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: MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 ==== 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 15:58:53 -186.998171 3.546824 BFGS: 1 15:58:53 -172.233572 20.207075 BFGS: 2 15:58:53 -188.082699 2.479632 BFGS: 3 15:58:54 -188.383052 2.755615 BFGS: 4 15:58:54 -188.740994 2.895314 BFGS: 5 15:58:54 -189.077026 3.136417 BFGS: 6 15:58:54 -189.379398 3.306696 BFGS: 7 15:58:54 -189.670967 3.288974 BFGS: 8 15:58:54 -192.138712 7.114841 BFGS: 9 15:58:54 -192.788534 5.871855 BFGS: 10 15:58:54 -193.291208 5.016318 BFGS: 11 15:58:54 -189.754246 10.664574 BFGS: 12 15:58:55 -191.666927 9.649951 BFGS: 13 15:58:55 -190.467613 3.681084 BFGS: 14 15:58:55 -191.259531 4.941062 BFGS: 15 15:58:55 -193.241295 6.047318 BFGS: 16 15:58:55 -194.196334 2.203663 BFGS: 17 15:58:55 -194.309430 3.018612 BFGS: 18 15:58:55 -194.406914 2.888774 BFGS: 19 15:58:55 -194.720784 2.681693 BFGS: 20 15:58:56 -195.025711 2.554222 BFGS: 21 15:58:56 -195.330558 2.459708 BFGS: 22 15:58:57 -195.636777 2.382671 BFGS: 23 15:58:57 -195.944149 2.317044 BFGS: 24 15:58:57 -196.251933 2.260153 BFGS: 25 15:58:57 -196.559156 2.210716 BFGS: 26 15:58:57 -196.864737 2.186578 BFGS: 27 15:58:57 -197.167587 2.193600 BFGS: 28 15:58:57 -197.466704 2.262793 BFGS: 29 15:58:57 -197.761250 2.341245 BFGS: 30 15:58:58 -198.050601 2.405995 BFGS: 31 15:58:58 -198.334362 2.457421 BFGS: 32 15:58:58 -198.612349 2.496166 BFGS: 33 15:58:58 -198.884556 2.523087 BFGS: 34 15:58:58 -199.151107 2.539181 BFGS: 35 15:58:59 -199.412220 2.545535 BFGS: 36 15:58:59 -199.668159 2.543264 BFGS: 37 15:58:59 -199.919218 2.533473 BFGS: 38 15:58:59 -200.165692 2.517220 BFGS: 39 15:58:59 -200.407866 2.495499 BFGS: 40 15:58:59 -200.646013 2.469220 BFGS: 41 15:58:59 -200.880383 2.439209 BFGS: 42 15:58:59 -201.111206 2.406203 BFGS: 43 15:58:59 -201.338692 2.370852 BFGS: 44 15:58:59 -201.563032 2.333729 BFGS: 45 15:58:59 -201.784399 2.295330 BFGS: 46 15:58:59 -202.002950 2.256084 BFGS: 47 15:58:59 -202.218829 2.216356 BFGS: 48 15:59:00 -202.432166 2.176454 BFGS: 49 15:59:00 -202.643078 2.136642 BFGS: 50 15:59:00 -202.851673 2.097134 BFGS: 51 15:59:00 -203.058048 2.058105 BFGS: 52 15:59:00 -203.262293 2.019698 BFGS: 53 15:59:00 -203.464491 1.988421 BFGS: 54 15:59:00 -203.664719 1.984504 BFGS: 55 15:59:01 -203.863047 1.980155 BFGS: 56 15:59:01 -204.059540 1.975384 BFGS: 57 15:59:01 -204.254258 1.970205 BFGS: 58 15:59:01 -204.447258 1.964632 BFGS: 59 15:59:01 -204.638593 1.958684 BFGS: 60 15:59:02 -204.828311 1.952377 BFGS: 61 15:59:02 -205.016457 1.945728 BFGS: 62 15:59:02 -205.203074 1.938756 BFGS: 63 15:59:02 -205.388200 1.931476 BFGS: 64 15:59:02 -205.571873 1.923906 BFGS: 65 15:59:03 -205.754127 1.916061 BFGS: 66 15:59:03 -205.934993 1.907956 BFGS: 67 15:59:03 -206.114502 1.899608 BFGS: 68 15:59:03 -206.292681 1.891030 BFGS: 69 15:59:03 -206.469558 1.882237 BFGS: 70 15:59:04 -206.645156 1.873241 BFGS: 71 15:59:04 -206.819499 1.864056 BFGS: 72 15:59:04 -206.992608 1.854694 BFGS: 73 15:59:04 -207.164505 1.845167 BFGS: 74 15:59:04 -207.335210 1.835486 BFGS: 75 15:59:04 -207.504739 1.825662 BFGS: 76 15:59:04 -207.673111 1.815705 BFGS: 77 15:59:04 -207.840343 1.805626 BFGS: 78 15:59:05 -208.006450 1.795433 BFGS: 79 15:59:05 -208.171447 1.785136 BFGS: 80 15:59:05 -208.335349 1.774743 BFGS: 81 15:59:05 -208.498168 1.764262 BFGS: 82 15:59:05 -208.659918 1.753701 BFGS: 83 15:59:05 -208.820612 1.743068 BFGS: 84 15:59:06 -208.980261 1.732370 BFGS: 85 15:59:06 -209.138877 1.721613 BFGS: 86 15:59:06 -209.296470 1.710803 BFGS: 87 15:59:07 -209.453052 1.699947 BFGS: 88 15:59:07 -209.608633 1.689051 BFGS: 89 15:59:07 -209.763221 1.678120 BFGS: 90 15:59:07 -209.916828 1.667158 BFGS: 91 15:59:07 -210.069462 1.656173 BFGS: 92 15:59:07 -210.221132 1.645169 BFGS: 93 15:59:07 -210.371846 1.634153 BFGS: 94 15:59:08 -210.521613 1.623128 BFGS: 95 15:59:08 -210.670441 1.612101 BFGS: 96 15:59:08 -210.818338 1.601075 BFGS: 97 15:59:08 -210.965311 1.590055 BFGS: 98 15:59:09 -211.111366 1.579044 BFGS: 99 15:59:09 -211.256513 1.568046 BFGS: 100 15:59:09 -211.400756 1.557064 BFGS: 101 15:59:09 -211.544104 1.546101 BFGS: 102 15:59:09 -211.686562 1.535161 BFGS: 103 15:59:10 -211.828137 1.524245 BFGS: 104 15:59:10 -211.968836 1.513356 BFGS: 105 15:59:10 -212.108665 1.502497 BFGS: 106 15:59:11 -212.247629 1.491669 BFGS: 107 15:59:11 -212.385735 1.480874 BFGS: 108 15:59:11 -212.522989 1.470114 BFGS: 109 15:59:12 -212.659396 1.459391 BFGS: 110 15:59:12 -212.794962 1.448706 BFGS: 111 15:59:12 -212.929694 1.438060 BFGS: 112 15:59:13 -213.063596 1.427455 BFGS: 113 15:59:13 -213.196674 1.416892 BFGS: 114 15:59:13 -213.328933 1.406371 BFGS: 115 15:59:13 -213.460380 1.395894 BFGS: 116 15:59:14 -213.591019 1.385463 BFGS: 117 15:59:14 -213.720855 1.375077 BFGS: 118 15:59:14 -213.849894 1.364738 BFGS: 119 15:59:14 -213.978141 1.354447 BFGS: 120 15:59:14 -214.105601 1.344204 BFGS: 121 15:59:14 -214.232279 1.334011 BFGS: 122 15:59:14 -214.358181 1.323868 BFGS: 123 15:59:15 -214.483310 1.313775 BFGS: 124 15:59:15 -214.607673 1.303734 BFGS: 125 15:59:15 -214.731274 1.293744 BFGS: 126 15:59:15 -214.854117 1.283806 BFGS: 127 15:59:15 -214.976208 1.273920 BFGS: 128 15:59:15 -215.097552 1.264086 BFGS: 129 15:59:16 -215.218153 1.254306 BFGS: 130 15:59:16 -215.338016 1.244578 BFGS: 131 15:59:16 -215.457146 1.234903 BFGS: 132 15:59:16 -215.575547 1.225281 BFGS: 133 15:59:17 -215.693224 1.215713 BFGS: 134 15:59:17 -215.810182 1.206198 BFGS: 135 15:59:17 -215.926426 1.196736 BFGS: 136 15:59:17 -216.041960 1.187328 BFGS: 137 15:59:17 -216.156788 1.177973 BFGS: 138 15:59:18 -216.270915 1.168671 BFGS: 139 15:59:18 -216.384346 1.159423 BFGS: 140 15:59:18 -216.497085 1.150228 BFGS: 141 15:59:18 -216.609137 1.141086 BFGS: 142 15:59:18 -216.720507 1.131998 BFGS: 143 15:59:18 -216.831197 1.122962 BFGS: 144 15:59:18 -216.941214 1.113980 BFGS: 145 15:59:18 -217.050561 1.105051 BFGS: 146 15:59:18 -217.159244 1.096174 BFGS: 147 15:59:18 -217.267265 1.087350 BFGS: 148 15:59:18 -217.374630 1.078580 BFGS: 149 15:59:19 -217.481343 1.069861 BFGS: 150 15:59:19 -217.587409 1.061196 BFGS: 151 15:59:19 -217.692831 1.052582 BFGS: 152 15:59:19 -217.797613 1.044022 BFGS: 153 15:59:19 -217.901761 1.035513 BFGS: 154 15:59:19 -218.005279 1.027057 BFGS: 155 15:59:19 -218.108170 1.018653 BFGS: 156 15:59:19 -218.210439 1.010302 BFGS: 157 15:59:19 -218.312090 1.002002 BFGS: 158 15:59:19 -218.413127 0.993755 BFGS: 159 15:59:19 -218.513554 0.985559 BFGS: 160 15:59:19 -218.613376 0.977416 BFGS: 161 15:59:19 -218.712597 0.969325 BFGS: 162 15:59:20 -218.811221 0.961285 BFGS: 163 15:59:20 -218.909252 0.953297 BFGS: 164 15:59:20 -219.006693 0.945362 BFGS: 165 15:59:20 -219.103550 0.937478 BFGS: 166 15:59:20 -219.199825 0.929645 BFGS: 167 15:59:20 -219.295524 0.921865 BFGS: 168 15:59:20 -219.390649 0.914136 BFGS: 169 15:59:20 -219.485206 0.906459 BFGS: 170 15:59:20 -219.579198 0.898834 BFGS: 171 15:59:20 -219.672629 0.891260 BFGS: 172 15:59:20 -219.765502 0.883738 BFGS: 173 15:59:20 -219.857822 0.876267 BFGS: 174 15:59:21 -219.949593 0.868847 BFGS: 175 15:59:21 -220.040818 0.861479 BFGS: 176 15:59:22 -220.131501 0.854163 BFGS: 177 15:59:22 -220.221646 0.846898 BFGS: 178 15:59:22 -220.311257 0.839684 BFGS: 179 15:59:22 -220.400337 0.832521 BFGS: 180 15:59:22 -220.488891 0.825410 BFGS: 181 15:59:22 -220.576921 0.818350 BFGS: 182 15:59:22 -220.664431 0.811340 BFGS: 183 15:59:22 -220.751426 0.804382 BFGS: 184 15:59:22 -220.837908 0.797475 BFGS: 185 15:59:22 -220.923881 0.790618 BFGS: 186 15:59:22 -221.009348 0.783812 BFGS: 187 15:59:23 -221.094314 0.777057 BFGS: 188 15:59:23 -221.178782 0.770352 BFGS: 189 15:59:23 -221.262754 0.763698 BFGS: 190 15:59:23 -221.346234 0.757093 BFGS: 191 15:59:23 -221.429227 0.750539 BFGS: 192 15:59:24 -221.511734 0.744035 BFGS: 193 15:59:24 -221.593759 0.737581 BFGS: 194 15:59:24 -221.675306 0.731176 BFGS: 195 15:59:24 -221.756378 0.724823 BFGS: 196 15:59:25 -221.836978 0.718526 BFGS: 197 15:59:25 -221.917109 0.712291 BFGS: 198 15:59:25 -221.996775 0.706124 BFGS: 199 15:59:25 -222.075980 0.700030 BFGS: 200 15:59:25 -222.154727 0.694014 BFGS: 201 15:59:25 -222.233020 0.688080 BFGS: 202 15:59:26 -222.310863 0.682232 BFGS: 203 15:59:26 -222.388260 0.676473 BFGS: 204 15:59:26 -222.465216 0.670806 BFGS: 205 15:59:26 -222.541734 0.665234 BFGS: 206 15:59:26 -222.617820 0.659760 BFGS: 207 15:59:26 -222.693476 0.654384 BFGS: 208 15:59:26 -222.768709 0.649109 BFGS: 209 15:59:26 -222.843522 0.643934 BFGS: 210 15:59:26 -222.917921 0.638862 BFGS: 211 15:59:26 -222.991909 0.633892 BFGS: 212 15:59:26 -223.065492 0.629023 BFGS: 213 15:59:26 -223.138674 0.624257 BFGS: 214 15:59:26 -223.211460 0.619591 BFGS: 215 15:59:26 -223.283856 0.615025 BFGS: 216 15:59:26 -223.355865 0.610557 BFGS: 217 15:59:26 -223.427493 0.606186 BFGS: 218 15:59:26 -223.498745 0.601908 BFGS: 219 15:59:26 -223.569626 0.597724 BFGS: 220 15:59:26 -223.640140 0.593637 BFGS: 221 15:59:26 -223.710294 0.589655 BFGS: 222 15:59:27 -223.780093 0.585788 BFGS: 223 15:59:27 -223.849544 0.582041 BFGS: 224 15:59:27 -223.918653 0.578420 BFGS: 225 15:59:27 -223.987427 0.574929 BFGS: 226 15:59:27 -224.055873 0.571570 BFGS: 227 15:59:27 -224.123998 0.568344 BFGS: 228 15:59:27 -224.191810 0.565250 BFGS: 229 15:59:27 -224.259317 0.562288 BFGS: 230 15:59:27 -224.326526 0.559453 BFGS: 231 15:59:27 -224.393446 0.556741 BFGS: 232 15:59:27 -224.460085 0.554148 BFGS: 233 15:59:27 -224.526452 0.551667 BFGS: 234 15:59:27 -224.592555 0.549289 BFGS: 235 15:59:27 -224.658402 0.547008 BFGS: 236 15:59:27 -224.724003 0.544813 BFGS: 237 15:59:27 -224.789365 0.542693 BFGS: 238 15:59:27 -224.854497 0.540638 BFGS: 239 15:59:27 -224.919409 0.538634 BFGS: 240 15:59:28 -224.984107 0.536667 BFGS: 241 15:59:28 -225.048602 0.534724 BFGS: 242 15:59:28 -225.112899 0.532789 BFGS: 243 15:59:28 -225.177009 0.530844 BFGS: 244 15:59:28 -225.240937 0.528872 BFGS: 245 15:59:28 -225.304691 0.527617 BFGS: 246 15:59:28 -225.368278 0.526908 BFGS: 247 15:59:28 -225.431703 0.526313 BFGS: 248 15:59:28 -225.494972 0.525827 BFGS: 249 15:59:28 -225.558090 0.525443 BFGS: 250 15:59:28 -225.621061 0.525156 BFGS: 251 15:59:28 -225.683887 0.524959 BFGS: 252 15:59:29 -225.746571 0.524842 BFGS: 253 15:59:29 -225.809113 0.524797 BFGS: 254 15:59:29 -225.871513 0.524813 BFGS: 255 15:59:29 -225.933770 0.524880 BFGS: 256 15:59:29 -225.995879 0.524984 BFGS: 257 15:59:29 -226.057837 0.525114 BFGS: 258 15:59:29 -226.119636 0.525253 BFGS: 259 15:59:29 -226.181270 0.525388 BFGS: 260 15:59:30 -226.242727 0.525500 BFGS: 261 15:59:30 -226.303996 0.525573 BFGS: 262 15:59:30 -226.365064 0.525588 BFGS: 263 15:59:30 -226.425913 0.525524 BFGS: 264 15:59:30 -226.486527 0.525361 BFGS: 265 15:59:30 -226.546885 0.525075 BFGS: 266 15:59:30 -226.606965 0.524645 BFGS: 267 15:59:30 -226.666741 0.524044 BFGS: 268 15:59:30 -226.726188 0.523248 BFGS: 269 15:59:30 -226.785275 0.522229 BFGS: 270 15:59:30 -226.843972 0.520960 BFGS: 271 15:59:30 -226.902245 0.519412 BFGS: 272 15:59:31 -226.960059 0.517556 BFGS: 273 15:59:31 -227.017419 0.515388 BFGS: 274 15:59:31 -227.074532 0.512927 BFGS: 275 15:59:31 -227.131291 0.510111 BFGS: 276 15:59:31 -227.187760 0.506998 BFGS: 277 15:59:31 -227.243951 0.503585 BFGS: 278 15:59:31 -227.299856 0.499857 BFGS: 279 15:59:31 -227.355464 0.495797 BFGS: 280 15:59:31 -227.410762 0.491385 BFGS: 281 15:59:31 -227.465734 0.486604 BFGS: 282 15:59:31 -227.520368 0.481437 BFGS: 283 15:59:31 -227.574651 0.475866 BFGS: 284 15:59:31 -227.628572 0.469876 BFGS: 285 15:59:31 -227.682120 0.463450 BFGS: 286 15:59:31 -227.735287 0.456573 BFGS: 287 15:59:31 -227.788068 0.449231 BFGS: 288 15:59:31 -227.840457 0.441410 BFGS: 289 15:59:31 -227.892456 0.433099 BFGS: 290 15:59:31 -227.944066 0.424286 BFGS: 291 15:59:32 -227.995294 0.414962 BFGS: 292 15:59:32 -228.046151 0.405118 BFGS: 293 15:59:32 -228.096773 0.397611 BFGS: 294 15:59:32 -228.147297 0.393037 BFGS: 295 15:59:32 -228.197267 0.388664 BFGS: 296 15:59:32 -228.246785 0.384479 BFGS: 297 15:59:32 -228.295890 0.380470 BFGS: 298 15:59:32 -228.344603 0.376624 BFGS: 299 15:59:32 -228.392937 0.372933 BFGS: 300 15:59:32 -228.440900 0.369386 BFGS: 301 15:59:32 -228.488498 0.365978 BFGS: 302 15:59:32 -228.535740 0.362710 BFGS: 303 15:59:32 -228.582631 0.359581 BFGS: 304 15:59:32 -228.629182 0.356595 BFGS: 305 15:59:32 -228.675401 0.353752 BFGS: 306 15:59:32 -228.721300 0.351055 BFGS: 307 15:59:32 -228.766888 0.348505 BFGS: 308 15:59:32 -228.812179 0.346105 BFGS: 309 15:59:32 -228.857185 0.343856 BFGS: 310 15:59:32 -228.901920 0.341760 BFGS: 311 15:59:32 -228.946399 0.339818 BFGS: 312 15:59:32 -228.990637 0.338033 BFGS: 313 15:59:33 -229.034650 0.336406 BFGS: 314 15:59:33 -229.078455 0.334938 BFGS: 315 15:59:33 -229.122068 0.333629 BFGS: 316 15:59:33 -229.165509 0.332482 BFGS: 317 15:59:33 -229.208794 0.331495 BFGS: 318 15:59:33 -229.251943 0.330671 BFGS: 319 15:59:33 -229.294974 0.330007 BFGS: 320 15:59:33 -229.337907 0.329504 BFGS: 321 15:59:33 -229.380761 0.329162 BFGS: 322 15:59:33 -229.423557 0.328977 BFGS: 323 15:59:33 -229.466312 0.328950 BFGS: 324 15:59:33 -229.509061 0.329076 BFGS: 325 15:59:34 -229.551837 0.329348 BFGS: 326 15:59:34 -229.594673 0.329762 BFGS: 327 15:59:34 -229.637598 0.330311 BFGS: 328 15:59:34 -229.680645 0.330991 BFGS: 329 15:59:34 -229.723842 0.331796 BFGS: 330 15:59:34 -229.767218 0.332718 BFGS: 331 15:59:34 -229.810802 0.333753 BFGS: 332 15:59:34 -229.854621 0.334892 BFGS: 333 15:59:34 -229.898700 0.336129 BFGS: 334 15:59:35 -229.943063 0.337456 BFGS: 335 15:59:35 -229.987733 0.338864 BFGS: 336 15:59:35 -230.032732 0.340344 BFGS: 337 15:59:35 -230.078079 0.341886 BFGS: 338 15:59:35 -230.123791 0.343480 BFGS: 339 15:59:35 -230.169883 0.345113 BFGS: 340 15:59:35 -230.216368 0.346772 BFGS: 341 15:59:35 -230.263253 0.348443 BFGS: 342 15:59:35 -230.310547 0.350110 BFGS: 343 15:59:35 -230.358250 0.351757 BFGS: 344 15:59:35 -230.406361 0.353365 BFGS: 345 15:59:35 -230.454874 0.354913 BFGS: 346 15:59:35 -230.503776 0.356379 BFGS: 347 15:59:36 -230.553051 0.357738 BFGS: 348 15:59:36 -230.602674 0.358965 BFGS: 349 15:59:36 -230.652617 0.360031 BFGS: 350 15:59:36 -230.702839 0.360904 BFGS: 351 15:59:36 -230.753296 0.361552 BFGS: 352 15:59:36 -230.803931 0.361940 BFGS: 353 15:59:36 -230.854680 0.362029 BFGS: 354 15:59:36 -230.905469 0.361779 BFGS: 355 15:59:36 -230.956230 0.361143 BFGS: 356 15:59:36 -231.006909 0.360064 BFGS: 357 15:59:36 -231.057442 0.358488 BFGS: 358 15:59:36 -231.107754 0.356356 BFGS: 359 15:59:36 -231.157765 0.353606 BFGS: 360 15:59:36 -231.207384 0.350175 BFGS: 361 15:59:36 -231.256509 0.345992 BFGS: 362 15:59:37 -231.305032 0.340986 BFGS: 363 15:59:37 -231.352828 0.335079 BFGS: 364 15:59:37 -231.399765 0.328187 BFGS: 365 15:59:37 -231.445697 0.320223 BFGS: 366 15:59:37 -231.490461 0.311091 BFGS: 367 15:59:37 -231.533884 0.300689 BFGS: 368 15:59:38 -231.575772 0.288910 BFGS: 369 15:59:38 -231.615918 0.275633 BFGS: 370 15:59:38 -231.654090 0.260732 BFGS: 371 15:59:38 -231.690039 0.244064 BFGS: 372 15:59:39 -231.723488 0.225474 BFGS: 373 15:59:39 -231.754059 0.204842 BFGS: 374 15:59:39 -231.781376 0.182046 BFGS: 375 15:59:39 -231.806437 0.174776 BFGS: 376 15:59:39 -231.830822 0.169639 BFGS: 377 15:59:39 -231.854596 0.164826 BFGS: 378 15:59:39 -231.877786 0.160562 BFGS: 379 15:59:39 -231.900584 0.158187 BFGS: 380 15:59:39 -231.923015 0.155805 BFGS: 381 15:59:39 -231.945225 0.154441 BFGS: 382 15:59:39 -231.967240 0.153073 BFGS: 383 15:59:39 -231.989062 0.151708 BFGS: 384 15:59:39 -232.010691 0.150349 BFGS: 385 15:59:39 -232.032129 0.148998 BFGS: 386 15:59:39 -232.053377 0.147658 BFGS: 387 15:59:39 -232.074436 0.146327 BFGS: 388 15:59:39 -232.095309 0.145008 BFGS: 389 15:59:39 -232.115995 0.143699 BFGS: 390 15:59:39 -232.136498 0.142400 BFGS: 391 15:59:40 -232.156818 0.141113 BFGS: 392 15:59:40 -232.176957 0.139836 BFGS: 393 15:59:40 -232.196916 0.138569 BFGS: 394 15:59:40 -232.216697 0.137314 BFGS: 395 15:59:40 -232.236301 0.136068 BFGS: 396 15:59:40 -232.255729 0.134833 BFGS: 397 15:59:40 -232.274984 0.133608 BFGS: 398 15:59:40 -232.294065 0.132393 BFGS: 399 15:59:40 -232.312976 0.131189 BFGS: 400 15:59:40 -232.331716 0.129994 BFGS: 401 15:59:40 -232.350288 0.128810 BFGS: 402 15:59:40 -232.368693 0.127635 BFGS: 403 15:59:40 -232.386932 0.126471 BFGS: 404 15:59:40 -232.405007 0.125316 BFGS: 405 15:59:40 -232.422918 0.124170 BFGS: 406 15:59:40 -232.440668 0.123035 BFGS: 407 15:59:40 -232.458257 0.121909 BFGS: 408 15:59:40 -232.475687 0.120792 BFGS: 409 15:59:40 -232.492959 0.119685 BFGS: 410 15:59:40 -232.510074 0.118587 BFGS: 411 15:59:40 -232.527034 0.117498 BFGS: 412 15:59:40 -232.543841 0.116423 BFGS: 413 15:59:40 -232.560496 0.115380 BFGS: 414 15:59:40 -232.577007 0.114394 BFGS: 415 15:59:40 -232.593383 0.113485 BFGS: 416 15:59:40 -232.609637 0.112675 BFGS: 417 15:59:40 -232.625786 0.111985 BFGS: 418 15:59:40 -232.641846 0.111433 BFGS: 419 15:59:40 -232.657841 0.111037 BFGS: 420 15:59:40 -232.673793 0.110816 BFGS: 421 15:59:40 -232.689728 0.110785 BFGS: 422 15:59:40 -232.705677 0.110959 BFGS: 423 15:59:41 -232.721676 0.111345 BFGS: 424 15:59:41 -232.737768 0.111949 BFGS: 425 15:59:41 -232.753997 0.112782 BFGS: 426 15:59:41 -232.770410 0.113854 BFGS: 427 15:59:41 -232.787059 0.115177 BFGS: 428 15:59:41 -232.803995 0.116762 BFGS: 429 15:59:41 -232.821276 0.118622 BFGS: 430 15:59:41 -232.838961 0.120769 BFGS: 431 15:59:41 -232.857115 0.123214 BFGS: 432 15:59:41 -232.875804 0.125969 BFGS: 433 15:59:41 -232.895100 0.129047 BFGS: 434 15:59:41 -232.915080 0.132459 BFGS: 435 15:59:41 -232.935822 0.136216 BFGS: 436 15:59:41 -232.957414 0.140830 BFGS: 437 15:59:41 -232.979944 0.148496 BFGS: 438 15:59:41 -233.003508 0.156815 BFGS: 439 15:59:41 -233.028205 0.165771 BFGS: 440 15:59:41 -233.054140 0.175339 BFGS: 441 15:59:41 -233.081421 0.185488 BFGS: 442 15:59:41 -233.110159 0.196181 BFGS: 443 15:59:41 -233.140469 0.207369 BFGS: 444 15:59:41 -233.172463 0.218996 BFGS: 445 15:59:41 -233.206255 0.230994 BFGS: 446 15:59:41 -233.241951 0.243281 BFGS: 447 15:59:41 -233.279650 0.255759 BFGS: 448 15:59:41 -233.319437 0.268310 BFGS: 449 15:59:41 -233.361376 0.280794 BFGS: 450 15:59:41 -233.405503 0.293040 BFGS: 451 15:59:41 -233.451819 0.304850 BFGS: 452 15:59:41 -233.500275 0.315988 BFGS: 453 15:59:41 -233.550766 0.326179 BFGS: 454 15:59:41 -233.603112 0.335107 BFGS: 455 15:59:41 -233.657050 0.342413 BFGS: 456 15:59:41 -233.712219 0.347697 BFGS: 457 15:59:41 -233.768150 0.350521 BFGS: 458 15:59:41 -233.824265 0.350416 BFGS: 459 15:59:41 -233.879950 0.346953 BFGS: 460 15:59:41 -233.934633 0.339734 BFGS: 461 15:59:41 -233.987660 0.328250 BFGS: 462 15:59:41 -234.038280 0.311913 BFGS: 463 15:59:41 -234.085646 0.290064 BFGS: 464 15:59:41 -234.128803 0.261969 BFGS: 465 15:59:41 -234.166683 0.226811 BFGS: 466 15:59:42 -234.198101 0.183659 BFGS: 467 15:59:42 -234.221741 0.132157 BFGS: 468 15:59:42 -234.236159 0.078880 BFGS: 469 15:59:42 -234.239999 0.005882 BFGS: 470 15:59:42 -234.240000 0.002619 BFGS: 471 15:59:42 -234.240000 0.000051 BFGS: 472 15:59:42 -234.240000 0.000003 BFGS: 473 15:59:42 -234.240000 0.000000 Minimization converged after 473 steps. Maximum force component: 3.0807504695455167e-10 eV/Angstrom Maximum stress component: 8.082521693623931e-13 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 = [[1.31417737e-32 8.88689367e-33 2.72232405e-02] [1.00000000e+00 0.00000000e+00 4.72776760e-01] [6.66666667e-01 3.33333333e-01 3.60556574e-01] [6.66666667e-01 3.33333333e-01 8.06110093e-01] [3.33333333e-01 6.66666667e-01 6.93889907e-01] [3.33333333e-01 6.66666667e-01 1.39443426e-01] [0.00000000e+00 1.01119085e-16 9.72776760e-01] [3.88342398e-17 1.01119085e-16 5.27223240e-01] [6.66666667e-01 3.33333333e-01 3.06110093e-01] [6.66666667e-01 3.33333333e-01 8.60556574e-01] [3.33333333e-01 6.66666667e-01 6.39443426e-01] [3.33333333e-01 6.66666667e-01 1.93889907e-01] [9.69019357e-01 7.17109113e-01 2.69363439e-01] [2.82890887e-01 2.51910244e-01 2.69363439e-01] [7.48089756e-01 3.09806427e-02 2.69363439e-01] [7.17109113e-01 9.69019357e-01 2.30636561e-01] [2.51910244e-01 2.82890887e-01 2.30636561e-01] [3.09806427e-02 7.48089756e-01 2.30636561e-01] [6.35686024e-01 5.04424466e-02 6.02696772e-01] [9.49557553e-01 5.85243577e-01 6.02696772e-01] [4.14756423e-01 3.64313976e-01 6.02696772e-01] [3.83775780e-01 3.02352691e-01 5.63969895e-01] [9.18576911e-01 6.16224220e-01 5.63969895e-01] [6.97647309e-01 8.14230893e-02 5.63969895e-01] [3.02352691e-01 3.83775780e-01 9.36030105e-01] [6.16224220e-01 9.18576911e-01 9.36030105e-01] [8.14230893e-02 6.97647309e-01 9.36030105e-01] [5.04424466e-02 6.35686024e-01 8.97303228e-01] [5.85243577e-01 9.49557553e-01 8.97303228e-01] [3.64313976e-01 4.14756423e-01 8.97303228e-01] [3.09806427e-02 2.82890887e-01 7.30636561e-01] [7.17109113e-01 7.48089756e-01 7.30636561e-01] [2.51910244e-01 9.69019357e-01 7.30636561e-01] [2.82890887e-01 3.09806427e-02 7.69363439e-01] [7.48089756e-01 7.17109113e-01 7.69363439e-01] [9.69019357e-01 2.51910244e-01 7.69363439e-01] [6.97647309e-01 6.16224220e-01 6.39698946e-02] [3.83775780e-01 8.14230893e-02 6.39698946e-02] [9.18576911e-01 3.02352691e-01 6.39698946e-02] [9.49557553e-01 3.64313976e-01 1.02696772e-01] [4.14756423e-01 5.04424466e-02 1.02696772e-01] [6.35686024e-01 5.85243577e-01 1.02696772e-01] [3.64313976e-01 9.49557553e-01 3.97303228e-01] [5.04424466e-02 4.14756423e-01 3.97303228e-01] [5.85243577e-01 6.35686024e-01 3.97303228e-01] [6.16224220e-01 6.97647309e-01 4.36030105e-01] [8.14230893e-02 3.83775780e-01 4.36030105e-01] [3.02352691e-01 9.18576911e-01 4.36030105e-01]] cellpar = Cell([[14.409152549412012, 1.6895787720823383e-16, 1.4811587008022154e-31], [-7.204576274706006, 12.47869215479612, 1.7585529828856142e-31], [2.0431966083072055e-31, 1.1648083204196862e-30, 20.203323702969904]]) forces = [[-3.29788171e-42 -1.42420075e-41 -2.12515783e-10] [ 1.00053505e-42 1.42420075e-41 2.12515783e-10] [-8.46691169e-42 -1.32472272e-41 -2.12515783e-10] [ 3.29788171e-42 1.02628864e-41 2.12515783e-10] [-3.87221837e-42 -1.72263484e-41 -2.12515783e-10] [ 2.29279255e-42 1.02628864e-41 2.12515783e-10] [ 3.29788171e-42 1.42420075e-41 2.12515783e-10] [-1.00053505e-42 -1.42420075e-41 -2.12515783e-10] [ 8.46691169e-42 1.32472272e-41 2.12515783e-10] [-3.29788171e-42 -1.02628864e-41 -2.12515783e-10] [ 3.87221837e-42 1.72263484e-41 2.12515783e-10] [-2.29279255e-42 -1.02628864e-41 -2.12515783e-10] [-2.63657627e-10 -1.52222802e-10 3.08075047e-10] [ 2.63657627e-10 -1.52222802e-10 3.08075047e-10] [-1.68472814e-27 3.04445604e-10 3.08075047e-10] [ 1.68472814e-27 -3.04445604e-10 -3.08075047e-10] [-2.63657627e-10 1.52222802e-10 -3.08075047e-10] [ 2.63657627e-10 1.52222802e-10 -3.08075047e-10] [-2.63657627e-10 -1.52222802e-10 3.08075047e-10] [ 2.63657627e-10 -1.52222802e-10 3.08075047e-10] [-2.75341223e-26 3.04445604e-10 3.08075047e-10] [ 2.75341223e-26 -3.04445604e-10 -3.08075047e-10] [-2.63657627e-10 1.52222802e-10 -3.08075047e-10] [ 2.63657627e-10 1.52222802e-10 -3.08075047e-10] [-2.63657627e-10 -1.52222802e-10 3.08075047e-10] [ 2.63657627e-10 -1.52222802e-10 3.08075047e-10] [-4.82432111e-26 3.04445604e-10 3.08075047e-10] [ 4.82432111e-26 -3.04445604e-10 -3.08075047e-10] [-2.63657627e-10 1.52222802e-10 -3.08075047e-10] [ 2.63657627e-10 1.52222802e-10 -3.08075047e-10] [ 2.63657627e-10 1.52222802e-10 -3.08075047e-10] [-2.63657627e-10 1.52222802e-10 -3.08075047e-10] [ 1.68472814e-27 -3.04445604e-10 -3.08075047e-10] [-1.68472814e-27 3.04445604e-10 3.08075047e-10] [ 2.63657627e-10 -1.52222802e-10 3.08075047e-10] [-2.63657627e-10 -1.52222802e-10 3.08075047e-10] [ 2.63657627e-10 1.52222802e-10 -3.08075047e-10] [-2.63657627e-10 1.52222802e-10 -3.08075047e-10] [-2.41646660e-26 -3.04445604e-10 -3.08075047e-10] [ 2.41646660e-26 3.04445604e-10 3.08075047e-10] [ 2.63657627e-10 -1.52222802e-10 3.08075047e-10] [-2.63657627e-10 -1.52222802e-10 3.08075047e-10] [ 2.63657627e-10 1.52222802e-10 -3.08075047e-10] [-2.63657627e-10 1.52222802e-10 -3.08075047e-10] [ 9.99419994e-26 -3.04445604e-10 -3.08075047e-10] [-9.99419994e-26 3.04445604e-10 3.08075047e-10] [ 2.63657627e-10 -1.52222802e-10 3.08075047e-10] [-2.63657627e-10 -1.52222802e-10 3.08075047e-10]] stress = [-5.83191754e-13 -5.83191754e-13 -8.08252169e-13 -2.61039641e-44 -1.20913765e-44 1.91885812e-29] energy per atom = -4.879999994596932 =============================================== ==== 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 15:59:46 -176.908457 5.619205 BFGS: 1 15:59:46 -170.046353 11.108663 BFGS: 2 15:59:46 -179.992202 6.934925 BFGS: 3 15:59:46 -177.477892 4.067191 BFGS: 4 15:59:46 -177.851263 3.142024 BFGS: 5 15:59:47 -178.425889 3.590461 BFGS: 6 15:59:47 -178.825949 3.599003 BFGS: 7 15:59:47 -179.199848 3.596460 BFGS: 8 15:59:47 -179.572406 3.583693 BFGS: 9 15:59:47 -179.944632 3.566613 BFGS: 10 15:59:47 -180.316800 3.546856 BFGS: 11 15:59:47 -180.688785 3.525373 BFGS: 12 15:59:47 -181.060419 3.502715 BFGS: 13 15:59:47 -181.431545 3.479247 BFGS: 14 15:59:47 -181.802035 3.455221 BFGS: 15 15:59:47 -182.171802 3.430816 BFGS: 16 15:59:47 -182.540795 3.406162 BFGS: 17 15:59:47 -182.908998 3.381353 BFGS: 18 15:59:48 -183.276427 3.356456 BFGS: 19 15:59:48 -183.643123 3.331521 BFGS: 20 15:59:48 -184.009149 3.306581 BFGS: 21 15:59:48 -184.374585 3.281660 BFGS: 22 15:59:48 -184.739521 3.256777 BFGS: 23 15:59:48 -185.104054 3.231943 BFGS: 24 15:59:48 -185.468282 3.207170 BFGS: 25 15:59:48 -185.832298 3.182469 BFGS: 26 15:59:48 -186.196184 3.157851 BFGS: 27 15:59:48 -186.560009 3.133331 BFGS: 28 15:59:48 -186.923817 3.108927 BFGS: 29 15:59:48 -187.287628 3.084664 BFGS: 30 15:59:48 -187.651434 3.060566 BFGS: 31 15:59:48 -188.015193 3.036665 BFGS: 32 15:59:48 -188.378824 3.012997 BFGS: 33 15:59:49 -188.742210 2.989599 BFGS: 34 15:59:49 -189.105194 2.966510 BFGS: 35 15:59:49 -189.467572 2.943771 BFGS: 36 15:59:49 -189.829102 2.921422 BFGS: 37 15:59:49 -190.189498 2.899499 BFGS: 38 15:59:49 -190.548434 2.878036 BFGS: 39 15:59:49 -190.905555 2.857058 BFGS: 40 15:59:49 -191.260478 2.836586 BFGS: 41 15:59:49 -191.612807 2.816628 BFGS: 42 15:59:49 -191.962144 2.797185 BFGS: 43 15:59:49 -192.308100 2.778248 BFGS: 44 15:59:49 -192.650309 2.759797 BFGS: 45 15:59:49 -192.988440 2.741804 BFGS: 46 15:59:49 -193.322206 2.724232 BFGS: 47 15:59:49 -193.651372 2.707041 BFGS: 48 15:59:49 -193.975756 2.690184 BFGS: 49 15:59:50 -194.295235 2.673614 BFGS: 50 15:59:50 -194.609742 2.657284 BFGS: 51 15:59:50 -194.919259 2.641149 BFGS: 52 15:59:50 -195.223815 2.625166 BFGS: 53 15:59:50 -195.523479 2.609297 BFGS: 54 15:59:50 -195.818351 2.593507 BFGS: 55 15:59:50 -196.108559 2.577769 BFGS: 56 15:59:50 -196.394247 2.562056 BFGS: 57 15:59:50 -196.675575 2.546349 BFGS: 58 15:59:50 -196.952710 2.530632 BFGS: 59 15:59:50 -197.225822 2.514890 BFGS: 60 15:59:50 -197.495082 2.499113 BFGS: 61 15:59:50 -197.760658 2.483290 BFGS: 62 15:59:50 -198.022714 2.467419 BFGS: 63 15:59:50 -198.281405 2.451499 BFGS: 64 15:59:50 -198.536882 2.435530 BFGS: 65 15:59:50 -198.789287 2.419514 BFGS: 66 15:59:50 -199.038754 2.403454 BFGS: 67 15:59:50 -199.285409 2.387353 BFGS: 68 15:59:50 -199.529369 2.371216 BFGS: 69 15:59:50 -199.770744 2.355045 BFGS: 70 15:59:50 -200.009635 2.338847 BFGS: 71 15:59:51 -200.246138 2.322626 BFGS: 72 15:59:51 -200.480339 2.306388 BFGS: 73 15:59:51 -200.712320 2.290137 BFGS: 74 15:59:51 -200.942156 2.273879 BFGS: 75 15:59:51 -201.169916 2.257618 BFGS: 76 15:59:51 -201.395663 2.241361 BFGS: 77 15:59:51 -201.619458 2.225111 BFGS: 78 15:59:51 -201.841354 2.208874 BFGS: 79 15:59:51 -202.061402 2.192654 BFGS: 80 15:59:51 -202.279650 2.176455 BFGS: 81 15:59:51 -202.496140 2.160283 BFGS: 82 15:59:51 -202.710912 2.144141 BFGS: 83 15:59:51 -202.924005 2.128034 BFGS: 84 15:59:51 -203.135452 2.111965 BFGS: 85 15:59:51 -203.345286 2.095938 BFGS: 86 15:59:52 -203.553536 2.079957 BFGS: 87 15:59:52 -203.760231 2.064024 BFGS: 88 15:59:52 -203.965397 2.048144 BFGS: 89 15:59:52 -204.169059 2.032319 BFGS: 90 15:59:52 -204.371239 2.016552 BFGS: 91 15:59:52 -204.571960 2.000845 BFGS: 92 15:59:52 -204.771241 1.985201 BFGS: 93 15:59:52 -204.969102 1.969623 BFGS: 94 15:59:52 -205.165561 1.954113 BFGS: 95 15:59:52 -205.360636 1.938672 BFGS: 96 15:59:52 -205.554342 1.923303 BFGS: 97 15:59:52 -205.746696 1.908007 BFGS: 98 15:59:52 -205.937712 1.892787 BFGS: 99 15:59:52 -206.127405 1.877644 BFGS: 100 15:59:52 -206.315789 1.862579 BFGS: 101 15:59:52 -206.502876 1.847594 BFGS: 102 15:59:52 -206.688679 1.832691 BFGS: 103 15:59:52 -206.873210 1.817869 BFGS: 104 15:59:52 -207.056481 1.803132 BFGS: 105 15:59:53 -207.238504 1.788479 BFGS: 106 15:59:53 -207.419289 1.773912 BFGS: 107 15:59:53 -207.598847 1.759431 BFGS: 108 15:59:53 -207.777189 1.745039 BFGS: 109 15:59:53 -207.954324 1.730736 BFGS: 110 15:59:53 -208.130262 1.716525 BFGS: 111 15:59:53 -208.305013 1.702405 BFGS: 112 15:59:54 -208.478587 1.688377 BFGS: 113 15:59:54 -208.650992 1.674444 BFGS: 114 15:59:54 -208.822237 1.660605 BFGS: 115 15:59:54 -208.992332 1.646861 BFGS: 116 15:59:54 -209.161285 1.633213 BFGS: 117 15:59:54 -209.329104 1.619661 BFGS: 118 15:59:54 -209.495798 1.606206 BFGS: 119 15:59:54 -209.661376 1.592847 BFGS: 120 15:59:54 -209.825844 1.579585 BFGS: 121 15:59:54 -209.989212 1.566421 BFGS: 122 15:59:55 -210.151488 1.553354 BFGS: 123 15:59:55 -210.312679 1.540384 BFGS: 124 15:59:55 -210.472792 1.527511 BFGS: 125 15:59:55 -210.631837 1.514736 BFGS: 126 15:59:55 -210.789820 1.502057 BFGS: 127 15:59:55 -210.946748 1.489476 BFGS: 128 15:59:55 -211.102630 1.476991 BFGS: 129 15:59:55 -211.257473 1.464603 BFGS: 130 15:59:56 -211.411284 1.452311 BFGS: 131 15:59:56 -211.564071 1.440115 BFGS: 132 15:59:56 -211.715840 1.428015 BFGS: 133 15:59:56 -211.866599 1.416009 BFGS: 134 15:59:56 -212.016356 1.404099 BFGS: 135 15:59:56 -212.165116 1.392282 BFGS: 136 15:59:56 -212.312888 1.380560 BFGS: 137 15:59:56 -212.459678 1.368932 BFGS: 138 15:59:56 -212.605493 1.357396 BFGS: 139 15:59:56 -212.750341 1.345953 BFGS: 140 15:59:56 -212.894228 1.334603 BFGS: 141 15:59:56 -213.037161 1.323345 BFGS: 142 15:59:56 -213.179147 1.312179 BFGS: 143 15:59:57 -213.320193 1.301104 BFGS: 144 15:59:57 -213.460306 1.290120 BFGS: 145 15:59:57 -213.599493 1.279226 BFGS: 146 15:59:57 -213.737760 1.268422 BFGS: 147 15:59:57 -213.875114 1.257708 BFGS: 148 15:59:57 -214.011562 1.247082 BFGS: 149 15:59:57 -214.147110 1.236545 BFGS: 150 15:59:57 -214.281766 1.226096 BFGS: 151 15:59:57 -214.415535 1.215735 BFGS: 152 15:59:57 -214.548424 1.205460 BFGS: 153 15:59:57 -214.680440 1.195272 BFGS: 154 15:59:57 -214.811589 1.185170 BFGS: 155 15:59:57 -214.941877 1.175153 BFGS: 156 15:59:57 -215.071310 1.165220 BFGS: 157 15:59:57 -215.199895 1.155372 BFGS: 158 15:59:58 -215.327639 1.145608 BFGS: 159 15:59:58 -215.454546 1.135926 BFGS: 160 15:59:58 -215.580624 1.126326 BFGS: 161 15:59:58 -215.705878 1.116809 BFGS: 162 15:59:58 -215.830314 1.107372 BFGS: 163 15:59:58 -215.953939 1.098016 BFGS: 164 15:59:58 -216.076758 1.088740 BFGS: 165 15:59:58 -216.198777 1.079543 BFGS: 166 15:59:58 -216.320003 1.070425 BFGS: 167 15:59:58 -216.440439 1.061386 BFGS: 168 15:59:58 -216.560094 1.052423 BFGS: 169 15:59:58 -216.678971 1.043538 BFGS: 170 15:59:58 -216.797078 1.034729 BFGS: 171 15:59:58 -216.914419 1.025996 BFGS: 172 15:59:58 -217.030999 1.017338 BFGS: 173 15:59:58 -217.146826 1.008755 BFGS: 174 15:59:58 -217.261903 1.000248 BFGS: 175 15:59:58 -217.376237 0.991819 BFGS: 176 15:59:58 -217.489833 0.983467 BFGS: 177 15:59:58 -217.602697 0.975194 BFGS: 178 15:59:59 -217.714834 0.967000 BFGS: 179 15:59:59 -217.826250 0.958885 BFGS: 180 15:59:59 -217.936950 0.950849 BFGS: 181 15:59:59 -218.046940 0.942891 BFGS: 182 15:59:59 -218.156225 0.935011 BFGS: 183 15:59:59 -218.264810 0.927208 BFGS: 184 15:59:59 -218.372702 0.919483 BFGS: 185 15:59:59 -218.479905 0.911834 BFGS: 186 15:59:59 -218.586426 0.904259 BFGS: 187 15:59:59 -218.692268 0.896760 BFGS: 188 15:59:59 -218.797439 0.889333 BFGS: 189 15:59:59 -218.901942 0.881979 BFGS: 190 15:59:59 -219.005784 0.874696 BFGS: 191 15:59:59 -219.108969 0.867482 BFGS: 192 15:59:59 -219.211504 0.860338 BFGS: 193 15:59:59 -219.313392 0.853260 BFGS: 194 15:59:59 -219.414640 0.846248 BFGS: 195 15:59:59 -219.515252 0.839301 BFGS: 196 15:59:59 -219.615234 0.832417 BFGS: 197 15:59:59 -219.714591 0.825594 BFGS: 198 15:59:59 -219.813327 0.818833 BFGS: 199 15:59:59 -219.911451 0.812136 BFGS: 200 16:00:00 -220.008966 0.805500 BFGS: 201 16:00:00 -220.105878 0.798922 BFGS: 202 16:00:00 -220.202192 0.792401 BFGS: 203 16:00:00 -220.297913 0.785935 BFGS: 204 16:00:00 -220.393045 0.779522 BFGS: 205 16:00:00 -220.487593 0.773160 BFGS: 206 16:00:00 -220.581562 0.766847 BFGS: 207 16:00:00 -220.674957 0.760582 BFGS: 208 16:00:00 -220.767782 0.754363 BFGS: 209 16:00:00 -220.860041 0.748188 BFGS: 210 16:00:00 -220.951739 0.742055 BFGS: 211 16:00:00 -221.042881 0.735962 BFGS: 212 16:00:00 -221.133470 0.729907 BFGS: 213 16:00:00 -221.223511 0.723889 BFGS: 214 16:00:00 -221.313008 0.717905 BFGS: 215 16:00:00 -221.401965 0.711953 BFGS: 216 16:00:00 -221.490386 0.706031 BFGS: 217 16:00:00 -221.578275 0.700138 BFGS: 218 16:00:00 -221.665635 0.694271 BFGS: 219 16:00:00 -221.752471 0.688429 BFGS: 220 16:00:00 -221.838786 0.682609 BFGS: 221 16:00:00 -221.924583 0.676809 BFGS: 222 16:00:00 -222.009866 0.671027 BFGS: 223 16:00:01 -222.094638 0.665262 BFGS: 224 16:00:01 -222.178902 0.659510 BFGS: 225 16:00:01 -222.262661 0.653771 BFGS: 226 16:00:01 -222.345919 0.648041 BFGS: 227 16:00:01 -222.428678 0.642320 BFGS: 228 16:00:01 -222.510940 0.636604 BFGS: 229 16:00:01 -222.592708 0.630892 BFGS: 230 16:00:01 -222.673984 0.625181 BFGS: 231 16:00:01 -222.754771 0.619470 BFGS: 232 16:00:01 -222.835071 0.613756 BFGS: 233 16:00:01 -222.914885 0.608037 BFGS: 234 16:00:01 -222.994215 0.602585 BFGS: 235 16:00:01 -223.073063 0.599056 BFGS: 236 16:00:01 -223.151429 0.595533 BFGS: 237 16:00:01 -223.229316 0.592017 BFGS: 238 16:00:01 -223.306725 0.588511 BFGS: 239 16:00:01 -223.383658 0.585016 BFGS: 240 16:00:01 -223.460116 0.581537 BFGS: 241 16:00:01 -223.536101 0.578073 BFGS: 242 16:00:01 -223.611616 0.574628 BFGS: 243 16:00:01 -223.686664 0.571202 BFGS: 244 16:00:01 -223.761246 0.567797 BFGS: 245 16:00:02 -223.835366 0.564413 BFGS: 246 16:00:02 -223.909025 0.561051 BFGS: 247 16:00:02 -223.982226 0.557711 BFGS: 248 16:00:02 -224.054974 0.554395 BFGS: 249 16:00:02 -224.127316 0.551145 BFGS: 250 16:00:02 -224.199226 0.547972 BFGS: 251 16:00:02 -224.270730 0.544855 BFGS: 252 16:00:02 -224.341825 0.541817 BFGS: 253 16:00:02 -224.412526 0.538851 BFGS: 254 16:00:02 -224.482836 0.535967 BFGS: 255 16:00:02 -224.552768 0.533163 BFGS: 256 16:00:02 -224.622329 0.530444 BFGS: 257 16:00:02 -224.691529 0.527810 BFGS: 258 16:00:02 -224.760378 0.525265 BFGS: 259 16:00:02 -224.828886 0.522808 BFGS: 260 16:00:02 -224.897063 0.520442 BFGS: 261 16:00:02 -224.964920 0.518168 BFGS: 262 16:00:02 -225.032469 0.515986 BFGS: 263 16:00:02 -225.099719 0.513897 BFGS: 264 16:00:02 -225.166683 0.511900 BFGS: 265 16:00:02 -225.233373 0.509996 BFGS: 266 16:00:03 -225.299800 0.508184 BFGS: 267 16:00:03 -225.365976 0.506464 BFGS: 268 16:00:03 -225.431913 0.504833 BFGS: 269 16:00:03 -225.497623 0.503290 BFGS: 270 16:00:03 -225.563117 0.501833 BFGS: 271 16:00:03 -225.628409 0.500458 BFGS: 272 16:00:03 -225.693508 0.499163 BFGS: 273 16:00:03 -225.758426 0.497943 BFGS: 274 16:00:03 -225.823173 0.496793 BFGS: 275 16:00:03 -225.887759 0.495708 BFGS: 276 16:00:03 -225.952194 0.494682 BFGS: 277 16:00:03 -226.016485 0.493707 BFGS: 278 16:00:03 -226.080639 0.492777 BFGS: 279 16:00:03 -226.144663 0.491882 BFGS: 280 16:00:03 -226.208560 0.491013 BFGS: 281 16:00:04 -226.272333 0.490159 BFGS: 282 16:00:04 -226.335984 0.489310 BFGS: 283 16:00:04 -226.399512 0.488454 BFGS: 284 16:00:04 -226.462914 0.487577 BFGS: 285 16:00:04 -226.526186 0.486665 BFGS: 286 16:00:04 -226.589321 0.485704 BFGS: 287 16:00:04 -226.652310 0.484679 BFGS: 288 16:00:04 -226.715143 0.483572 BFGS: 289 16:00:04 -226.777806 0.482369 BFGS: 290 16:00:04 -226.840285 0.481055 BFGS: 291 16:00:04 -226.902563 0.479616 BFGS: 292 16:00:04 -226.964621 0.478035 BFGS: 293 16:00:04 -227.026440 0.476298 BFGS: 294 16:00:04 -227.087998 0.474387 BFGS: 295 16:00:05 -227.149274 0.472286 BFGS: 296 16:00:05 -227.210244 0.469980 BFGS: 297 16:00:05 -227.270883 0.467450 BFGS: 298 16:00:05 -227.331168 0.464682 BFGS: 299 16:00:05 -227.391075 0.461658 BFGS: 300 16:00:05 -227.450580 0.458365 BFGS: 301 16:00:05 -227.509659 0.454788 BFGS: 302 16:00:05 -227.568290 0.450914 BFGS: 303 16:00:05 -227.626456 0.446729 BFGS: 304 16:00:05 -227.684136 0.442224 BFGS: 305 16:00:06 -227.741317 0.437389 BFGS: 306 16:00:06 -227.797987 0.432216 BFGS: 307 16:00:06 -227.854138 0.426699 BFGS: 308 16:00:06 -227.909766 0.420835 BFGS: 309 16:00:06 -227.964872 0.414622 BFGS: 310 16:00:06 -228.019461 0.408061 BFGS: 311 16:00:06 -228.073545 0.401154 BFGS: 312 16:00:06 -228.127138 0.393907 BFGS: 313 16:00:06 -228.180264 0.386327 BFGS: 314 16:00:06 -228.232949 0.378425 BFGS: 315 16:00:07 -228.285226 0.370215 BFGS: 316 16:00:07 -228.337245 0.364645 BFGS: 317 16:00:07 -228.389129 0.362682 BFGS: 318 16:00:07 -228.440727 0.361048 BFGS: 319 16:00:07 -228.492183 0.359480 BFGS: 320 16:00:07 -228.543417 0.358127 BFGS: 321 16:00:07 -228.594516 0.356848 BFGS: 322 16:00:07 -228.645440 0.355731 BFGS: 323 16:00:07 -228.696244 0.354700 BFGS: 324 16:00:07 -228.746910 0.353804 BFGS: 325 16:00:07 -228.797475 0.353002 BFGS: 326 16:00:07 -228.847934 0.352320 BFGS: 327 16:00:07 -228.898315 0.351734 BFGS: 328 16:00:07 -228.948620 0.351258 BFGS: 329 16:00:07 -228.998869 0.350875 BFGS: 330 16:00:07 -229.049070 0.350593 BFGS: 331 16:00:08 -229.099240 0.350398 BFGS: 332 16:00:08 -229.149386 0.350292 BFGS: 333 16:00:08 -229.199522 0.350262 BFGS: 334 16:00:08 -229.249659 0.350292 BFGS: 335 16:00:08 -229.299811 0.350377 BFGS: 336 16:00:08 -229.349989 0.350516 BFGS: 337 16:00:08 -229.400207 0.350700 BFGS: 338 16:00:08 -229.450473 0.350924 BFGS: 339 16:00:08 -229.500797 0.351177 BFGS: 340 16:00:08 -229.551185 0.351449 BFGS: 341 16:00:08 -229.601641 0.351728 BFGS: 342 16:00:08 -229.652167 0.352003 BFGS: 343 16:00:08 -229.702764 0.352258 BFGS: 344 16:00:08 -229.753427 0.352481 BFGS: 345 16:00:09 -229.804151 0.352658 BFGS: 346 16:00:09 -229.854930 0.352779 BFGS: 347 16:00:09 -229.905758 0.352831 BFGS: 348 16:00:09 -229.956627 0.352800 BFGS: 349 16:00:09 -230.007528 0.352671 BFGS: 350 16:00:09 -230.058455 0.352427 BFGS: 351 16:00:09 -230.109397 0.352044 BFGS: 352 16:00:09 -230.160345 0.351497 BFGS: 353 16:00:09 -230.211289 0.350761 BFGS: 354 16:00:09 -230.262216 0.349811 BFGS: 355 16:00:09 -230.313113 0.348617 BFGS: 356 16:00:09 -230.363963 0.347153 BFGS: 357 16:00:10 -230.414750 0.345387 BFGS: 358 16:00:10 -230.465456 0.343290 BFGS: 359 16:00:10 -230.516063 0.340829 BFGS: 360 16:00:10 -230.566551 0.337971 BFGS: 361 16:00:10 -230.616900 0.334683 BFGS: 362 16:00:10 -230.667093 0.330930 BFGS: 363 16:00:10 -230.717110 0.326678 BFGS: 364 16:00:10 -230.766935 0.321890 BFGS: 365 16:00:10 -230.816552 0.316530 BFGS: 366 16:00:11 -230.865946 0.310560 BFGS: 367 16:00:11 -230.915103 0.303943 BFGS: 368 16:00:11 -230.964014 0.296638 BFGS: 369 16:00:11 -231.012665 0.288604 BFGS: 370 16:00:11 -231.061048 0.279797 BFGS: 371 16:00:11 -231.109149 0.270173 BFGS: 372 16:00:11 -231.156955 0.276520 BFGS: 373 16:00:11 -231.204448 0.284592 BFGS: 374 16:00:11 -231.251603 0.293500 BFGS: 375 16:00:11 -231.298388 0.303190 BFGS: 376 16:00:11 -231.344873 0.311837 BFGS: 377 16:00:11 -231.392046 0.319816 BFGS: 378 16:00:12 -231.441588 0.365868 BFGS: 379 16:00:12 -231.501294 0.505391 BFGS: 380 16:00:12 -231.602087 0.795936 BFGS: 381 16:00:12 -231.825540 0.627819 BFGS: 382 16:00:12 -231.834433 0.846087 BFGS: 383 16:00:12 -231.866383 0.437836 BFGS: 384 16:00:12 -231.874187 0.202147 BFGS: 385 16:00:12 -231.880878 0.210632 BFGS: 386 16:00:12 -231.900875 0.519001 BFGS: 387 16:00:13 -231.918086 0.802043 BFGS: 388 16:00:13 -231.936790 0.978839 BFGS: 389 16:00:13 -231.957188 1.107395 BFGS: 390 16:00:13 -231.978895 1.199165 BFGS: 391 16:00:13 -232.001598 1.271558 BFGS: 392 16:00:13 -232.025043 1.326135 BFGS: 393 16:00:13 -232.049059 1.370005 BFGS: 394 16:00:13 -232.073505 1.403229 BFGS: 395 16:00:13 -232.098278 1.429387 BFGS: 396 16:00:13 -232.123287 1.448372 BFGS: 397 16:00:13 -232.148461 1.462231 BFGS: 398 16:00:13 -232.173737 1.470976 BFGS: 399 16:00:13 -232.199065 1.475969 BFGS: 400 16:00:13 -232.224408 1.477636 BFGS: 401 16:00:13 -232.249757 1.478345 BFGS: 402 16:00:13 -232.275171 1.477223 BFGS: 403 16:00:13 -232.300717 1.473758 BFGS: 404 16:00:13 -232.326467 1.467116 BFGS: 405 16:00:13 -232.352503 1.456751 BFGS: 406 16:00:13 -232.378926 1.441796 BFGS: 407 16:00:14 -232.405852 1.421631 BFGS: 408 16:00:14 -232.433415 1.395351 BFGS: 409 16:00:14 -232.461758 1.362356 BFGS: 410 16:00:14 -232.491034 1.321916 BFGS: 411 16:00:14 -232.521387 1.273800 BFGS: 412 16:00:14 -232.552941 1.217791 BFGS: 413 16:00:14 -232.585762 1.154367 BFGS: 414 16:00:14 -232.619813 1.084581 BFGS: 415 16:00:14 -232.655385 1.015477 BFGS: 416 16:00:14 -232.687859 0.886174 BFGS: 417 16:00:14 -232.716694 0.751411 BFGS: 418 16:00:14 -232.742587 0.622230 BFGS: 419 16:00:14 -232.766217 0.505986 BFGS: 420 16:00:14 -232.788564 0.400668 BFGS: 421 16:00:14 -232.809587 0.304826 BFGS: 422 16:00:14 -232.829417 0.216118 BFGS: 423 16:00:14 -232.848136 0.140644 BFGS: 424 16:00:14 -232.865416 0.125795 BFGS: 425 16:00:14 -232.881413 0.155033 BFGS: 426 16:00:14 -232.937568 0.241595 BFGS: 427 16:00:14 -232.995718 0.774201 BFGS: 428 16:00:14 -233.023323 0.915311 BFGS: 429 16:00:14 -233.052314 1.101832 BFGS: 430 16:00:14 -233.078453 1.165695 BFGS: 431 16:00:14 -233.107769 1.227371 BFGS: 432 16:00:15 -233.137082 1.290518 BFGS: 433 16:00:15 -233.167359 1.356235 BFGS: 434 16:00:15 -233.199507 1.423676 BFGS: 435 16:00:15 -233.233815 1.491045 BFGS: 436 16:00:15 -233.270307 1.557141 BFGS: 437 16:00:15 -233.308941 1.620945 BFGS: 438 16:00:15 -233.349661 1.681633 BFGS: 439 16:00:15 -233.392387 1.738450 BFGS: 440 16:00:15 -233.437009 1.790707 BFGS: 441 16:00:15 -233.483365 1.837736 BFGS: 442 16:00:15 -233.531236 1.878882 BFGS: 443 16:00:15 -233.580335 1.913493 BFGS: 444 16:00:15 -233.630305 1.940922 BFGS: 445 16:00:15 -233.680717 1.960536 BFGS: 446 16:00:15 -233.731074 1.971647 BFGS: 447 16:00:15 -233.780981 1.975209 BFGS: 448 16:00:15 -233.830041 1.969629 BFGS: 449 16:00:15 -233.877860 1.955161 BFGS: 450 16:00:15 -233.923989 1.930140 BFGS: 451 16:00:15 -233.968000 1.894990 BFGS: 452 16:00:15 -234.009428 1.848133 BFGS: 453 16:00:15 -234.047850 1.790280 BFGS: 454 16:00:15 -234.082842 1.720246 BFGS: 455 16:00:15 -234.114045 1.639157 BFGS: 456 16:00:16 -234.141153 1.546750 BFGS: 457 16:00:16 -234.163967 1.444849 BFGS: 458 16:00:16 -234.182422 1.334785 BFGS: 459 16:00:16 -234.196645 1.219355 BFGS: 460 16:00:16 -234.207044 1.100483 BFGS: 461 16:00:16 -234.214626 0.980727 BFGS: 462 16:00:16 -234.221921 0.838978 BFGS: 463 16:00:16 -234.228796 0.666221 BFGS: 464 16:00:16 -234.234469 0.471164 BFGS: 465 16:00:16 -234.238299 0.262816 BFGS: 466 16:00:16 -234.239947 0.045592 BFGS: 467 16:00:16 -234.239999 0.011625 BFGS: 468 16:00:16 -234.239999 0.006053 BFGS: 469 16:00:16 -234.240000 0.000010 BFGS: 470 16:00:16 -234.240000 0.000000 BFGS: 471 16:00:16 -234.240000 0.000000 Minimization converged after 471 steps. Maximum force component: 4.26606897955632e-12 eV/Angstrom Maximum stress component: 8.771933393727263e-15 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 9.71688771e-01] [4.04180308e-17 9.58354518e-17 5.28311229e-01] [6.66666667e-01 3.33333333e-01 3.05022104e-01] [6.66666667e-01 3.33333333e-01 8.61644562e-01] [3.33333333e-01 6.66666667e-01 6.38355438e-01] [3.33333333e-01 6.66666667e-01 1.94977896e-01] [1.79897864e-16 3.04826159e-16 2.83112290e-02] [1.43809785e-16 2.17650610e-16 4.71688771e-01] [6.66666667e-01 3.33333333e-01 3.61644562e-01] [6.66666667e-01 3.33333333e-01 8.05022104e-01] [3.33333333e-01 6.66666667e-01 6.94977896e-01] [3.33333333e-01 6.66666667e-01 1.38355438e-01] [7.29952882e-01 9.69254635e-01 7.29403849e-01] [3.07453652e-02 7.60698248e-01 7.29403849e-01] [2.39301752e-01 2.70047118e-01 7.29403849e-01] [9.69254635e-01 7.29952882e-01 7.70596151e-01] [7.60698248e-01 3.07453652e-02 7.70596151e-01] [2.70047118e-01 2.39301752e-01 7.70596151e-01] [3.96619549e-01 3.02587968e-01 6.27371826e-02] [6.97412032e-01 9.40315809e-02 6.27371826e-02] [9.05968419e-01 6.03380451e-01 6.27371826e-02] [6.35921302e-01 6.32862157e-02 1.03929484e-01] [4.27364914e-01 3.64078698e-01 1.03929484e-01] [9.36713784e-01 5.72635086e-01 1.03929484e-01] [6.32862157e-02 6.35921302e-01 3.96070516e-01] [3.64078698e-01 4.27364914e-01 3.96070516e-01] [5.72635086e-01 9.36713784e-01 3.96070516e-01] [3.02587968e-01 3.96619549e-01 4.37262817e-01] [9.40315809e-02 6.97412032e-01 4.37262817e-01] [6.03380451e-01 9.05968419e-01 4.37262817e-01] [2.70047118e-01 3.07453652e-02 2.70596151e-01] [9.69254635e-01 2.39301752e-01 2.70596151e-01] [7.60698248e-01 7.29952882e-01 2.70596151e-01] [3.07453652e-02 2.70047118e-01 2.29403849e-01] [2.39301752e-01 9.69254635e-01 2.29403849e-01] [7.29952882e-01 7.60698248e-01 2.29403849e-01] [9.36713784e-01 3.64078698e-01 6.03929484e-01] [6.35921302e-01 5.72635086e-01 6.03929484e-01] [4.27364914e-01 6.32862157e-02 6.03929484e-01] [6.97412032e-01 6.03380451e-01 5.62737183e-01] [9.05968419e-01 3.02587968e-01 5.62737183e-01] [3.96619549e-01 9.40315809e-02 5.62737183e-01] [6.03380451e-01 6.97412032e-01 9.37262817e-01] [3.02587968e-01 9.05968419e-01 9.37262817e-01] [9.40315809e-02 3.96619549e-01 9.37262817e-01] [3.64078698e-01 9.36713784e-01 8.96070516e-01] [5.72635086e-01 6.35921302e-01 8.96070516e-01] [6.32862157e-02 4.27364914e-01 8.96070516e-01]] cellpar = Cell([[14.172647899775647, -1.9364543318928377e-16, -4.442676082036819e-16], [-7.086323949887823, 12.273873120097878, -7.044536779288584e-16], [6.534547535968631e-16, 1.0497501949742282e-15, 19.426918551233406]]) forces = [[-1.43495894e-28 -2.30520694e-28 -4.26606898e-12] [ 1.43495894e-28 2.30520694e-28 4.26606898e-12] [-1.43495894e-28 -2.30520694e-28 -4.26606898e-12] [ 1.43495894e-28 2.30520694e-28 4.26606898e-12] [-1.43495894e-28 -2.30520694e-28 -4.26606898e-12] [ 1.43495894e-28 2.30520694e-28 4.26606898e-12] [ 1.43495894e-28 2.30520694e-28 4.26606898e-12] [-1.43495894e-28 -2.30520694e-28 -4.26606898e-12] [ 1.43495894e-28 2.30520694e-28 4.26606898e-12] [-1.43495894e-28 -2.30520694e-28 -4.26606898e-12] [ 1.43495894e-28 2.30520694e-28 4.26606898e-12] [-1.43495894e-28 -2.30520694e-28 -4.26606898e-12] [ 1.15433850e-29 -9.78844908e-14 -1.03275413e-13] [ 8.47704557e-14 4.89422454e-14 -1.03275413e-13] [-8.47704557e-14 4.89422454e-14 -1.03275413e-13] [-8.47704557e-14 -4.89422454e-14 1.03275413e-13] [-1.15433850e-29 9.78844908e-14 1.03275413e-13] [ 8.47704557e-14 -4.89422454e-14 1.03275413e-13] [ 1.06466391e-29 -9.78844908e-14 -1.03275413e-13] [ 8.47704557e-14 4.89422454e-14 -1.03275413e-13] [-8.47704557e-14 4.89422454e-14 -1.03275413e-13] [-8.47704557e-14 -4.89422454e-14 1.03275413e-13] [-1.06466391e-29 9.78844908e-14 1.03275413e-13] [ 8.47704557e-14 -4.89422454e-14 1.03275413e-13] [-8.83080338e-30 -9.78844908e-14 -1.03275413e-13] [ 8.47704557e-14 4.89422454e-14 -1.03275413e-13] [-8.47704557e-14 4.89422454e-14 -1.03275413e-13] [-8.47704557e-14 -4.89422454e-14 1.03275413e-13] [ 8.83080338e-30 9.78844908e-14 1.03275413e-13] [ 8.47704557e-14 -4.89422454e-14 1.03275413e-13] [ 5.35517948e-29 9.78844908e-14 1.03275413e-13] [-8.47704557e-14 -4.89422454e-14 1.03275413e-13] [ 8.47704557e-14 -4.89422454e-14 1.03275413e-13] [ 8.47704557e-14 4.89422454e-14 -1.03275413e-13] [-5.35517948e-29 -9.78844908e-14 -1.03275413e-13] [-8.47704557e-14 4.89422454e-14 -1.03275413e-13] [-5.48228498e-29 9.78844908e-14 1.03275413e-13] [-8.47704557e-14 -4.89422454e-14 1.03275413e-13] [ 8.47704557e-14 -4.89422454e-14 1.03275413e-13] [ 8.47704557e-14 4.89422454e-14 -1.03275413e-13] [ 5.48228498e-29 -9.78844908e-14 -1.03275413e-13] [-8.47704557e-14 4.89422454e-14 -1.03275413e-13] [ 6.50840078e-29 9.78844908e-14 1.03275413e-13] [-8.47704557e-14 -4.89422454e-14 1.03275413e-13] [ 8.47704557e-14 -4.89422454e-14 1.03275413e-13] [ 8.47704557e-14 4.89422454e-14 -1.03275413e-13] [-6.50840078e-29 -9.78844908e-14 -1.03275413e-13] [-8.47704557e-14 4.89422454e-14 -1.03275413e-13]] stress = [-1.96748364e-16 -1.96748364e-16 -8.77193339e-15 6.50369636e-31 1.76543719e-31 9.84907382e-32] energy per atom = -4.879999994596933 =============================================== 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