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 14:58:05 -186.998171 3.546824 BFGS: 1 14:58:06 -172.233572 20.207075 BFGS: 2 14:58:06 -188.082699 2.479632 BFGS: 3 14:58:06 -188.383052 2.755615 BFGS: 4 14:58:06 -188.740994 2.895313 BFGS: 5 14:58:06 -189.077026 3.136417 BFGS: 6 14:58:06 -189.379398 3.306696 BFGS: 7 14:58:06 -189.670967 3.288973 BFGS: 8 14:58:06 -192.138759 7.114687 BFGS: 9 14:58:07 -192.788575 5.871677 BFGS: 10 14:58:07 -193.291203 5.016340 BFGS: 11 14:58:07 -189.740199 10.664721 BFGS: 12 14:58:07 -191.663066 9.653001 BFGS: 13 14:58:07 -190.456332 3.657479 BFGS: 14 14:58:07 -191.215741 4.792869 BFGS: 15 14:58:08 -193.156653 6.376343 BFGS: 16 14:58:08 -194.213241 2.258514 BFGS: 17 14:58:08 -194.308883 2.815917 BFGS: 18 14:58:08 -194.535310 2.921196 BFGS: 19 14:58:08 -194.792456 3.018665 BFGS: 20 14:58:08 -195.060036 3.073485 BFGS: 21 14:58:09 -195.335473 3.110033 BFGS: 22 14:58:09 -195.616737 3.135754 BFGS: 23 14:58:09 -195.902343 3.160798 BFGS: 24 14:58:09 -196.191166 3.306809 BFGS: 25 14:58:09 -196.482276 3.433272 BFGS: 26 14:58:09 -196.774840 3.542754 BFGS: 27 14:58:10 -197.068071 3.636834 BFGS: 28 14:58:10 -197.361206 3.716549 BFGS: 29 14:58:10 -197.653511 3.782652 BFGS: 30 14:58:10 -197.944298 3.835783 BFGS: 31 14:58:10 -198.232947 3.876559 BFGS: 32 14:58:10 -198.518925 3.905639 BFGS: 33 14:58:11 -198.801793 3.923747 BFGS: 34 14:58:11 -199.081215 3.931675 BFGS: 35 14:58:11 -199.356952 3.930278 BFGS: 36 14:58:11 -199.628856 3.920444 BFGS: 37 14:58:11 -199.896850 3.903083 BFGS: 38 14:58:11 -200.160922 3.879095 BFGS: 39 14:58:11 -200.421106 3.849354 BFGS: 40 14:58:12 -200.677471 3.814692 BFGS: 41 14:58:12 -200.930110 3.775886 BFGS: 42 14:58:12 -201.179134 3.733652 BFGS: 43 14:58:12 -201.424660 3.688639 BFGS: 44 14:58:12 -201.666814 3.641431 BFGS: 45 14:58:13 -201.905719 3.592546 BFGS: 46 14:58:13 -202.141500 3.542441 BFGS: 47 14:58:13 -202.374277 3.491514 BFGS: 48 14:58:13 -202.604167 3.440109 BFGS: 49 14:58:13 -202.831281 3.388522 BFGS: 50 14:58:13 -203.055726 3.337005 BFGS: 51 14:58:13 -203.277602 3.285770 BFGS: 52 14:58:13 -203.497006 3.234997 BFGS: 53 14:58:13 -203.714028 3.184836 BFGS: 54 14:58:14 -203.928753 3.135408 BFGS: 55 14:58:14 -204.141261 3.086811 BFGS: 56 14:58:14 -204.351629 3.039125 BFGS: 57 14:58:14 -204.559926 2.992407 BFGS: 58 14:58:14 -204.766220 2.946703 BFGS: 59 14:58:14 -204.970573 2.902045 BFGS: 60 14:58:14 -205.173044 2.858452 BFGS: 61 14:58:14 -205.373686 2.815935 BFGS: 62 14:58:14 -205.572553 2.774495 BFGS: 63 14:58:14 -205.769691 2.734127 BFGS: 64 14:58:14 -205.965148 2.694820 BFGS: 65 14:58:15 -206.158966 2.656559 BFGS: 66 14:58:15 -206.351186 2.619324 BFGS: 67 14:58:15 -206.541844 2.583094 BFGS: 68 14:58:15 -206.730978 2.547843 BFGS: 69 14:58:15 -206.918620 2.513544 BFGS: 70 14:58:15 -207.104804 2.480170 BFGS: 71 14:58:15 -207.289557 2.447694 BFGS: 72 14:58:15 -207.472910 2.424976 BFGS: 73 14:58:15 -207.654888 2.404746 BFGS: 74 14:58:15 -207.835516 2.384700 BFGS: 75 14:58:16 -208.014819 2.364836 BFGS: 76 14:58:16 -208.192818 2.345154 BFGS: 77 14:58:16 -208.369535 2.325651 BFGS: 78 14:58:16 -208.544991 2.306326 BFGS: 79 14:58:16 -208.719203 2.287176 BFGS: 80 14:58:16 -208.892191 2.268200 BFGS: 81 14:58:17 -209.063971 2.249394 BFGS: 82 14:58:17 -209.234560 2.230758 BFGS: 83 14:58:17 -209.403973 2.212288 BFGS: 84 14:58:17 -209.572226 2.193983 BFGS: 85 14:58:17 -209.739333 2.175839 BFGS: 86 14:58:17 -209.905306 2.157855 BFGS: 87 14:58:17 -210.070160 2.140029 BFGS: 88 14:58:17 -210.233907 2.122357 BFGS: 89 14:58:17 -210.396558 2.104838 BFGS: 90 14:58:17 -210.558125 2.087469 BFGS: 91 14:58:18 -210.718620 2.070249 BFGS: 92 14:58:18 -210.878052 2.053175 BFGS: 93 14:58:18 -211.036432 2.036245 BFGS: 94 14:58:18 -211.193771 2.019457 BFGS: 95 14:58:18 -211.350076 2.002809 BFGS: 96 14:58:18 -211.505359 1.986300 BFGS: 97 14:58:18 -211.659627 1.969926 BFGS: 98 14:58:18 -211.812890 1.953687 BFGS: 99 14:58:18 -211.965155 1.937581 BFGS: 100 14:58:18 -212.116432 1.921606 BFGS: 101 14:58:18 -212.266727 1.905760 BFGS: 102 14:58:18 -212.416049 1.890042 BFGS: 103 14:58:18 -212.564405 1.874450 BFGS: 104 14:58:18 -212.711802 1.858982 BFGS: 105 14:58:18 -212.858249 1.843638 BFGS: 106 14:58:19 -213.003751 1.828416 BFGS: 107 14:58:19 -213.148316 1.813314 BFGS: 108 14:58:19 -213.291950 1.798332 BFGS: 109 14:58:19 -213.434660 1.783467 BFGS: 110 14:58:19 -213.576453 1.768720 BFGS: 111 14:58:19 -213.717335 1.754088 BFGS: 112 14:58:19 -213.857312 1.739571 BFGS: 113 14:58:19 -213.996390 1.725168 BFGS: 114 14:58:19 -214.134576 1.710878 BFGS: 115 14:58:19 -214.271875 1.696699 BFGS: 116 14:58:19 -214.408294 1.682632 BFGS: 117 14:58:19 -214.543838 1.668674 BFGS: 118 14:58:19 -214.678513 1.654826 BFGS: 119 14:58:20 -214.812325 1.641085 BFGS: 120 14:58:20 -214.945280 1.627452 BFGS: 121 14:58:20 -215.077382 1.613926 BFGS: 122 14:58:20 -215.208638 1.600506 BFGS: 123 14:58:20 -215.339053 1.587191 BFGS: 124 14:58:20 -215.468632 1.573981 BFGS: 125 14:58:20 -215.597381 1.560875 BFGS: 126 14:58:20 -215.725304 1.547872 BFGS: 127 14:58:20 -215.852407 1.534971 BFGS: 128 14:58:20 -215.978696 1.522171 BFGS: 129 14:58:20 -216.104174 1.509473 BFGS: 130 14:58:20 -216.228847 1.496874 BFGS: 131 14:58:20 -216.352720 1.484374 BFGS: 132 14:58:20 -216.475798 1.471973 BFGS: 133 14:58:20 -216.598085 1.459670 BFGS: 134 14:58:21 -216.719586 1.447463 BFGS: 135 14:58:21 -216.840307 1.435352 BFGS: 136 14:58:21 -216.960251 1.423337 BFGS: 137 14:58:21 -217.079424 1.411415 BFGS: 138 14:58:21 -217.197830 1.399588 BFGS: 139 14:58:21 -217.315473 1.387853 BFGS: 140 14:58:21 -217.432358 1.376210 BFGS: 141 14:58:21 -217.548489 1.364659 BFGS: 142 14:58:21 -217.663872 1.353197 BFGS: 143 14:58:21 -217.778509 1.341826 BFGS: 144 14:58:21 -217.892406 1.330543 BFGS: 145 14:58:21 -218.005567 1.319349 BFGS: 146 14:58:21 -218.117995 1.308242 BFGS: 147 14:58:21 -218.229696 1.297221 BFGS: 148 14:58:22 -218.340674 1.286287 BFGS: 149 14:58:22 -218.450932 1.275437 BFGS: 150 14:58:22 -218.560475 1.264672 BFGS: 151 14:58:22 -218.669306 1.253991 BFGS: 152 14:58:22 -218.777430 1.243393 BFGS: 153 14:58:22 -218.884851 1.232877 BFGS: 154 14:58:22 -218.991573 1.222443 BFGS: 155 14:58:22 -219.097599 1.212090 BFGS: 156 14:58:22 -219.202934 1.201817 BFGS: 157 14:58:22 -219.307581 1.191624 BFGS: 158 14:58:22 -219.411544 1.181510 BFGS: 159 14:58:22 -219.514827 1.171475 BFGS: 160 14:58:22 -219.617435 1.161518 BFGS: 161 14:58:23 -219.719369 1.151638 BFGS: 162 14:58:23 -219.820635 1.141835 BFGS: 163 14:58:23 -219.921235 1.132108 BFGS: 164 14:58:23 -220.021174 1.122456 BFGS: 165 14:58:23 -220.120455 1.112880 BFGS: 166 14:58:23 -220.219082 1.103379 BFGS: 167 14:58:23 -220.317058 1.093951 BFGS: 168 14:58:23 -220.414386 1.084596 BFGS: 169 14:58:23 -220.511071 1.075315 BFGS: 170 14:58:23 -220.607116 1.066105 BFGS: 171 14:58:23 -220.702524 1.056968 BFGS: 172 14:58:23 -220.797299 1.047903 BFGS: 173 14:58:24 -220.891445 1.038916 BFGS: 174 14:58:24 -220.984967 1.030010 BFGS: 175 14:58:24 -221.077866 1.021182 BFGS: 176 14:58:24 -221.170148 1.012432 BFGS: 177 14:58:24 -221.261818 1.003759 BFGS: 178 14:58:24 -221.352878 0.995160 BFGS: 179 14:58:24 -221.443333 0.986634 BFGS: 180 14:58:24 -221.533187 0.978182 BFGS: 181 14:58:24 -221.622444 0.969802 BFGS: 182 14:58:24 -221.711107 0.961492 BFGS: 183 14:58:24 -221.799180 0.953253 BFGS: 184 14:58:24 -221.886668 0.945083 BFGS: 185 14:58:24 -221.973573 0.936982 BFGS: 186 14:58:25 -222.059899 0.928948 BFGS: 187 14:58:25 -222.145651 0.920986 BFGS: 188 14:58:25 -222.230831 0.913099 BFGS: 189 14:58:25 -222.315444 0.905293 BFGS: 190 14:58:25 -222.399493 0.897573 BFGS: 191 14:58:25 -222.482984 0.889943 BFGS: 192 14:58:25 -222.565920 0.882407 BFGS: 193 14:58:25 -222.648305 0.874970 BFGS: 194 14:58:25 -222.730144 0.867633 BFGS: 195 14:58:25 -222.811443 0.860401 BFGS: 196 14:58:25 -222.892204 0.853276 BFGS: 197 14:58:25 -222.972435 0.846260 BFGS: 198 14:58:25 -223.052139 0.839355 BFGS: 199 14:58:25 -223.131322 0.832563 BFGS: 200 14:58:26 -223.209990 0.825885 BFGS: 201 14:58:26 -223.288147 0.819322 BFGS: 202 14:58:26 -223.365799 0.812874 BFGS: 203 14:58:26 -223.442952 0.806541 BFGS: 204 14:58:26 -223.519612 0.800323 BFGS: 205 14:58:26 -223.595784 0.794221 BFGS: 206 14:58:26 -223.671474 0.788232 BFGS: 207 14:58:26 -223.746687 0.782355 BFGS: 208 14:58:26 -223.821431 0.776589 BFGS: 209 14:58:26 -223.895711 0.770932 BFGS: 210 14:58:26 -223.969533 0.765382 BFGS: 211 14:58:27 -224.042902 0.759935 BFGS: 212 14:58:27 -224.115825 0.754589 BFGS: 213 14:58:27 -224.188308 0.749340 BFGS: 214 14:58:27 -224.260357 0.744185 BFGS: 215 14:58:27 -224.331977 0.739119 BFGS: 216 14:58:27 -224.403175 0.734137 BFGS: 217 14:58:27 -224.473956 0.729235 BFGS: 218 14:58:27 -224.544325 0.724408 BFGS: 219 14:58:27 -224.614289 0.719648 BFGS: 220 14:58:27 -224.683852 0.714951 BFGS: 221 14:58:27 -224.753021 0.710309 BFGS: 222 14:58:27 -224.821799 0.705716 BFGS: 223 14:58:28 -224.890191 0.701163 BFGS: 224 14:58:28 -224.958203 0.696644 BFGS: 225 14:58:28 -225.025839 0.692519 BFGS: 226 14:58:28 -225.093102 0.688765 BFGS: 227 14:58:28 -225.159997 0.685096 BFGS: 228 14:58:28 -225.226528 0.681508 BFGS: 229 14:58:28 -225.292696 0.678000 BFGS: 230 14:58:29 -225.358505 0.674569 BFGS: 231 14:58:29 -225.423958 0.671213 BFGS: 232 14:58:29 -225.489056 0.667928 BFGS: 233 14:58:29 -225.553802 0.664710 BFGS: 234 14:58:29 -225.618195 0.661556 BFGS: 235 14:58:29 -225.682236 0.658462 BFGS: 236 14:58:29 -225.745927 0.655422 BFGS: 237 14:58:29 -225.809265 0.652431 BFGS: 238 14:58:29 -225.872250 0.649484 BFGS: 239 14:58:29 -225.934879 0.646575 BFGS: 240 14:58:30 -225.997152 0.643697 BFGS: 241 14:58:30 -226.059063 0.640843 BFGS: 242 14:58:30 -226.120611 0.638000 BFGS: 243 14:58:30 -226.181790 0.635160 BFGS: 244 14:58:30 -226.242597 0.632325 BFGS: 245 14:58:30 -226.303028 0.629497 BFGS: 246 14:58:30 -226.363078 0.626685 BFGS: 247 14:58:30 -226.422741 0.623898 BFGS: 248 14:58:30 -226.482013 0.621148 BFGS: 249 14:58:30 -226.540887 0.618447 BFGS: 250 14:58:30 -226.599358 0.615809 BFGS: 251 14:58:30 -226.657420 0.613247 BFGS: 252 14:58:30 -226.715065 0.610773 BFGS: 253 14:58:30 -226.772286 0.608402 BFGS: 254 14:58:31 -226.829076 0.606144 BFGS: 255 14:58:31 -226.885427 0.604012 BFGS: 256 14:58:31 -226.941330 0.602014 BFGS: 257 14:58:31 -226.996776 0.600160 BFGS: 258 14:58:31 -227.051755 0.598458 BFGS: 259 14:58:31 -227.106257 0.596913 BFGS: 260 14:58:31 -227.160271 0.595530 BFGS: 261 14:58:31 -227.213787 0.594313 BFGS: 262 14:58:31 -227.266791 0.593261 BFGS: 263 14:58:31 -227.319280 0.591008 BFGS: 264 14:58:31 -227.371530 0.583556 BFGS: 265 14:58:31 -227.423531 0.578589 BFGS: 266 14:58:31 -227.475332 0.575143 BFGS: 267 14:58:31 -227.526969 0.573014 BFGS: 268 14:58:31 -227.578482 0.572008 BFGS: 269 14:58:31 -227.629681 0.573669 BFGS: 270 14:58:31 -227.680610 0.577646 BFGS: 271 14:58:31 -227.731327 0.583499 BFGS: 272 14:58:31 -227.781889 0.590824 BFGS: 273 14:58:31 -227.832351 0.599281 BFGS: 274 14:58:31 -227.882764 0.608580 BFGS: 275 14:58:31 -227.933173 0.618481 BFGS: 276 14:58:31 -227.983624 0.628783 BFGS: 277 14:58:31 -228.034154 0.639315 BFGS: 278 14:58:31 -228.084803 0.649929 BFGS: 279 14:58:32 -228.135602 0.660501 BFGS: 280 14:58:32 -228.186582 0.670919 BFGS: 281 14:58:32 -228.237770 0.681087 BFGS: 282 14:58:32 -228.289189 0.690916 BFGS: 283 14:58:32 -228.340856 0.700327 BFGS: 284 14:58:32 -228.392785 0.709245 BFGS: 285 14:58:32 -228.444985 0.717598 BFGS: 286 14:58:32 -228.497460 0.725320 BFGS: 287 14:58:32 -228.550207 0.732344 BFGS: 288 14:58:32 -228.603219 0.738605 BFGS: 289 14:58:32 -228.656482 0.744039 BFGS: 290 14:58:32 -228.709977 0.748583 BFGS: 291 14:58:32 -228.763680 0.752171 BFGS: 292 14:58:32 -228.817561 0.754735 BFGS: 293 14:58:32 -228.871594 0.756151 BFGS: 294 14:58:32 -228.925769 0.756058 BFGS: 295 14:58:32 -228.980092 0.753918 BFGS: 296 14:58:32 -229.034560 0.749299 BFGS: 297 14:58:32 -229.089168 0.741853 BFGS: 298 14:58:32 -229.143905 0.731305 BFGS: 299 14:58:32 -229.198761 0.717449 BFGS: 300 14:58:32 -229.253724 0.700141 BFGS: 301 14:58:32 -229.308786 0.679301 BFGS: 302 14:58:32 -229.363941 0.654903 BFGS: 303 14:58:32 -229.419186 0.626981 BFGS: 304 14:58:32 -229.474524 0.595622 BFGS: 305 14:58:32 -229.529961 0.560970 BFGS: 306 14:58:32 -229.585509 0.523225 BFGS: 307 14:58:33 -229.641185 0.482649 BFGS: 308 14:58:33 -229.697010 0.439585 BFGS: 309 14:58:33 -229.753010 0.394476 BFGS: 310 14:58:33 -229.809216 0.390581 BFGS: 311 14:58:33 -229.865661 0.387572 BFGS: 312 14:58:33 -229.922380 0.384551 BFGS: 313 14:58:33 -229.979409 0.381541 BFGS: 314 14:58:33 -230.036785 0.378559 BFGS: 315 14:58:33 -230.094541 0.375618 BFGS: 316 14:58:33 -230.152708 0.372722 BFGS: 317 14:58:33 -230.211313 0.369868 BFGS: 318 14:58:33 -230.270345 0.367046 BFGS: 319 14:58:33 -230.329573 0.364246 BFGS: 320 14:58:33 -230.389018 0.361441 BFGS: 321 14:58:33 -230.448786 0.393392 BFGS: 322 14:58:33 -230.508581 0.450614 BFGS: 323 14:58:33 -230.568112 0.498643 BFGS: 324 14:58:33 -230.627493 0.538521 BFGS: 325 14:58:33 -230.686665 0.570897 BFGS: 326 14:58:33 -230.745606 0.596617 BFGS: 327 14:58:33 -230.804327 0.616408 BFGS: 328 14:58:33 -230.862778 0.630730 BFGS: 329 14:58:33 -230.920804 0.639116 BFGS: 330 14:58:33 -230.978420 0.642963 BFGS: 331 14:58:33 -231.035592 0.643225 BFGS: 332 14:58:34 -231.092235 0.640434 BFGS: 333 14:58:34 -231.148226 0.634862 BFGS: 334 14:58:34 -231.203409 0.626606 BFGS: 335 14:58:34 -231.257602 0.615643 BFGS: 336 14:58:34 -231.310595 0.601864 BFGS: 337 14:58:34 -231.362156 0.585099 BFGS: 338 14:58:34 -231.412027 0.565131 BFGS: 339 14:58:34 -231.459928 0.541705 BFGS: 340 14:58:34 -231.505558 0.514536 BFGS: 341 14:58:34 -231.548593 0.483308 BFGS: 342 14:58:34 -231.588689 0.447682 BFGS: 343 14:58:34 -231.625482 0.407288 BFGS: 344 14:58:34 -231.658593 0.361731 BFGS: 345 14:58:34 -231.687827 0.320208 BFGS: 346 14:58:34 -231.715944 0.298321 BFGS: 347 14:58:34 -231.744104 0.280430 BFGS: 348 14:58:34 -231.772250 0.265987 BFGS: 349 14:58:34 -231.800344 0.253829 BFGS: 350 14:58:34 -231.828361 0.243232 BFGS: 351 14:58:34 -231.856283 0.233715 BFGS: 352 14:58:34 -231.884099 0.224960 BFGS: 353 14:58:34 -231.911801 0.216750 BFGS: 354 14:58:34 -231.939383 0.208942 BFGS: 355 14:58:35 -231.966844 0.201441 BFGS: 356 14:58:35 -231.994181 0.194183 BFGS: 357 14:58:35 -232.021394 0.191788 BFGS: 358 14:58:35 -232.048481 0.190677 BFGS: 359 14:58:35 -232.075444 0.189561 BFGS: 360 14:58:35 -232.102281 0.188433 BFGS: 361 14:58:35 -232.128993 0.187289 BFGS: 362 14:58:35 -232.155578 0.186123 BFGS: 363 14:58:35 -232.182036 0.184929 BFGS: 364 14:58:35 -232.208366 0.183704 BFGS: 365 14:58:35 -232.234567 0.182441 BFGS: 366 14:58:35 -232.260636 0.181134 BFGS: 367 14:58:35 -232.286570 0.179778 BFGS: 368 14:58:35 -232.312369 0.178367 BFGS: 369 14:58:35 -232.338027 0.176894 BFGS: 370 14:58:35 -232.363534 0.175354 BFGS: 371 14:58:35 -232.388881 0.173739 BFGS: 372 14:58:35 -232.414061 0.172042 BFGS: 373 14:58:35 -232.439068 0.170255 BFGS: 374 14:58:35 -232.463894 0.168383 BFGS: 375 14:58:35 -232.488536 0.166448 BFGS: 376 14:58:35 -232.512995 0.164473 BFGS: 377 14:58:35 -232.537277 0.162483 BFGS: 378 14:58:35 -232.561394 0.160497 BFGS: 379 14:58:35 -232.585360 0.158534 BFGS: 380 14:58:36 -232.609198 0.156613 BFGS: 381 14:58:36 -232.632930 0.154749 BFGS: 382 14:58:36 -232.656587 0.152957 BFGS: 383 14:58:36 -232.680201 0.151251 BFGS: 384 14:58:36 -232.703810 0.149642 BFGS: 385 14:58:36 -232.727452 0.148141 BFGS: 386 14:58:36 -232.751168 0.146754 BFGS: 387 14:58:36 -232.774983 0.145488 BFGS: 388 14:58:36 -232.798984 0.144336 BFGS: 389 14:58:36 -232.823265 0.143728 BFGS: 390 14:58:36 -232.847927 0.157923 BFGS: 391 14:58:36 -232.873084 0.174989 BFGS: 392 14:58:36 -232.898864 0.195308 BFGS: 393 14:58:36 -232.925412 0.219254 BFGS: 394 14:58:36 -232.952890 0.247181 BFGS: 395 14:58:36 -232.981505 0.279388 BFGS: 396 14:58:36 -233.012023 0.316069 BFGS: 397 14:58:36 -233.045076 0.357189 BFGS: 398 14:58:36 -233.081035 0.402294 BFGS: 399 14:58:36 -233.120315 0.450999 BFGS: 400 14:58:36 -233.163370 0.502869 BFGS: 401 14:58:36 -233.210682 0.557395 BFGS: 402 14:58:37 -233.262738 0.613953 BFGS: 403 14:58:37 -233.319996 0.671764 BFGS: 404 14:58:37 -233.382823 0.729843 BFGS: 405 14:58:37 -233.451410 0.786944 BFGS: 406 14:58:37 -233.525660 0.841515 BFGS: 407 14:58:37 -233.605048 0.891661 BFGS: 408 14:58:37 -233.688467 0.935134 BFGS: 409 14:58:37 -233.774108 0.969350 BFGS: 410 14:58:37 -233.859415 0.991196 BFGS: 411 14:58:37 -233.942103 0.997328 BFGS: 412 14:58:37 -234.019822 0.983071 BFGS: 413 14:58:37 -234.089915 0.942455 BFGS: 414 14:58:37 -234.149508 0.867631 BFGS: 415 14:58:37 -234.195680 0.747420 BFGS: 416 14:58:37 -234.225754 0.562923 BFGS: 417 14:58:37 -234.238050 0.271987 BFGS: 418 14:58:37 -234.239555 0.130534 BFGS: 419 14:58:37 -234.240000 0.002589 BFGS: 420 14:58:37 -234.240000 0.000234 BFGS: 421 14:58:37 -234.240000 0.000001 BFGS: 422 14:58:37 -234.240000 0.000000 BFGS: 423 14:58:37 -234.240000 0.000000 Minimization converged after 423 steps. Maximum force component: 8.070068070588203e-11 eV/Angstrom Maximum stress component: 3.5190239810616334e-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 = [[2.20434755e-32 2.99445850e-32 2.82250279e-02] [1.00000000e+00 0.00000000e+00 4.71774972e-01] [6.66666667e-01 3.33333333e-01 3.61558361e-01] [6.66666667e-01 3.33333333e-01 8.05108305e-01] [3.33333333e-01 6.66666667e-01 6.94891695e-01] [3.33333333e-01 6.66666667e-01 1.38441639e-01] [0.00000000e+00 1.01119085e-16 9.71774972e-01] [3.88342398e-17 1.01119085e-16 5.28225028e-01] [6.66666667e-01 3.33333333e-01 3.05108305e-01] [6.66666667e-01 3.33333333e-01 8.61558361e-01] [3.33333333e-01 6.66666667e-01 6.38441639e-01] [3.33333333e-01 6.66666667e-01 1.94891695e-01] [9.69287702e-01 7.35890485e-01 2.70852772e-01] [2.64109515e-01 2.33397218e-01 2.70852772e-01] [7.66602782e-01 3.07122976e-02 2.70852772e-01] [7.35890485e-01 9.69287702e-01 2.29147228e-01] [2.33397218e-01 2.64109515e-01 2.29147228e-01] [3.07122976e-02 7.66602782e-01 2.29147228e-01] [6.35954369e-01 6.92238182e-02 6.04186105e-01] [9.30776182e-01 5.66730551e-01 6.04186105e-01] [4.33269449e-01 3.64045631e-01 6.04186105e-01] [4.02557152e-01 3.02621036e-01 5.62480562e-01] [9.00063884e-01 5.97442848e-01 5.62480562e-01] [6.97378964e-01 9.99361158e-02 5.62480562e-01] [3.02621036e-01 4.02557152e-01 9.37519438e-01] [5.97442848e-01 9.00063884e-01 9.37519438e-01] [9.99361158e-02 6.97378964e-01 9.37519438e-01] [6.92238182e-02 6.35954369e-01 8.95813895e-01] [5.66730551e-01 9.30776182e-01 8.95813895e-01] [3.64045631e-01 4.33269449e-01 8.95813895e-01] [3.07122976e-02 2.64109515e-01 7.29147228e-01] [7.35890485e-01 7.66602782e-01 7.29147228e-01] [2.33397218e-01 9.69287702e-01 7.29147228e-01] [2.64109515e-01 3.07122976e-02 7.70852772e-01] [7.66602782e-01 7.35890485e-01 7.70852772e-01] [9.69287702e-01 2.33397218e-01 7.70852772e-01] [6.97378964e-01 5.97442848e-01 6.24805617e-02] [4.02557152e-01 9.99361158e-02 6.24805617e-02] [9.00063884e-01 3.02621036e-01 6.24805617e-02] [9.30776182e-01 3.64045631e-01 1.04186105e-01] [4.33269449e-01 6.92238182e-02 1.04186105e-01] [6.35954369e-01 5.66730551e-01 1.04186105e-01] [3.64045631e-01 9.30776182e-01 3.95813895e-01] [6.92238182e-02 4.33269449e-01 3.95813895e-01] [5.66730551e-01 6.35954369e-01 3.95813895e-01] [5.97442848e-01 6.97378964e-01 4.37519438e-01] [9.99361158e-02 4.02557152e-01 4.37519438e-01] [3.02621036e-01 9.00063884e-01 4.37519438e-01]] cellpar = Cell([[13.935677182532022, 2.2644834676383645e-16, 1.3695466241517815e-31], [-6.967838591266011, 12.068650459011883, 1.6462987482770883e-31], [1.8737031658736642e-31, 1.1111710193940864e-30, 19.486249608194278]]) forces = [[-3.81516598e-44 2.38379184e-43 4.12558876e-12] [ 9.05172948e-44 -3.55516403e-43 -4.12558876e-12] [ 3.96696587e-44 2.35254847e-43 4.12558876e-12] [ 9.01022177e-44 -3.52129132e-43 -4.12558876e-12] [ 3.09905285e-44 2.50287541e-43 4.12558876e-12] [ 6.98535062e-44 -3.55516403e-43 -4.12558876e-12] [ 3.81516598e-44 -2.38379184e-43 -4.12558876e-12] [-9.05172948e-44 3.55516403e-43 4.12558876e-12] [-3.96696587e-44 -2.35254847e-43 -4.12558876e-12] [-9.01022177e-44 3.52129132e-43 4.12558876e-12] [-3.09905285e-44 -2.50287541e-43 -4.12558876e-12] [-6.98535062e-44 3.55516403e-43 4.12558876e-12] [ 6.37511734e-11 3.68067572e-11 -8.07006807e-11] [-6.37511734e-11 3.68067572e-11 -8.07006807e-11] [-2.73790726e-27 -7.36135143e-11 -8.07006807e-11] [ 2.73790726e-27 7.36135143e-11 8.07006807e-11] [ 6.37511734e-11 -3.68067572e-11 8.07006807e-11] [-6.37511734e-11 -3.68067572e-11 8.07006807e-11] [ 6.37511734e-11 3.68067572e-11 -8.07006807e-11] [-6.37511734e-11 3.68067572e-11 -8.07006807e-11] [-2.73790726e-27 -7.36135143e-11 -8.07006807e-11] [ 2.73790726e-27 7.36135143e-11 8.07006807e-11] [ 6.37511734e-11 -3.68067572e-11 8.07006807e-11] [-6.37511734e-11 -3.68067572e-11 8.07006807e-11] [ 6.37511734e-11 3.68067572e-11 -8.07006807e-11] [-6.37511734e-11 3.68067572e-11 -8.07006807e-11] [ 8.51924312e-27 -7.36135143e-11 -8.07006807e-11] [-8.51924312e-27 7.36135143e-11 8.07006807e-11] [ 6.37511734e-11 -3.68067572e-11 8.07006807e-11] [-6.37511734e-11 -3.68067572e-11 8.07006807e-11] [-6.37511734e-11 -3.68067572e-11 8.07006807e-11] [ 6.37511734e-11 -3.68067572e-11 8.07006807e-11] [ 2.73790726e-27 7.36135143e-11 8.07006807e-11] [-2.73790726e-27 -7.36135143e-11 -8.07006807e-11] [-6.37511734e-11 3.68067572e-11 -8.07006807e-11] [ 6.37511734e-11 3.68067572e-11 -8.07006807e-11] [-6.37511734e-11 -3.68067572e-11 8.07006807e-11] [ 6.37511734e-11 -3.68067572e-11 8.07006807e-11] [ 2.73790726e-27 7.36135143e-11 8.07006807e-11] [-2.73790726e-27 -7.36135143e-11 -8.07006807e-11] [-6.37511734e-11 3.68067572e-11 -8.07006807e-11] [ 6.37511734e-11 3.68067572e-11 -8.07006807e-11] [-6.37511734e-11 -3.68067572e-11 8.07006807e-11] [ 6.37511734e-11 -3.68067572e-11 8.07006807e-11] [-1.49815917e-26 7.36135143e-11 8.07006807e-11] [ 1.49815917e-26 -7.36135143e-11 -8.07006807e-11] [-6.37511734e-11 3.68067572e-11 -8.07006807e-11] [ 6.37511734e-11 3.68067572e-11 -8.07006807e-11]] stress = [ 1.49860091e-13 1.49860091e-13 3.51902398e-13 1.89576795e-44 6.98260116e-45 -4.30629456e-29] 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 14:58:40 -176.908457 5.619205 BFGS: 1 14:58:40 -170.046353 11.108663 BFGS: 2 14:58:41 -179.992202 6.934924 BFGS: 3 14:58:41 -177.477892 4.067191 BFGS: 4 14:58:41 -177.851263 3.142024 BFGS: 5 14:58:41 -178.425888 3.590461 BFGS: 6 14:58:41 -178.825949 3.599002 BFGS: 7 14:58:41 -179.199848 3.596459 BFGS: 8 14:58:41 -179.572406 3.583693 BFGS: 9 14:58:41 -179.944632 3.566613 BFGS: 10 14:58:42 -180.316800 3.546856 BFGS: 11 14:58:42 -180.688785 3.525372 BFGS: 12 14:58:42 -181.060419 3.502715 BFGS: 13 14:58:42 -181.431545 3.479247 BFGS: 14 14:58:42 -181.802035 3.455221 BFGS: 15 14:58:42 -182.171802 3.430816 BFGS: 16 14:58:42 -182.540795 3.406162 BFGS: 17 14:58:42 -182.908998 3.381353 BFGS: 18 14:58:42 -183.276427 3.356456 BFGS: 19 14:58:43 -183.643123 3.331520 BFGS: 20 14:58:43 -184.009149 3.306580 BFGS: 21 14:58:43 -184.374585 3.281660 BFGS: 22 14:58:43 -184.739521 3.256777 BFGS: 23 14:58:43 -185.104054 3.231943 BFGS: 24 14:58:43 -185.468282 3.207170 BFGS: 25 14:58:43 -185.832298 3.182468 BFGS: 26 14:58:44 -186.196184 3.157850 BFGS: 27 14:58:44 -186.560009 3.133330 BFGS: 28 14:58:44 -186.923817 3.108927 BFGS: 29 14:58:44 -187.287628 3.084663 BFGS: 30 14:58:44 -187.651434 3.060566 BFGS: 31 14:58:44 -188.015193 3.036665 BFGS: 32 14:58:44 -188.378824 3.012997 BFGS: 33 14:58:44 -188.742210 2.989598 BFGS: 34 14:58:45 -189.105194 2.966510 BFGS: 35 14:58:45 -189.467572 2.943771 BFGS: 36 14:58:45 -189.829102 2.921422 BFGS: 37 14:58:45 -190.189498 2.899499 BFGS: 38 14:58:45 -190.548434 2.878036 BFGS: 39 14:58:45 -190.905555 2.857058 BFGS: 40 14:58:45 -191.260478 2.836585 BFGS: 41 14:58:45 -191.612807 2.816628 BFGS: 42 14:58:46 -191.962144 2.797185 BFGS: 43 14:58:46 -192.308100 2.778248 BFGS: 44 14:58:46 -192.650309 2.759797 BFGS: 45 14:58:46 -192.988440 2.741804 BFGS: 46 14:58:46 -193.322206 2.724232 BFGS: 47 14:58:46 -193.651372 2.707041 BFGS: 48 14:58:46 -193.975756 2.690184 BFGS: 49 14:58:47 -194.295235 2.673614 BFGS: 50 14:58:47 -194.609742 2.657284 BFGS: 51 14:58:47 -194.919259 2.641149 BFGS: 52 14:58:47 -195.223815 2.625166 BFGS: 53 14:58:47 -195.523479 2.609296 BFGS: 54 14:58:47 -195.818351 2.593507 BFGS: 55 14:58:47 -196.108558 2.577768 BFGS: 56 14:58:47 -196.394247 2.562055 BFGS: 57 14:58:47 -196.675575 2.546348 BFGS: 58 14:58:48 -196.952710 2.530631 BFGS: 59 14:58:48 -197.225822 2.514890 BFGS: 60 14:58:48 -197.495082 2.499113 BFGS: 61 14:58:48 -197.760658 2.483290 BFGS: 62 14:58:48 -198.022713 2.467419 BFGS: 63 14:58:48 -198.281405 2.451499 BFGS: 64 14:58:48 -198.536882 2.435530 BFGS: 65 14:58:48 -198.789287 2.419514 BFGS: 66 14:58:49 -199.038754 2.403454 BFGS: 67 14:58:49 -199.285409 2.387353 BFGS: 68 14:58:49 -199.529369 2.371215 BFGS: 69 14:58:49 -199.770744 2.355045 BFGS: 70 14:58:49 -200.009635 2.338847 BFGS: 71 14:58:49 -200.246138 2.322626 BFGS: 72 14:58:49 -200.480339 2.306388 BFGS: 73 14:58:49 -200.712320 2.290137 BFGS: 74 14:58:50 -200.942156 2.273879 BFGS: 75 14:58:50 -201.169915 2.257618 BFGS: 76 14:58:50 -201.395663 2.241360 BFGS: 77 14:58:50 -201.619458 2.225111 BFGS: 78 14:58:50 -201.841354 2.208873 BFGS: 79 14:58:50 -202.061402 2.192653 BFGS: 80 14:58:50 -202.279650 2.176455 BFGS: 81 14:58:51 -202.496140 2.160283 BFGS: 82 14:58:51 -202.710912 2.144141 BFGS: 83 14:58:51 -202.924005 2.128034 BFGS: 84 14:58:51 -203.135452 2.111965 BFGS: 85 14:58:51 -203.345285 2.095938 BFGS: 86 14:58:51 -203.553536 2.079957 BFGS: 87 14:58:51 -203.760231 2.064024 BFGS: 88 14:58:51 -203.965397 2.048144 BFGS: 89 14:58:52 -204.169059 2.032319 BFGS: 90 14:58:52 -204.371239 2.016552 BFGS: 91 14:58:52 -204.571960 2.000845 BFGS: 92 14:58:52 -204.771241 1.985201 BFGS: 93 14:58:52 -204.969102 1.969623 BFGS: 94 14:58:52 -205.165561 1.954113 BFGS: 95 14:58:52 -205.360635 1.938672 BFGS: 96 14:58:53 -205.554342 1.923303 BFGS: 97 14:58:53 -205.746696 1.908007 BFGS: 98 14:58:53 -205.937712 1.892787 BFGS: 99 14:58:53 -206.127405 1.877644 BFGS: 100 14:58:53 -206.315789 1.862579 BFGS: 101 14:58:53 -206.502876 1.847594 BFGS: 102 14:58:53 -206.688679 1.832691 BFGS: 103 14:58:54 -206.873210 1.817869 BFGS: 104 14:58:54 -207.056481 1.803132 BFGS: 105 14:58:54 -207.238504 1.788479 BFGS: 106 14:58:54 -207.419289 1.773912 BFGS: 107 14:58:54 -207.598847 1.759431 BFGS: 108 14:58:54 -207.777189 1.745039 BFGS: 109 14:58:54 -207.954324 1.730736 BFGS: 110 14:58:55 -208.130262 1.716525 BFGS: 111 14:58:55 -208.305013 1.702405 BFGS: 112 14:58:55 -208.478587 1.688377 BFGS: 113 14:58:55 -208.650992 1.674444 BFGS: 114 14:58:55 -208.822237 1.660605 BFGS: 115 14:58:55 -208.992332 1.646861 BFGS: 116 14:58:55 -209.161285 1.633213 BFGS: 117 14:58:55 -209.329104 1.619661 BFGS: 118 14:58:56 -209.495798 1.606206 BFGS: 119 14:58:56 -209.661375 1.592847 BFGS: 120 14:58:56 -209.825844 1.579585 BFGS: 121 14:58:56 -209.989212 1.566421 BFGS: 122 14:58:56 -210.151488 1.553354 BFGS: 123 14:58:56 -210.312678 1.540384 BFGS: 124 14:58:56 -210.472792 1.527511 BFGS: 125 14:58:56 -210.631837 1.514736 BFGS: 126 14:58:56 -210.789819 1.502057 BFGS: 127 14:58:57 -210.946748 1.489476 BFGS: 128 14:58:57 -211.102630 1.476991 BFGS: 129 14:58:57 -211.257473 1.464603 BFGS: 130 14:58:57 -211.411284 1.452311 BFGS: 131 14:58:57 -211.564071 1.440115 BFGS: 132 14:58:57 -211.715840 1.428015 BFGS: 133 14:58:57 -211.866599 1.416009 BFGS: 134 14:58:57 -212.016355 1.404099 BFGS: 135 14:58:57 -212.165116 1.392282 BFGS: 136 14:58:57 -212.312888 1.380560 BFGS: 137 14:58:57 -212.459678 1.368931 BFGS: 138 14:58:57 -212.605493 1.357396 BFGS: 139 14:58:57 -212.750341 1.345953 BFGS: 140 14:58:57 -212.894227 1.334603 BFGS: 141 14:58:57 -213.037161 1.323345 BFGS: 142 14:58:58 -213.179147 1.312179 BFGS: 143 14:58:58 -213.320193 1.301104 BFGS: 144 14:58:58 -213.460306 1.290120 BFGS: 145 14:58:58 -213.599492 1.279226 BFGS: 146 14:58:58 -213.737760 1.268422 BFGS: 147 14:58:58 -213.875114 1.257708 BFGS: 148 14:58:58 -214.011562 1.247082 BFGS: 149 14:58:58 -214.147110 1.236545 BFGS: 150 14:58:58 -214.281766 1.226096 BFGS: 151 14:58:58 -214.415535 1.215735 BFGS: 152 14:58:58 -214.548424 1.205460 BFGS: 153 14:58:58 -214.680440 1.195272 BFGS: 154 14:58:58 -214.811589 1.185170 BFGS: 155 14:58:58 -214.941876 1.175153 BFGS: 156 14:58:58 -215.071310 1.165220 BFGS: 157 14:58:58 -215.199895 1.155372 BFGS: 158 14:58:58 -215.327638 1.145608 BFGS: 159 14:58:59 -215.454546 1.135926 BFGS: 160 14:58:59 -215.580624 1.126326 BFGS: 161 14:58:59 -215.705878 1.116809 BFGS: 162 14:58:59 -215.830314 1.107372 BFGS: 163 14:58:59 -215.953939 1.098016 BFGS: 164 14:58:59 -216.076758 1.088740 BFGS: 165 14:58:59 -216.198777 1.079543 BFGS: 166 14:58:59 -216.320002 1.070425 BFGS: 167 14:58:59 -216.440439 1.061386 BFGS: 168 14:58:59 -216.560094 1.052423 BFGS: 169 14:58:59 -216.678971 1.043538 BFGS: 170 14:58:59 -216.797078 1.034729 BFGS: 171 14:58:59 -216.914418 1.025996 BFGS: 172 14:59:00 -217.030999 1.017338 BFGS: 173 14:59:00 -217.146826 1.008755 BFGS: 174 14:59:00 -217.261903 1.000248 BFGS: 175 14:59:00 -217.376237 0.991819 BFGS: 176 14:59:00 -217.489833 0.983467 BFGS: 177 14:59:00 -217.602697 0.975195 BFGS: 178 14:59:00 -217.714834 0.967000 BFGS: 179 14:59:00 -217.826250 0.958885 BFGS: 180 14:59:00 -217.936950 0.950849 BFGS: 181 14:59:00 -218.046939 0.942891 BFGS: 182 14:59:00 -218.156224 0.935011 BFGS: 183 14:59:00 -218.264810 0.927208 BFGS: 184 14:59:00 -218.372702 0.919483 BFGS: 185 14:59:00 -218.479905 0.911834 BFGS: 186 14:59:01 -218.586425 0.904259 BFGS: 187 14:59:01 -218.692268 0.896760 BFGS: 188 14:59:01 -218.797439 0.889333 BFGS: 189 14:59:01 -218.901942 0.881979 BFGS: 190 14:59:01 -219.005784 0.874696 BFGS: 191 14:59:01 -219.108969 0.867482 BFGS: 192 14:59:01 -219.211504 0.860338 BFGS: 193 14:59:01 -219.313392 0.853260 BFGS: 194 14:59:02 -219.414640 0.846248 BFGS: 195 14:59:02 -219.515252 0.839301 BFGS: 196 14:59:02 -219.615234 0.832417 BFGS: 197 14:59:02 -219.714590 0.825594 BFGS: 198 14:59:02 -219.813327 0.818833 BFGS: 199 14:59:02 -219.911451 0.812136 BFGS: 200 14:59:02 -220.008966 0.805500 BFGS: 201 14:59:02 -220.105878 0.798922 BFGS: 202 14:59:02 -220.202192 0.792401 BFGS: 203 14:59:02 -220.297913 0.785935 BFGS: 204 14:59:03 -220.393045 0.779522 BFGS: 205 14:59:03 -220.487593 0.773160 BFGS: 206 14:59:03 -220.581562 0.766847 BFGS: 207 14:59:03 -220.674957 0.760583 BFGS: 208 14:59:03 -220.767782 0.754363 BFGS: 209 14:59:03 -220.860041 0.748188 BFGS: 210 14:59:03 -220.951739 0.742055 BFGS: 211 14:59:03 -221.042881 0.735962 BFGS: 212 14:59:03 -221.133470 0.729907 BFGS: 213 14:59:03 -221.223511 0.723889 BFGS: 214 14:59:03 -221.313008 0.717905 BFGS: 215 14:59:03 -221.401965 0.711953 BFGS: 216 14:59:04 -221.490386 0.706031 BFGS: 217 14:59:04 -221.578275 0.700138 BFGS: 218 14:59:04 -221.665635 0.694271 BFGS: 219 14:59:04 -221.752471 0.688429 BFGS: 220 14:59:04 -221.838785 0.682609 BFGS: 221 14:59:04 -221.924583 0.676809 BFGS: 222 14:59:04 -222.009866 0.671027 BFGS: 223 14:59:04 -222.094638 0.665262 BFGS: 224 14:59:04 -222.178902 0.659510 BFGS: 225 14:59:04 -222.262661 0.653771 BFGS: 226 14:59:04 -222.345919 0.648041 BFGS: 227 14:59:04 -222.428678 0.642320 BFGS: 228 14:59:05 -222.510940 0.636604 BFGS: 229 14:59:05 -222.592708 0.630892 BFGS: 230 14:59:05 -222.673984 0.625181 BFGS: 231 14:59:05 -222.754771 0.619470 BFGS: 232 14:59:05 -222.835071 0.613756 BFGS: 233 14:59:05 -222.914885 0.608037 BFGS: 234 14:59:05 -222.994215 0.602585 BFGS: 235 14:59:05 -223.073063 0.599056 BFGS: 236 14:59:05 -223.151429 0.595533 BFGS: 237 14:59:05 -223.229316 0.592017 BFGS: 238 14:59:05 -223.306725 0.588511 BFGS: 239 14:59:05 -223.383658 0.585016 BFGS: 240 14:59:06 -223.460116 0.581536 BFGS: 241 14:59:06 -223.536101 0.578073 BFGS: 242 14:59:06 -223.611616 0.574628 BFGS: 243 14:59:06 -223.686664 0.571202 BFGS: 244 14:59:06 -223.761246 0.567797 BFGS: 245 14:59:06 -223.835365 0.564413 BFGS: 246 14:59:06 -223.909025 0.561051 BFGS: 247 14:59:06 -223.982226 0.557710 BFGS: 248 14:59:06 -224.054974 0.554395 BFGS: 249 14:59:06 -224.127316 0.551145 BFGS: 250 14:59:07 -224.199226 0.547972 BFGS: 251 14:59:07 -224.270730 0.544855 BFGS: 252 14:59:07 -224.341825 0.541817 BFGS: 253 14:59:07 -224.412526 0.538851 BFGS: 254 14:59:07 -224.482836 0.535967 BFGS: 255 14:59:07 -224.552768 0.533163 BFGS: 256 14:59:07 -224.622329 0.530444 BFGS: 257 14:59:07 -224.691529 0.527810 BFGS: 258 14:59:07 -224.760378 0.525265 BFGS: 259 14:59:08 -224.828886 0.522808 BFGS: 260 14:59:08 -224.897063 0.520442 BFGS: 261 14:59:08 -224.964920 0.518168 BFGS: 262 14:59:08 -225.032469 0.515986 BFGS: 263 14:59:08 -225.099719 0.513896 BFGS: 264 14:59:08 -225.166683 0.511900 BFGS: 265 14:59:08 -225.233373 0.509996 BFGS: 266 14:59:08 -225.299800 0.508184 BFGS: 267 14:59:08 -225.365976 0.506464 BFGS: 268 14:59:08 -225.431913 0.504833 BFGS: 269 14:59:09 -225.497623 0.503290 BFGS: 270 14:59:09 -225.563117 0.501833 BFGS: 271 14:59:09 -225.628409 0.500458 BFGS: 272 14:59:09 -225.693508 0.499163 BFGS: 273 14:59:09 -225.758426 0.497943 BFGS: 274 14:59:09 -225.823173 0.496793 BFGS: 275 14:59:09 -225.887759 0.495708 BFGS: 276 14:59:09 -225.952194 0.494682 BFGS: 277 14:59:09 -226.016485 0.493707 BFGS: 278 14:59:09 -226.080639 0.492777 BFGS: 279 14:59:10 -226.144663 0.491882 BFGS: 280 14:59:10 -226.208560 0.491012 BFGS: 281 14:59:10 -226.272333 0.490159 BFGS: 282 14:59:10 -226.335984 0.489310 BFGS: 283 14:59:10 -226.399512 0.488454 BFGS: 284 14:59:10 -226.462914 0.487576 BFGS: 285 14:59:10 -226.526186 0.486665 BFGS: 286 14:59:10 -226.589321 0.485704 BFGS: 287 14:59:10 -226.652310 0.484679 BFGS: 288 14:59:11 -226.715143 0.483572 BFGS: 289 14:59:11 -226.777806 0.482369 BFGS: 290 14:59:11 -226.840285 0.481055 BFGS: 291 14:59:11 -226.902562 0.479616 BFGS: 292 14:59:11 -226.964621 0.478035 BFGS: 293 14:59:11 -227.026440 0.476298 BFGS: 294 14:59:11 -227.087998 0.474387 BFGS: 295 14:59:11 -227.149274 0.472286 BFGS: 296 14:59:11 -227.210243 0.469980 BFGS: 297 14:59:12 -227.270883 0.467450 BFGS: 298 14:59:12 -227.331168 0.464682 BFGS: 299 14:59:12 -227.391075 0.461658 BFGS: 300 14:59:12 -227.450579 0.458365 BFGS: 301 14:59:12 -227.509658 0.454788 BFGS: 302 14:59:12 -227.568290 0.450914 BFGS: 303 14:59:12 -227.626455 0.446729 BFGS: 304 14:59:12 -227.684136 0.442224 BFGS: 305 14:59:13 -227.741317 0.437389 BFGS: 306 14:59:13 -227.797987 0.432216 BFGS: 307 14:59:13 -227.854138 0.426699 BFGS: 308 14:59:13 -227.909766 0.420836 BFGS: 309 14:59:13 -227.964872 0.414623 BFGS: 310 14:59:13 -228.019461 0.408061 BFGS: 311 14:59:13 -228.073545 0.401154 BFGS: 312 14:59:14 -228.127138 0.393907 BFGS: 313 14:59:14 -228.180264 0.386327 BFGS: 314 14:59:14 -228.232949 0.378426 BFGS: 315 14:59:14 -228.285226 0.370215 BFGS: 316 14:59:14 -228.337245 0.364645 BFGS: 317 14:59:14 -228.389129 0.362681 BFGS: 318 14:59:14 -228.440727 0.361047 BFGS: 319 14:59:14 -228.492183 0.359480 BFGS: 320 14:59:14 -228.543417 0.358127 BFGS: 321 14:59:14 -228.594516 0.356848 BFGS: 322 14:59:14 -228.645440 0.355731 BFGS: 323 14:59:14 -228.696244 0.354700 BFGS: 324 14:59:14 -228.746910 0.353804 BFGS: 325 14:59:15 -228.797475 0.353002 BFGS: 326 14:59:15 -228.847934 0.352320 BFGS: 327 14:59:15 -228.898315 0.351734 BFGS: 328 14:59:15 -228.948620 0.351258 BFGS: 329 14:59:15 -228.998869 0.350875 BFGS: 330 14:59:15 -229.049070 0.350593 BFGS: 331 14:59:15 -229.099240 0.350398 BFGS: 332 14:59:15 -229.149386 0.350292 BFGS: 333 14:59:15 -229.199522 0.350262 BFGS: 334 14:59:15 -229.249659 0.350291 BFGS: 335 14:59:15 -229.299811 0.350377 BFGS: 336 14:59:15 -229.349989 0.350516 BFGS: 337 14:59:15 -229.400207 0.350700 BFGS: 338 14:59:15 -229.450473 0.350924 BFGS: 339 14:59:15 -229.500797 0.351177 BFGS: 340 14:59:15 -229.551185 0.351449 BFGS: 341 14:59:15 -229.601641 0.351728 BFGS: 342 14:59:16 -229.652167 0.352003 BFGS: 343 14:59:16 -229.702764 0.352258 BFGS: 344 14:59:16 -229.753427 0.352481 BFGS: 345 14:59:16 -229.804151 0.352658 BFGS: 346 14:59:16 -229.854930 0.352779 BFGS: 347 14:59:16 -229.905758 0.352831 BFGS: 348 14:59:16 -229.956626 0.352800 BFGS: 349 14:59:16 -230.007528 0.352670 BFGS: 350 14:59:16 -230.058455 0.352427 BFGS: 351 14:59:16 -230.109397 0.352044 BFGS: 352 14:59:16 -230.160345 0.351497 BFGS: 353 14:59:16 -230.211289 0.350761 BFGS: 354 14:59:16 -230.262216 0.349811 BFGS: 355 14:59:16 -230.313113 0.348617 BFGS: 356 14:59:16 -230.363963 0.347153 BFGS: 357 14:59:16 -230.414750 0.345387 BFGS: 358 14:59:16 -230.465456 0.343290 BFGS: 359 14:59:16 -230.516063 0.340829 BFGS: 360 14:59:16 -230.566551 0.337971 BFGS: 361 14:59:16 -230.616900 0.334683 BFGS: 362 14:59:16 -230.667093 0.330930 BFGS: 363 14:59:16 -230.717110 0.326678 BFGS: 364 14:59:16 -230.766935 0.321890 BFGS: 365 14:59:16 -230.816552 0.316530 BFGS: 366 14:59:17 -230.865945 0.310560 BFGS: 367 14:59:17 -230.915103 0.303943 BFGS: 368 14:59:17 -230.964014 0.296638 BFGS: 369 14:59:17 -231.012665 0.288604 BFGS: 370 14:59:17 -231.061048 0.279797 BFGS: 371 14:59:17 -231.109149 0.270173 BFGS: 372 14:59:17 -231.156955 0.276519 BFGS: 373 14:59:17 -231.204448 0.284590 BFGS: 374 14:59:17 -231.251603 0.293498 BFGS: 375 14:59:17 -231.298388 0.303188 BFGS: 376 14:59:17 -231.344873 0.311836 BFGS: 377 14:59:17 -231.392046 0.319815 BFGS: 378 14:59:17 -231.441587 0.365870 BFGS: 379 14:59:17 -231.501294 0.505396 BFGS: 380 14:59:17 -231.602089 0.795946 BFGS: 381 14:59:17 -231.825542 0.627814 BFGS: 382 14:59:17 -231.834425 0.846120 BFGS: 383 14:59:17 -231.866379 0.437854 BFGS: 384 14:59:17 -231.874184 0.202145 BFGS: 385 14:59:17 -231.880874 0.210631 BFGS: 386 14:59:17 -231.900873 0.518987 BFGS: 387 14:59:17 -231.918083 0.802013 BFGS: 388 14:59:17 -231.936787 0.978817 BFGS: 389 14:59:17 -231.957185 1.107366 BFGS: 390 14:59:17 -231.978893 1.199138 BFGS: 391 14:59:17 -232.001595 1.271529 BFGS: 392 14:59:17 -232.025041 1.326106 BFGS: 393 14:59:17 -232.049057 1.369975 BFGS: 394 14:59:18 -232.073503 1.403199 BFGS: 395 14:59:18 -232.098276 1.429357 BFGS: 396 14:59:18 -232.123285 1.448341 BFGS: 397 14:59:18 -232.148459 1.462200 BFGS: 398 14:59:18 -232.173735 1.470945 BFGS: 399 14:59:18 -232.199063 1.475938 BFGS: 400 14:59:18 -232.224406 1.477605 BFGS: 401 14:59:18 -232.249755 1.478323 BFGS: 402 14:59:18 -232.275169 1.477223 BFGS: 403 14:59:18 -232.300715 1.473801 BFGS: 404 14:59:18 -232.326463 1.467234 BFGS: 405 14:59:18 -232.352497 1.456986 BFGS: 406 14:59:18 -232.378913 1.442207 BFGS: 407 14:59:18 -232.405826 1.422292 BFGS: 408 14:59:18 -232.433367 1.396361 BFGS: 409 14:59:18 -232.461675 1.363840 BFGS: 410 14:59:18 -232.490898 1.324025 BFGS: 411 14:59:18 -232.521175 1.276710 BFGS: 412 14:59:18 -232.552626 1.221700 BFGS: 413 14:59:18 -232.585315 1.159486 BFGS: 414 14:59:18 -232.619214 1.091089 BFGS: 415 14:59:18 -232.654596 1.022962 BFGS: 416 14:59:18 -232.686769 0.892634 BFGS: 417 14:59:18 -232.715353 0.757821 BFGS: 418 14:59:18 -232.741058 0.628671 BFGS: 419 14:59:18 -232.764531 0.512437 BFGS: 420 14:59:18 -232.786719 0.406879 BFGS: 421 14:59:18 -232.807566 0.310082 BFGS: 422 14:59:18 -232.827165 0.219553 BFGS: 423 14:59:19 -232.845578 0.141466 BFGS: 424 14:59:19 -232.862527 0.125237 BFGS: 425 14:59:19 -232.878707 0.157245 BFGS: 426 14:59:19 -232.932832 0.210934 BFGS: 427 14:59:19 -232.994507 0.658531 BFGS: 428 14:59:19 -233.025979 0.854741 BFGS: 429 14:59:19 -233.055167 1.016123 BFGS: 430 14:59:19 -233.085988 1.253611 BFGS: 431 14:59:19 -233.113401 1.227335 BFGS: 432 14:59:19 -233.138597 1.136216 BFGS: 433 14:59:19 -233.173283 1.257673 BFGS: 434 14:59:19 -233.207628 1.310888 BFGS: 435 14:59:19 -233.245232 1.398972 BFGS: 436 14:59:19 -233.284118 1.453459 BFGS: 437 14:59:19 -233.325858 1.530303 BFGS: 438 14:59:19 -233.369051 1.574224 BFGS: 439 14:59:19 -233.415138 1.645831 BFGS: 440 14:59:19 -233.462125 1.666215 BFGS: 441 14:59:19 -233.512752 1.757430 BFGS: 442 14:59:19 -233.566492 2.081868 BFGS: 443 14:59:19 -233.618227 2.074086 BFGS: 444 14:59:19 -233.669966 2.121917 BFGS: 445 14:59:19 -233.721705 2.157174 BFGS: 446 14:59:19 -233.773097 2.175776 BFGS: 447 14:59:19 -233.823774 2.180496 BFGS: 448 14:59:19 -233.873304 2.170747 BFGS: 449 14:59:19 -233.921231 2.146453 BFGS: 450 14:59:19 -233.967073 2.106888 BFGS: 451 14:59:19 -234.010344 2.051293 BFGS: 452 14:59:19 -234.050564 1.978730 BFGS: 453 14:59:20 -234.087275 1.888224 BFGS: 454 14:59:20 -234.120066 1.778773 BFGS: 455 14:59:20 -234.148598 1.649413 BFGS: 456 14:59:20 -234.172646 1.499279 BFGS: 457 14:59:20 -234.192156 1.327694 BFGS: 458 14:59:20 -234.207316 1.134347 BFGS: 459 14:59:20 -234.218679 0.920272 BFGS: 460 14:59:20 -234.227746 0.699370 BFGS: 461 14:59:20 -234.233789 0.497636 BFGS: 462 14:59:20 -234.237081 0.316622 BFGS: 463 14:59:20 -234.238598 0.251846 BFGS: 464 14:59:20 -234.239449 0.174250 BFGS: 465 14:59:20 -234.239864 0.071525 BFGS: 466 14:59:20 -234.239975 0.029991 BFGS: 467 14:59:20 -234.239998 0.008950 BFGS: 468 14:59:20 -234.240000 0.001029 BFGS: 469 14:59:20 -234.240000 0.000119 BFGS: 470 14:59:20 -234.240000 0.000027 BFGS: 471 14:59:20 -234.240000 0.000001 BFGS: 472 14:59:20 -234.240000 0.000000 BFGS: 473 14:59:20 -234.240000 0.000000 Minimization converged after 473 steps. Maximum force component: 5.140178653088394e-10 eV/Angstrom Maximum stress component: 1.5761048186828759e-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 9.71665558e-01] [4.04180308e-17 9.58354518e-17 5.28334442e-01] [6.66666667e-01 3.33333333e-01 3.04998891e-01] [6.66666667e-01 3.33333333e-01 8.61667775e-01] [3.33333333e-01 6.66666667e-01 6.38332225e-01] [3.33333333e-01 6.66666667e-01 1.95001109e-01] [1.79897864e-16 3.04826159e-16 2.83344420e-02] [1.43809785e-16 2.17650610e-16 4.71665558e-01] [6.66666667e-01 3.33333333e-01 3.61667775e-01] [6.66666667e-01 3.33333333e-01 8.04998891e-01] [3.33333333e-01 6.66666667e-01 6.95001109e-01] [3.33333333e-01 6.66666667e-01 1.38332225e-01] [7.29381333e-01 9.68518590e-01 7.29821005e-01] [3.14814098e-02 7.60862743e-01 7.29821005e-01] [2.39137257e-01 2.70618667e-01 7.29821005e-01] [9.68518590e-01 7.29381333e-01 7.70178995e-01] [7.60862743e-01 3.14814098e-02 7.70178995e-01] [2.70618667e-01 2.39137257e-01 7.70178995e-01] [3.96048000e-01 3.01851923e-01 6.31543383e-02] [6.98148077e-01 9.41960762e-02 6.31543383e-02] [9.05803924e-01 6.03952000e-01 6.31543383e-02] [6.35185257e-01 6.27146663e-02 1.03512328e-01] [4.27529409e-01 3.64814743e-01 1.03512328e-01] [9.37285334e-01 5.72470591e-01 1.03512328e-01] [6.27146663e-02 6.35185257e-01 3.96487672e-01] [3.64814743e-01 4.27529409e-01 3.96487672e-01] [5.72470591e-01 9.37285334e-01 3.96487672e-01] [3.01851923e-01 3.96048000e-01 4.36845662e-01] [9.41960762e-02 6.98148077e-01 4.36845662e-01] [6.03952000e-01 9.05803924e-01 4.36845662e-01] [2.70618667e-01 3.14814098e-02 2.70178995e-01] [9.68518590e-01 2.39137257e-01 2.70178995e-01] [7.60862743e-01 7.29381333e-01 2.70178995e-01] [3.14814098e-02 2.70618667e-01 2.29821005e-01] [2.39137257e-01 9.68518590e-01 2.29821005e-01] [7.29381333e-01 7.60862743e-01 2.29821005e-01] [9.37285334e-01 3.64814743e-01 6.03512328e-01] [6.35185257e-01 5.72470591e-01 6.03512328e-01] [4.27529409e-01 6.27146663e-02 6.03512328e-01] [6.98148077e-01 6.03952000e-01 5.63154338e-01] [9.05803924e-01 3.01851923e-01 5.63154338e-01] [3.96048000e-01 9.41960762e-02 5.63154338e-01] [6.03952000e-01 6.98148077e-01 9.36845662e-01] [3.01851923e-01 9.05803924e-01 9.36845662e-01] [9.41960762e-02 3.96048000e-01 9.36845662e-01] [3.64814743e-01 9.37285334e-01 8.96487672e-01] [5.72470591e-01 6.35185257e-01 8.96487672e-01] [6.27146663e-02 4.27529409e-01 8.96487672e-01]] cellpar = Cell([[14.161787655385577, -2.1884558733175355e-16, -4.4329697982833305e-16], [-7.080893827692788, 12.26446787256477, -7.029172160361951e-16], [6.537887057414405e-16, 1.0509518422833688e-15, 19.411003010272392]]) forces = [[-1.73128135e-26 -2.78299901e-26 -5.14017865e-10] [ 1.73128135e-26 2.78299901e-26 5.14017865e-10] [-1.73128135e-26 -2.78299901e-26 -5.14017865e-10] [ 1.73128135e-26 2.78299901e-26 5.14017865e-10] [-1.73128135e-26 -2.78299901e-26 -5.14017865e-10] [ 1.73128135e-26 2.78299901e-26 5.14017865e-10] [ 1.73128135e-26 2.78299901e-26 5.14017865e-10] [-1.73128135e-26 -2.78299901e-26 -5.14017865e-10] [ 1.73128135e-26 2.78299901e-26 5.14017865e-10] [-1.73128135e-26 -2.78299901e-26 -5.14017865e-10] [ 1.73128135e-26 2.78299901e-26 5.14017865e-10] [-1.73128135e-26 -2.78299901e-26 -5.14017865e-10] [-2.06790788e-26 -1.34301908e-10 -1.36246866e-10] [ 1.16308864e-10 6.71509541e-11 -1.36246866e-10] [-1.16308864e-10 6.71509541e-11 -1.36246866e-10] [-1.16308864e-10 -6.71509541e-11 1.36246866e-10] [ 2.06790788e-26 1.34301908e-10 1.36246866e-10] [ 1.16308864e-10 -6.71509541e-11 1.36246866e-10] [-7.75438171e-27 -1.34301908e-10 -1.36246866e-10] [ 1.16308864e-10 6.71509541e-11 -1.36246866e-10] [-1.16308864e-10 6.71509541e-11 -1.36246866e-10] [-1.16308864e-10 -6.71509541e-11 1.36246866e-10] [ 7.75438171e-27 1.34301908e-10 1.36246866e-10] [ 1.16308864e-10 -6.71509541e-11 1.36246866e-10] [-2.06790788e-26 -1.34301908e-10 -1.36246866e-10] [ 1.16308864e-10 6.71509541e-11 -1.36246866e-10] [-1.16308864e-10 6.71509541e-11 -1.36246866e-10] [-1.16308864e-10 -6.71509541e-11 1.36246866e-10] [ 2.06790788e-26 1.34301908e-10 1.36246866e-10] [ 1.16308864e-10 -6.71509541e-11 1.36246866e-10] [ 2.06790788e-26 1.34301908e-10 1.36246866e-10] [-1.16308864e-10 -6.71509541e-11 1.36246866e-10] [ 1.16308864e-10 -6.71509541e-11 1.36246866e-10] [ 1.16308864e-10 6.71509541e-11 -1.36246866e-10] [-2.06790788e-26 -1.34301908e-10 -1.36246866e-10] [-1.16308864e-10 6.71509541e-11 -1.36246866e-10] [ 2.06790788e-26 1.34301908e-10 1.36246866e-10] [-1.16308864e-10 -6.71509541e-11 1.36246866e-10] [ 1.16308864e-10 -6.71509541e-11 1.36246866e-10] [ 1.16308864e-10 6.71509541e-11 -1.36246866e-10] [-2.06790788e-26 -1.34301908e-10 -1.36246866e-10] [-1.16308864e-10 6.71509541e-11 -1.36246866e-10] [ 9.23927782e-27 1.34301908e-10 1.36246866e-10] [-1.16308864e-10 -6.71509541e-11 1.36246866e-10] [ 1.16308864e-10 -6.71509541e-11 1.36246866e-10] [ 1.16308864e-10 6.71509541e-11 -1.36246866e-10] [-9.23927782e-27 -1.34301908e-10 -1.36246866e-10] [-1.16308864e-10 6.71509541e-11 -1.36246866e-10]] stress = [-2.76848882e-13 -2.76848882e-13 -1.57610482e-12 1.30765309e-28 4.12539149e-29 1.51697921e-28] 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