215.830314 1.107372 BFGS: 163 11:56:32 -215.953939 1.098016 BFGS: 164 11:56:33 -216.076758 1.088740 BFGS: 165 11:56:33 -216.198777 1.079543 BFGS: 166 11:56:34 -216.320002 1.070425 BFGS: 167 11:56:34 -216.440439 1.061386 BFGS: 168 11:56:35 -216.560094 1.052423 BFGS: 169 11:56:35 -216.678971 1.043538 BFGS: 170 11:56:36 -216.797078 1.034729 BFGS: 171 11:56:36 -216.914418 1.025996 BFGS: 172 11:56:37 -217.030999 1.017338 BFGS: 173 11:56:38 -217.146826 1.008755 BFGS: 174 11:56:38 -217.261903 1.000248 BFGS: 175 11:56:39 -217.376237 0.991819 BFGS: 176 11:56:39 -217.489833 0.983467 BFGS: 177 11:56:40 -217.602697 0.975195 BFGS: 178 11:56:41 -217.714834 0.967000 BFGS: 179 11:56:41 -217.826250 0.958885 BFGS: 180 11:56:42 -217.936950 0.950849 BFGS: 181 11:56:42 -218.046939 0.942891 BFGS: 182 11:56:43 -218.156224 0.935011 BFGS: 183 11:56:43 -218.264810 0.927208 BFGS: 184 11:56:44 -218.372702 0.919483 BFGS: 185 11:56:44 -218.479905 0.911834 BFGS: 186 11:56:45 -218.586425 0.904259 BFGS: 187 11:56:45 -218.692268 0.896760 BFGS: 188 11:56:46 -218.797439 0.889333 BFGS: 189 11:56:47 -218.901942 0.881979 BFGS: 190 11:56:47 -219.005784 0.874696 BFGS: 191 11:56:48 -219.108969 0.867482 BFGS: 192 11:56:48 -219.211504 0.860338 BFGS: 193 11:56:49 -219.313392 0.853260 BFGS: 194 11:56:49 -219.414640 0.846248 BFGS: 195 11:56:50 -219.515252 0.839301 BFGS: 196 11:56:50 -219.615234 0.832417 BFGS: 197 11:56:51 -219.714590 0.825594 BFGS: 198 11:56:52 -219.813327 0.818833 BFGS: 199 11:56:52 -219.911451 0.812136 BFGS: 200 11:56:53 -220.008966 0.805500 BFGS: 201 11:56:53 -220.105878 0.798922 BFGS: 202 11:56:54 -220.202192 0.792401 BFGS: 203 11:56:54 -220.297913 0.785935 BFGS: 204 11:56:55 -220.393045 0.779522 BFGS: 205 11:56:55 -220.487593 0.773160 BFGS: 206 11:56:56 -220.581562 0.766847 BFGS: 207 11:56:56 -220.674957 0.760583 BFGS: 208 11:56:57 -220.767782 0.754363 BFGS: 209 11:56:57 -220.860041 0.748188 BFGS: 210 11:56:58 -220.951739 0.742055 BFGS: 211 11:56:58 -221.042881 0.735962 BFGS: 212 11:56:59 -221.133470 0.729907 BFGS: 213 11:56:59 -221.223511 0.723889 BFGS: 214 11:57:00 -221.313008 0.717905 BFGS: 215 11:57:00 -221.401965 0.711953 BFGS: 216 11:57:01 -221.490386 0.706031 BFGS: 217 11:57:01 -221.578275 0.700138 BFGS: 218 11:57:02 -221.665635 0.694271 BFGS: 219 11:57:02 -221.752471 0.688429 BFGS: 220 11:57:03 -221.838785 0.682609 BFGS: 221 11:57:03 -221.924583 0.676809 BFGS: 222 11:57:03 -222.009866 0.671027 BFGS: 223 11:57:04 -222.094638 0.665262 BFGS: 224 11:57:04 -222.178902 0.659510 BFGS: 225 11:57:05 -222.262661 0.653771 BFGS: 226 11:57:05 -222.345919 0.648041 BFGS: 227 11:57:06 -222.428678 0.642320 BFGS: 228 11:57:06 -222.510940 0.636604 BFGS: 229 11:57:06 -222.592708 0.630892 BFGS: 230 11:57:07 -222.673984 0.625181 BFGS: 231 11:57:07 -222.754771 0.619470 BFGS: 232 11:57:08 -222.835071 0.613756 BFGS: 233 11:57:09 -222.914885 0.608037 BFGS: 234 11:57:09 -222.994215 0.602585 BFGS: 235 11:57:09 -223.073063 0.599056 BFGS: 236 11:57:10 -223.151429 0.595533 BFGS: 237 11:57:11 -223.229316 0.592017 BFGS: 238 11:57:11 -223.306725 0.588511 BFGS: 239 11:57:12 -223.383658 0.585016 BFGS: 240 11:57:12 -223.460116 0.581536 BFGS: 241 11:57:13 -223.536101 0.578073 BFGS: 242 11:57:13 -223.611616 0.574628 BFGS: 243 11:57:14 -223.686664 0.571202 BFGS: 244 11:57:14 -223.761246 0.567797 BFGS: 245 11:57:15 -223.835365 0.564413 BFGS: 246 11:57:15 -223.909025 0.561051 BFGS: 247 11:57:16 -223.982226 0.557710 BFGS: 248 11:57:16 -224.054974 0.554395 BFGS: 249 11:57:17 -224.127316 0.551145 BFGS: 250 11:57:17 -224.199226 0.547972 BFGS: 251 11:57:18 -224.270730 0.544855 BFGS: 252 11:57:18 -224.341825 0.541817 BFGS: 253 11:57:18 -224.412526 0.538851 BFGS: 254 11:57:19 -224.482836 0.535967 BFGS: 255 11:57:19 -224.552768 0.533163 BFGS: 256 11:57:20 -224.622329 0.530444 BFGS: 257 11:57:20 -224.691529 0.527810 BFGS: 258 11:57:21 -224.760378 0.525265 BFGS: 259 11:57:22 -224.828886 0.522808 BFGS: 260 11:57:22 -224.897063 0.520442 BFGS: 261 11:57:23 -224.964920 0.518168 BFGS: 262 11:57:23 -225.032469 0.515986 BFGS: 263 11:57:24 -225.099719 0.513896 BFGS: 264 11:57:25 -225.166683 0.511900 BFGS: 265 11:57:25 -225.233373 0.509996 BFGS: 266 11:57:26 -225.299800 0.508184 BFGS: 267 11:57:26 -225.365976 0.506464 BFGS: 268 11:57:27 -225.431913 0.504833 BFGS: 269 11:57:27 -225.497623 0.503290 BFGS: 270 11:57:28 -225.563117 0.501833 BFGS: 271 11:57:28 -225.628409 0.500458 BFGS: 272 11:57:29 -225.693508 0.499163 BFGS: 273 11:57:29 -225.758426 0.497943 BFGS: 274 11:57:30 -225.823173 0.496793 BFGS: 275 11:57:30 -225.887759 0.495708 BFGS: 276 11:57:31 -225.952194 0.494682 BFGS: 277 11:57:32 -226.016485 0.493707 BFGS: 278 11:57:32 -226.080639 0.492777 BFGS: 279 11:57:33 -226.144663 0.491882 BFGS: 280 11:57:34 -226.208560 0.491012 BFGS: 281 11:57:34 -226.272333 0.490159 BFGS: 282 11:57:35 -226.335984 0.489310 BFGS: 283 11:57:35 -226.399512 0.488454 BFGS: 284 11:57:36 -226.462914 0.487576 BFGS: 285 11:57:36 -226.526186 0.486665 BFGS: 286 11:57:37 -226.589321 0.485704 BFGS: 287 11:57:37 -226.652310 0.484679 BFGS: 288 11:57:38 -226.715143 0.483572 BFGS: 289 11:57:38 -226.777806 0.482369 BFGS: 290 11:57:39 -226.840285 0.481055 BFGS: 291 11:57:39 -226.902562 0.479616 BFGS: 292 11:57:40 -226.964621 0.478035 BFGS: 293 11:57:40 -227.026440 0.476298 BFGS: 294 11:57:41 -227.087998 0.474387 BFGS: 295 11:57:41 -227.149274 0.472286 BFGS: 296 11:57:42 -227.210243 0.469980 BFGS: 297 11:57:43 -227.270883 0.467450 BFGS: 298 11:57:43 -227.331168 0.464682 BFGS: 299 11:57:44 -227.391075 0.461658 BFGS: 300 11:57:44 -227.450579 0.458365 BFGS: 301 11:57:45 -227.509658 0.454788 BFGS: 302 11:57:45 -227.568290 0.450914 BFGS: 303 11:57:46 -227.626455 0.446729 BFGS: 304 11:57:47 -227.684136 0.442224 BFGS: 305 11:57:47 -227.741317 0.437389 BFGS: 306 11:57:48 -227.797987 0.432216 BFGS: 307 11:57:48 -227.854138 0.426699 BFGS: 308 11:57:49 -227.909766 0.420836 BFGS: 309 11:57:49 -227.964872 0.414623 BFGS: 310 11:57:50 -228.019461 0.408061 BFGS: 311 11:57:50 -228.073545 0.401154 BFGS: 312 11:57:51 -228.127138 0.393907 BFGS: 313 11:57:51 -228.180264 0.386327 BFGS: 314 11:57:52 -228.232949 0.378426 BFGS: 315 11:57:52 -228.285226 0.370215 BFGS: 316 11:57:53 -228.337245 0.364645 BFGS: 317 11:57:53 -228.389129 0.362681 BFGS: 318 11:57:54 -228.440727 0.361047 BFGS: 319 11:57:55 -228.492183 0.359480 BFGS: 320 11:57:55 -228.543417 0.358127 BFGS: 321 11:57:56 -228.594516 0.356848 BFGS: 322 11:57:56 -228.645440 0.355731 BFGS: 323 11:57:57 -228.696244 0.354700 BFGS: 324 11:57:57 -228.746910 0.353804 BFGS: 325 11:57:58 -228.797475 0.353002 BFGS: 326 11:57:58 -228.847934 0.352320 BFGS: 327 11:57:59 -228.898315 0.351734 BFGS: 328 11:57:59 -228.948620 0.351258 BFGS: 329 11:58:00 -228.998869 0.350875 BFGS: 330 11:58:00 -229.049070 0.350593 BFGS: 331 11:58:01 -229.099240 0.350398 BFGS: 332 11:58:01 -229.149386 0.350292 BFGS: 333 11:58:02 -229.199522 0.350262 BFGS: 334 11:58:02 -229.249659 0.350291 BFGS: 335 11:58:03 -229.299811 0.350377 BFGS: 336 11:58:04 -229.349989 0.350516 BFGS: 337 11:58:04 -229.400207 0.350700 BFGS: 338 11:58:05 -229.450473 0.350924 BFGS: 339 11:58:05 -229.500797 0.351177 BFGS: 340 11:58:06 -229.551185 0.351449 BFGS: 341 11:58:06 -229.601641 0.351728 BFGS: 342 11:58:07 -229.652167 0.352003 BFGS: 343 11:58:07 -229.702764 0.352258 BFGS: 344 11:58:08 -229.753427 0.352481 BFGS: 345 11:58:08 -229.804151 0.352658 BFGS: 346 11:58:09 -229.854930 0.352779 BFGS: 347 11:58:09 -229.905758 0.352831 BFGS: 348 11:58:10 -229.956626 0.352800 BFGS: 349 11:58:11 -230.007528 0.352670 BFGS: 350 11:58:11 -230.058455 0.352427 BFGS: 351 11:58:12 -230.109397 0.352044 BFGS: 352 11:58:12 -230.160345 0.351497 BFGS: 353 11:58:13 -230.211289 0.350761 BFGS: 354 11:58:13 -230.262216 0.349811 BFGS: 355 11:58:14 -230.313113 0.348617 BFGS: 356 11:58:14 -230.363963 0.347153 BFGS: 357 11:58:15 -230.414750 0.345387 BFGS: 358 11:58:15 -230.465456 0.343290 BFGS: 359 11:58:15 -230.516063 0.340829 BFGS: 360 11:58:16 -230.566551 0.337971 BFGS: 361 11:58:16 -230.616900 0.334683 BFGS: 362 11:58:17 -230.667093 0.330930 BFGS: 363 11:58:18 -230.717110 0.326678 BFGS: 364 11:58:18 -230.766935 0.321890 BFGS: 365 11:58:19 -230.816552 0.316530 BFGS: 366 11:58:19 -230.865945 0.310560 BFGS: 367 11:58:20 -230.915103 0.303943 BFGS: 368 11:58:20 -230.964014 0.296638 BFGS: 369 11:58:20 -231.012665 0.288604 BFGS: 370 11:58:21 -231.061048 0.279797 BFGS: 371 11:58:21 -231.109149 0.270173 BFGS: 372 11:58:22 -231.156955 0.276519 BFGS: 373 11:58:22 -231.204448 0.284590 BFGS: 374 11:58:23 -231.251603 0.293498 BFGS: 375 11:58:23 -231.298388 0.303188 BFGS: 376 11:58:24 -231.344873 0.311836 BFGS: 377 11:58:24 -231.392046 0.319815 BFGS: 378 11:58:25 -231.441587 0.365870 BFGS: 379 11:58:25 -231.501294 0.505396 BFGS: 380 11:58:26 -231.602089 0.795946 BFGS: 381 11:58:27 -231.825542 0.627814 BFGS: 382 11:58:27 -231.834425 0.846120 BFGS: 383 11:58:28 -231.866379 0.437854 BFGS: 384 11:58:29 -231.874184 0.202145 BFGS: 385 11:58:29 -231.880874 0.210631 BFGS: 386 11:58:30 -231.900873 0.518987 BFGS: 387 11:58:30 -231.918083 0.802013 BFGS: 388 11:58:31 -231.936787 0.978817 BFGS: 389 11:58:32 -231.957185 1.107366 BFGS: 390 11:58:32 -231.978893 1.199138 BFGS: 391 11:58:33 -232.001595 1.271529 BFGS: 392 11:58:33 -232.025041 1.326106 BFGS: 393 11:58:34 -232.049057 1.369975 BFGS: 394 11:58:34 -232.073503 1.403199 BFGS: 395 11:58:35 -232.098276 1.429357 BFGS: 396 11:58:35 -232.123285 1.448341 BFGS: 397 11:58:36 -232.148459 1.462200 BFGS: 398 11:58:36 -232.173735 1.470945 BFGS: 399 11:58:37 -232.199063 1.475938 BFGS: 400 11:58:37 -232.224406 1.477605 BFGS: 401 11:58:38 -232.249755 1.478323 BFGS: 402 11:58:38 -232.275169 1.477223 BFGS: 403 11:58:39 -232.300715 1.473801 BFGS: 404 11:58:39 -232.326463 1.467234 BFGS: 405 11:58:40 -232.352497 1.456986 BFGS: 406 11:58:40 -232.378913 1.442207 BFGS: 407 11:58:41 -232.405826 1.422292 BFGS: 408 11:58:41 -232.433367 1.396361 BFGS: 409 11:58:42 -232.461675 1.363840 BFGS: 410 11:58:42 -232.490898 1.324025 BFGS: 411 11:58:43 -232.521175 1.276710 BFGS: 412 11:58:44 -232.552626 1.221699 BFGS: 413 11:58:44 -232.585315 1.159486 BFGS: 414 11:58:45 -232.619214 1.091089 BFGS: 415 11:58:45 -232.654596 1.022962 BFGS: 416 11:58:46 -232.686769 0.892634 BFGS: 417 11:58:46 -232.715353 0.757821 BFGS: 418 11:58:47 -232.741058 0.628671 BFGS: 419 11:58:47 -232.764531 0.512437 BFGS: 420 11:58:48 -232.786719 0.406878 BFGS: 421 11:58:48 -232.807566 0.310082 BFGS: 422 11:58:48 -232.827165 0.219553 BFGS: 423 11:58:49 -232.845578 0.141466 BFGS: 424 11:58:49 -232.862527 0.125237 BFGS: 425 11:58:50 -232.878707 0.157245 BFGS: 426 11:58:51 -232.932832 0.210935 BFGS: 427 11:58:51 -232.994507 0.658535 BFGS: 428 11:58:52 -233.025979 0.854742 BFGS: 429 11:58:52 -233.055167 1.016124 BFGS: 430 11:58:53 -233.085988 1.253608 BFGS: 431 11:58:53 -233.113401 1.227332 BFGS: 432 11:58:54 -233.138597 1.136213 BFGS: 433 11:58:54 -233.173283 1.257668 BFGS: 434 11:58:55 -233.207628 1.310886 BFGS: 435 11:58:55 -233.245232 1.398965 BFGS: 436 11:58:55 -233.284118 1.453459 BFGS: 437 11:58:56 -233.325858 1.530295 BFGS: 438 11:58:56 -233.369051 1.574227 BFGS: 439 11:58:57 -233.415138 1.645816 BFGS: 440 11:58:57 -233.462125 1.666237 BFGS: 441 11:58:58 -233.512749 1.757337 BFGS: 442 11:58:58 -233.566586 2.071445 BFGS: 443 11:58:59 -233.618222 2.063173 BFGS: 444 11:58:59 -233.669962 2.112428 BFGS: 445 11:59:00 -233.721669 2.149752 BFGS: 446 11:59:00 -233.772991 2.170642 BFGS: 447 11:59:00 -233.823570 2.177880 BFGS: 448 11:59:01 -233.872981 2.170721 BFGS: 449 11:59:01 -233.920772 2.149112 BFGS: 450 11:59:02 -233.966469 2.112289 BFGS: 451 11:59:02 -234.009590 2.059501 BFGS: 452 11:59:03 -234.049659 1.989791 BFGS: 453 11:59:03 -234.086224 1.902158 BFGS: 454 11:59:04 -234.118881 1.795535 BFGS: 455 11:59:05 -234.147301 1.668846 BFGS: 456 11:59:05 -234.171272 1.521016 BFGS: 457 11:59:06 -234.190754 1.350988 BFGS: 458 11:59:06 -234.205968 1.157740 BFGS: 459 11:59:07 -234.217535 0.942363 BFGS: 460 11:59:07 -234.226981 0.719773 BFGS: 461 11:59:08 -234.233395 0.513919 BFGS: 462 11:59:08 -234.236943 0.327871 BFGS: 463 11:59:09 -234.238663 0.244829 BFGS: 464 11:59:10 -234.239493 0.166156 BFGS: 465 11:59:10 -234.239880 0.065348 BFGS: 466 11:59:11 -234.239977 0.028764 BFGS: 467 11:59:11 -234.239998 0.008923 BFGS: 468 11:59:12 -234.240000 0.001131 BFGS: 469 11:59:12 -234.240000 0.000062 BFGS: 470 11:59:13 -234.240000 0.000015 BFGS: 471 11:59:13 -234.240000 0.000002 BFGS: 472 11:59:14 -234.240000 0.000000 BFGS: 473 11:59:15 -234.240000 0.000000 Minimization converged after 473 steps. Maximum force component: 1.0687652244693408e-09 eV/Angstrom Maximum stress component: 4.78466542986746e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[4.32995099e-18 8.65990197e-18 9.71666991e-01] [4.04180308e-17 9.58354518e-17 5.28333009e-01] [6.66666667e-01 3.33333333e-01 3.05000325e-01] [6.66666667e-01 3.33333333e-01 8.61666342e-01] [3.33333333e-01 6.66666667e-01 6.38333658e-01] [3.33333333e-01 6.66666667e-01 1.94999675e-01] [1.79897864e-16 3.04826159e-16 2.83330087e-02] [1.43809785e-16 2.17650610e-16 4.71666991e-01] [6.66666667e-01 3.33333333e-01 3.61666342e-01] [6.66666667e-01 3.33333333e-01 8.05000325e-01] [3.33333333e-01 6.66666667e-01 6.94999675e-01] [3.33333333e-01 6.66666667e-01 1.38333658e-01] [7.29471856e-01 9.68635205e-01 7.29750100e-01] [3.13647950e-02 7.60836651e-01 7.29750100e-01] [2.39163349e-01 2.70528144e-01 7.29750100e-01] [9.68635205e-01 7.29471856e-01 7.70249900e-01] [7.60836651e-01 3.13647950e-02 7.70249900e-01] [2.70528144e-01 2.39163349e-01 7.70249900e-01] [3.96138523e-01 3.01968538e-01 6.30834335e-02] [6.98031462e-01 9.41699841e-02 6.30834335e-02] [9.05830016e-01 6.03861477e-01 6.30834335e-02] [6.35301872e-01 6.28051892e-02 1.03583233e-01] [4.27503317e-01 3.64698128e-01 1.03583233e-01] [9.37194811e-01 5.72496683e-01 1.03583233e-01] [6.28051892e-02 6.35301872e-01 3.96416767e-01] [3.64698128e-01 4.27503317e-01 3.96416767e-01] [5.72496683e-01 9.37194811e-01 3.96416767e-01] [3.01968538e-01 3.96138523e-01 4.36916566e-01] [9.41699841e-02 6.98031462e-01 4.36916566e-01] [6.03861477e-01 9.05830016e-01 4.36916566e-01] [2.70528144e-01 3.13647950e-02 2.70249900e-01] [9.68635205e-01 2.39163349e-01 2.70249900e-01] [7.60836651e-01 7.29471856e-01 2.70249900e-01] [3.13647950e-02 2.70528144e-01 2.29750100e-01] [2.39163349e-01 9.68635205e-01 2.29750100e-01] [7.29471856e-01 7.60836651e-01 2.29750100e-01] [9.37194811e-01 3.64698128e-01 6.03583233e-01] [6.35301872e-01 5.72496683e-01 6.03583233e-01] [4.27503317e-01 6.28051892e-02 6.03583233e-01] [6.98031462e-01 6.03861477e-01 5.63083434e-01] [9.05830016e-01 3.01968538e-01 5.63083434e-01] [3.96138523e-01 9.41699841e-02 5.63083434e-01] [6.03861477e-01 6.98031462e-01 9.36916566e-01] [3.01968538e-01 9.05830016e-01 9.36916566e-01] [9.41699841e-02 3.96138523e-01 9.36916566e-01] [3.64698128e-01 9.37194811e-01 8.96416767e-01] [5.72496683e-01 6.35301872e-01 8.96416767e-01] [6.28051892e-02 4.27503317e-01 8.96416767e-01]] cellpar = Cell([[14.162105741752377, -3.0179368921060365e-16, -4.433454116339796e-16], [-7.081052870876188, 12.26474334343903, -7.030022649847598e-16], [6.537673601403495e-16, 1.0508756277300966e-15, 19.411984965838897]]) forces = [[-3.59944550e-26 -5.78580361e-26 -1.06876522e-09] [ 3.59944550e-26 5.78580361e-26 1.06876522e-09] [-3.59944550e-26 -5.78580361e-26 -1.06876522e-09] [ 3.59944550e-26 5.78580361e-26 1.06876522e-09] [-3.59944550e-26 -5.78580361e-26 -1.06876522e-09] [ 3.59944550e-26 5.78580361e-26 1.06876522e-09] [ 3.59944550e-26 5.78580361e-26 1.06876522e-09] [-3.59944550e-26 -5.78580361e-26 -1.06876522e-09] [ 3.59944550e-26 5.78580361e-26 1.06876522e-09] [-3.59944550e-26 -5.78580361e-26 -1.06876522e-09] [ 3.59944550e-26 5.78580361e-26 1.06876522e-09] [-3.59944550e-26 -5.78580361e-26 -1.06876522e-09] [ 4.85013590e-26 -6.27834312e-10 -6.41559497e-10] [ 5.43720463e-10 3.13917156e-10 -6.41559497e-10] [-5.43720463e-10 3.13917156e-10 -6.41559497e-10] [-5.43720463e-10 -3.13917156e-10 6.41559497e-10] [-4.85013590e-26 6.27834312e-10 6.41559497e-10] [ 5.43720463e-10 -3.13917156e-10 6.41559497e-10] [-3.19742926e-27 -6.27834312e-10 -6.41559497e-10] [ 5.43720463e-10 3.13917156e-10 -6.41559497e-10] [-5.43720463e-10 3.13917156e-10 -6.41559497e-10] [-5.43720463e-10 -3.13917156e-10 6.41559497e-10] [ 3.19742926e-27 6.27834312e-10 6.41559497e-10] [ 5.43720463e-10 -3.13917156e-10 6.41559497e-10] [-3.19742926e-27 -6.27834312e-10 -6.41559497e-10] [ 5.43720463e-10 3.13917156e-10 -6.41559497e-10] [-5.43720463e-10 3.13917156e-10 -6.41559497e-10] [-5.43720463e-10 -3.13917156e-10 6.41559497e-10] [ 3.19742926e-27 6.27834312e-10 6.41559497e-10] [ 5.43720463e-10 -3.13917156e-10 6.41559497e-10] [-4.25628024e-26 6.27834312e-10 6.41559497e-10] [-5.43720463e-10 -3.13917156e-10 6.41559497e-10] [ 5.43720463e-10 -3.13917156e-10 6.41559497e-10] [ 5.43720463e-10 3.13917156e-10 -6.41559497e-10] [ 4.25628024e-26 -6.27834312e-10 -6.41559497e-10] [-5.43720463e-10 3.13917156e-10 -6.41559497e-10] [-9.42615907e-26 6.27834312e-10 6.41559497e-10] [-5.43720463e-10 -3.13917156e-10 6.41559497e-10] [ 5.43720463e-10 -3.13917156e-10 6.41559497e-10] [ 5.43720463e-10 3.13917156e-10 -6.41559497e-10] [ 9.42615907e-26 -6.27834312e-10 -6.41559497e-10] [-5.43720463e-10 3.13917156e-10 -6.41559497e-10] [ 4.89576609e-26 6.27834312e-10 6.41559497e-10] [-5.43720463e-10 -3.13917156e-10 6.41559497e-10] [ 5.43720463e-10 -3.13917156e-10 6.41559497e-10] [ 5.43720463e-10 3.13917156e-10 -6.41559497e-10] [-4.89576609e-26 -6.27834312e-10 -6.41559497e-10] [-5.43720463e-10 3.13917156e-10 -6.41559497e-10]] stress = [-1.28932437e-12 -1.28932437e-12 -4.78466543e-12 4.21391708e-28 1.40398586e-28 -4.66144138e-29] energy per atom = -4.87999999459693 =============================================== 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