element(s): ['Cu', 'N'] AFLOW prototype label: AB3_tI32_88_c_df Parameter names: ['a', 'c/a', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.722', '0.66665902', '0.19639639', '0.74627142', '0.063003152'] model name: MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'N', 'N'] representative atom coordinates = [[0. 0.25 0.125 ] [0. 0.25 0.625 ] [0.69639639 0.49627142 0.68800315]] spacegroup = 88 cell = [[8.722, 0, 0], [0, 8.722, 0], [0, 0, 5.8146]] ========================================= Step Time Energy fmax BFGS: 0 16:54:16 -47.450757 11.438450 BFGS: 1 16:54:16 -53.071062 7.897044 BFGS: 2 16:54:16 -54.456204 6.841180 BFGS: 3 16:54:16 -55.497786 5.788248 BFGS: 4 16:54:16 -56.479477 4.692338 BFGS: 5 16:54:17 -57.400223 3.505697 BFGS: 6 16:54:17 -58.184291 2.254230 BFGS: 7 16:54:17 -58.743481 1.455004 BFGS: 8 16:54:17 -58.879859 1.105352 BFGS: 9 16:54:17 -58.952006 0.975206 BFGS: 10 16:54:18 -58.679083 6.362620 BFGS: 11 16:54:18 -59.026637 0.932991 BFGS: 12 16:54:19 -59.069508 0.763883 BFGS: 13 16:54:19 -59.135281 1.631585 BFGS: 14 16:54:19 -59.202344 2.211757 BFGS: 15 16:54:20 -59.272332 2.591682 BFGS: 16 16:54:20 -59.344379 2.879538 BFGS: 17 16:54:20 -59.417810 3.117401 BFGS: 18 16:54:20 -59.492063 3.327216 BFGS: 19 16:54:20 -59.566069 3.531528 BFGS: 20 16:54:20 -59.639938 3.728523 BFGS: 21 16:54:20 -59.713718 3.917883 BFGS: 22 16:54:21 -59.787449 4.099519 BFGS: 23 16:54:21 -59.861164 4.273432 BFGS: 24 16:54:21 -59.934900 4.439667 BFGS: 25 16:54:21 -60.008688 4.598296 BFGS: 26 16:54:21 -60.082545 4.760508 BFGS: 27 16:54:21 -60.156315 4.908452 BFGS: 28 16:54:21 -60.230258 5.050947 BFGS: 29 16:54:21 -60.304329 5.182539 BFGS: 30 16:54:21 -60.378646 5.302329 BFGS: 31 16:54:21 -60.453287 5.417458 BFGS: 32 16:54:21 -60.528181 5.525887 BFGS: 33 16:54:22 -60.603369 5.627661 BFGS: 34 16:54:22 -60.678874 5.722912 BFGS: 35 16:54:22 -60.754722 5.811793 BFGS: 36 16:54:22 -60.830937 5.894463 BFGS: 37 16:54:22 -60.907541 5.971083 BFGS: 38 16:54:22 -60.984556 6.041815 BFGS: 39 16:54:22 -61.062001 6.106823 BFGS: 40 16:54:22 -61.139897 6.166283 BFGS: 41 16:54:23 -61.218263 6.220406 BFGS: 42 16:54:23 -61.297162 6.269846 BFGS: 43 16:54:23 -61.376785 6.315412 BFGS: 44 16:54:23 -61.457508 6.357701 BFGS: 45 16:54:23 -61.539919 6.397205 BFGS: 46 16:54:23 -61.624816 6.434241 BFGS: 47 16:54:24 -61.713174 6.468801 BFGS: 48 16:54:24 -61.806039 6.500279 BFGS: 49 16:54:24 -61.904302 6.527047 BFGS: 50 16:54:24 -62.008273 6.546008 BFGS: 51 16:54:24 -62.117097 6.552581 BFGS: 52 16:54:24 -62.228355 6.542135 BFGS: 53 16:54:25 -62.337468 6.507421 BFGS: 54 16:54:25 -62.440495 6.446938 BFGS: 55 16:54:25 -62.536793 6.414206 BFGS: 56 16:54:25 -62.630153 6.414552 BFGS: 57 16:54:25 -62.721111 6.411349 BFGS: 58 16:54:25 -62.811299 6.404498 BFGS: 59 16:54:25 -62.901265 6.394729 BFGS: 60 16:54:25 -62.991200 6.382563 BFGS: 61 16:54:25 -63.081137 6.368300 BFGS: 62 16:54:26 -63.171074 6.352125 BFGS: 63 16:54:26 -63.261008 6.334221 BFGS: 64 16:54:26 -63.350937 6.314701 BFGS: 65 16:54:26 -63.440856 6.293649 BFGS: 66 16:54:26 -63.530760 6.271135 BFGS: 67 16:54:26 -63.620641 6.247223 BFGS: 68 16:54:26 -63.710492 6.221971 BFGS: 69 16:54:26 -63.800304 6.195433 BFGS: 70 16:54:26 -63.890068 6.167662 BFGS: 71 16:54:27 -63.979772 6.138711 BFGS: 72 16:54:27 -64.069405 6.108627 BFGS: 73 16:54:27 -64.158952 6.077458 BFGS: 74 16:54:27 -64.248401 6.045252 BFGS: 75 16:54:27 -64.337736 6.012052 BFGS: 76 16:54:27 -64.426939 5.977903 BFGS: 77 16:54:27 -64.515995 5.942847 BFGS: 78 16:54:27 -64.604884 5.906925 BFGS: 79 16:54:27 -64.693586 5.870180 BFGS: 80 16:54:27 -64.782083 5.832653 BFGS: 81 16:54:28 -64.870351 5.794386 BFGS: 82 16:54:28 -64.958370 5.755421 BFGS: 83 16:54:28 -65.046116 5.715798 BFGS: 84 16:54:28 -65.133566 5.675559 BFGS: 85 16:54:28 -65.220696 5.634743 BFGS: 86 16:54:28 -65.307481 5.593391 BFGS: 87 16:54:28 -65.393895 5.551546 BFGS: 88 16:54:28 -65.479914 5.509250 BFGS: 89 16:54:28 -65.565604 5.466541 BFGS: 90 16:54:28 -65.651530 5.423440 BFGS: 91 16:54:28 -65.738983 5.379949 BFGS: 92 16:54:28 -65.829957 5.336005 BFGS: 93 16:54:28 -65.927132 5.289432 BFGS: 94 16:54:29 -66.034095 5.235710 BFGS: 95 16:54:29 -66.155195 5.170415 BFGS: 96 16:54:29 -66.295090 5.089391 BFGS: 97 16:54:29 -66.458065 4.989132 BFGS: 98 16:54:29 -66.647016 4.867701 BFGS: 99 16:54:29 -66.861905 4.726512 BFGS: 100 16:54:29 -67.097399 4.573296 BFGS: 101 16:54:29 -67.339291 4.426581 BFGS: 102 16:54:29 -67.559271 4.322345 BFGS: 103 16:54:29 -67.731683 4.327140 BFGS: 104 16:54:29 -67.879229 4.547574 BFGS: 105 16:54:29 -67.972052 4.845388 BFGS: 106 16:54:29 -68.047963 4.802436 BFGS: 107 16:54:29 -68.120885 4.768455 BFGS: 108 16:54:29 -68.193081 4.737137 BFGS: 109 16:54:29 -68.265183 4.707782 BFGS: 110 16:54:29 -68.337657 4.680794 BFGS: 111 16:54:29 -68.411224 4.656440 BFGS: 112 16:54:29 -68.486710 4.634973 BFGS: 113 16:54:29 -68.564968 4.616338 BFGS: 114 16:54:29 -68.646732 4.599823 BFGS: 115 16:54:29 -68.732374 4.583553 BFGS: 116 16:54:29 -68.821504 4.563772 BFGS: 117 16:54:29 -68.912394 4.534037 BFGS: 118 16:54:29 -69.001151 4.484791 BFGS: 119 16:54:29 -69.081535 4.402893 BFGS: 120 16:54:29 -69.149705 4.336703 BFGS: 121 16:54:29 -69.216505 4.293432 BFGS: 122 16:54:30 -69.282103 4.252208 BFGS: 123 16:54:30 -69.346717 4.212322 BFGS: 124 16:54:30 -69.410472 4.173348 BFGS: 125 16:54:30 -69.473452 4.135011 BFGS: 126 16:54:30 -69.535713 4.097123 BFGS: 127 16:54:30 -69.597298 4.059549 BFGS: 128 16:54:30 -69.658239 4.022192 BFGS: 129 16:54:30 -69.718566 3.984975 BFGS: 130 16:54:30 -69.778301 3.947841 BFGS: 131 16:54:30 -69.837468 3.910742 BFGS: 132 16:54:30 -69.896090 3.873641 BFGS: 133 16:54:30 -69.954186 3.836506 BFGS: 134 16:54:30 -70.011778 3.799310 BFGS: 135 16:54:30 -70.068887 3.762031 BFGS: 136 16:54:30 -70.125535 3.724649 BFGS: 137 16:54:30 -70.181743 3.687145 BFGS: 138 16:54:30 -70.237534 3.649504 BFGS: 139 16:54:30 -70.292930 3.611711 BFGS: 140 16:54:30 -70.347954 3.573750 BFGS: 141 16:54:30 -70.402630 3.535610 BFGS: 142 16:54:30 -70.456982 3.497277 BFGS: 143 16:54:30 -70.511032 3.458739 BFGS: 144 16:54:30 -70.564807 3.419985 BFGS: 145 16:54:30 -70.618328 3.381004 BFGS: 146 16:54:30 -70.671622 3.341787 BFGS: 147 16:54:31 -70.724712 3.302323 BFGS: 148 16:54:31 -70.777622 3.262605 BFGS: 149 16:54:31 -70.830375 3.222624 BFGS: 150 16:54:31 -70.882994 3.182375 BFGS: 151 16:54:31 -70.935502 3.141851 BFGS: 152 16:54:31 -70.987921 3.101049 BFGS: 153 16:54:31 -71.040271 3.059967 BFGS: 154 16:54:31 -71.092572 3.018603 BFGS: 155 16:54:31 -71.144843 2.976958 BFGS: 156 16:54:31 -71.197101 2.958173 BFGS: 157 16:54:31 -71.249362 2.941814 BFGS: 158 16:54:31 -71.301642 2.924421 BFGS: 159 16:54:31 -71.353951 2.906012 BFGS: 160 16:54:31 -71.406297 2.886369 BFGS: 161 16:54:31 -71.458423 2.864730 BFGS: 162 16:54:31 -71.510161 2.842637 BFGS: 163 16:54:31 -71.561535 2.820033 BFGS: 164 16:54:31 -71.612559 2.796877 BFGS: 165 16:54:31 -71.663247 2.773145 BFGS: 166 16:54:32 -71.713608 2.748821 BFGS: 167 16:54:32 -71.763648 2.723899 BFGS: 168 16:54:32 -71.813372 2.698376 BFGS: 169 16:54:32 -71.862783 2.672257 BFGS: 170 16:54:32 -71.911881 2.645545 BFGS: 171 16:54:32 -71.960666 2.618251 BFGS: 172 16:54:32 -72.009136 2.590382 BFGS: 173 16:54:32 -72.057288 2.561951 BFGS: 174 16:54:32 -72.105118 2.532967 BFGS: 175 16:54:32 -72.152620 2.503442 BFGS: 176 16:54:32 -72.199787 2.473393 BFGS: 177 16:54:32 -72.246662 2.443686 BFGS: 178 16:54:32 -72.293625 2.415886 BFGS: 179 16:54:32 -72.341567 2.388992 BFGS: 180 16:54:32 -72.391792 2.359837 BFGS: 181 16:54:32 -72.445952 2.323702 BFGS: 182 16:54:32 -72.506106 2.274188 BFGS: 183 16:54:32 -72.574726 2.202840 BFGS: 184 16:54:32 -72.654364 2.099127 BFGS: 185 16:54:32 -72.746315 1.952323 BFGS: 186 16:54:32 -72.847427 1.758276 BFGS: 187 16:54:32 -72.946247 1.532167 BFGS: 188 16:54:32 -73.001905 1.962517 BFGS: 189 16:54:32 -73.010859 2.095786 BFGS: 190 16:54:32 -73.038782 2.366792 BFGS: 191 16:54:32 -73.056175 2.591424 BFGS: 192 16:54:32 -73.072773 2.763501 BFGS: 193 16:54:32 -73.091766 2.893397 BFGS: 194 16:54:32 -73.113071 2.994489 BFGS: 195 16:54:32 -73.136181 3.075414 BFGS: 196 16:54:32 -73.160665 3.141439 BFGS: 197 16:54:32 -73.186200 3.195945 BFGS: 198 16:54:32 -73.212533 3.241256 BFGS: 199 16:54:32 -73.239465 3.279078 BFGS: 200 16:54:32 -73.266828 3.310736 BFGS: 201 16:54:32 -73.294481 3.337294 BFGS: 202 16:54:32 -73.322303 3.359635 BFGS: 203 16:54:33 -73.350191 3.378497 BFGS: 204 16:54:33 -73.378058 3.394502 BFGS: 205 16:54:33 -73.405831 3.408171 BFGS: 206 16:54:33 -73.433451 3.419943 BFGS: 207 16:54:33 -73.460870 3.430182 BFGS: 208 16:54:33 -73.488051 3.439189 BFGS: 209 16:54:33 -73.514965 3.447212 BFGS: 210 16:54:33 -73.541592 3.454453 BFGS: 211 16:54:33 -73.567919 3.461079 BFGS: 212 16:54:33 -73.593935 3.467222 BFGS: 213 16:54:33 -73.619638 3.472988 BFGS: 214 16:54:33 -73.645027 3.478462 BFGS: 215 16:54:33 -73.670105 3.483709 BFGS: 216 16:54:33 -73.694878 3.488780 BFGS: 217 16:54:33 -73.719354 3.493715 BFGS: 218 16:54:33 -73.743543 3.498540 BFGS: 219 16:54:33 -73.767455 3.503279 BFGS: 220 16:54:33 -73.791063 3.533484 BFGS: 221 16:54:33 -73.814449 3.575206 BFGS: 222 16:54:33 -73.837692 3.615708 BFGS: 223 16:54:33 -73.860779 3.654967 BFGS: 224 16:54:33 -73.883699 3.693049 BFGS: 225 16:54:33 -73.906450 3.730021 BFGS: 226 16:54:33 -73.929033 3.765939 BFGS: 227 16:54:33 -73.951457 3.800834 BFGS: 228 16:54:33 -73.973733 3.834720 BFGS: 229 16:54:33 -73.995874 3.867599 BFGS: 230 16:54:33 -74.017899 3.899459 BFGS: 231 16:54:33 -74.039824 3.930281 BFGS: 232 16:54:33 -74.061670 3.960042 BFGS: 233 16:54:33 -74.083455 3.988719 BFGS: 234 16:54:33 -74.105201 4.016285 BFGS: 235 16:54:33 -74.126925 4.042716 BFGS: 236 16:54:33 -74.148648 4.067991 BFGS: 237 16:54:33 -74.170387 4.092089 BFGS: 238 16:54:33 -74.192161 4.114995 BFGS: 239 16:54:33 -74.213985 4.136695 BFGS: 240 16:54:33 -74.235875 4.157181 BFGS: 241 16:54:33 -74.257845 4.176445 BFGS: 242 16:54:33 -74.279909 4.194485 BFGS: 243 16:54:33 -74.302079 4.211300 BFGS: 244 16:54:33 -74.324366 4.226892 BFGS: 245 16:54:33 -74.346780 4.241268 BFGS: 246 16:54:33 -74.369329 4.254327 BFGS: 247 16:54:33 -74.392021 4.266078 BFGS: 248 16:54:33 -74.414864 4.276704 BFGS: 249 16:54:33 -74.437864 4.286187 BFGS: 250 16:54:33 -74.461028 4.294524 BFGS: 251 16:54:33 -74.484362 4.301722 BFGS: 252 16:54:33 -74.507867 4.307792 BFGS: 253 16:54:33 -74.531548 4.312749 BFGS: 254 16:54:33 -74.555406 4.316612 BFGS: 255 16:54:33 -74.579443 4.319399 BFGS: 256 16:54:33 -74.603660 4.321130 BFGS: 257 16:54:34 -74.628055 4.321827 BFGS: 258 16:54:34 -74.652630 4.321512 BFGS: 259 16:54:34 -74.677383 4.320206 BFGS: 260 16:54:34 -74.702313 4.317932 BFGS: 261 16:54:34 -74.727417 4.314714 BFGS: 262 16:54:34 -74.752695 4.310574 BFGS: 263 16:54:34 -74.778142 4.305536 BFGS: 264 16:54:34 -74.803756 4.299624 BFGS: 265 16:54:34 -74.829535 4.292860 BFGS: 266 16:54:34 -74.855474 4.285269 BFGS: 267 16:54:34 -74.881570 4.276873 BFGS: 268 16:54:34 -74.907819 4.267697 BFGS: 269 16:54:34 -74.934217 4.257763 BFGS: 270 16:54:34 -74.960760 4.247096 BFGS: 271 16:54:34 -74.987442 4.235717 BFGS: 272 16:54:34 -75.014261 4.223650 BFGS: 273 16:54:34 -75.041210 4.210918 BFGS: 274 16:54:34 -75.068285 4.197544 BFGS: 275 16:54:34 -75.095482 4.183550 BFGS: 276 16:54:34 -75.122795 4.168957 BFGS: 277 16:54:34 -75.150219 4.153789 BFGS: 278 16:54:34 -75.177748 4.138068 BFGS: 279 16:54:34 -75.205379 4.121815 BFGS: 280 16:54:34 -75.233105 4.105051 BFGS: 281 16:54:34 -75.260922 4.087798 BFGS: 282 16:54:34 -75.288823 4.070077 BFGS: 283 16:54:34 -75.316805 4.051909 BFGS: 284 16:54:34 -75.344861 4.033315 BFGS: 285 16:54:34 -75.372986 4.014315 BFGS: 286 16:54:34 -75.401176 3.994929 BFGS: 287 16:54:34 -75.429424 3.975178 BFGS: 288 16:54:34 -75.457726 3.955081 BFGS: 289 16:54:34 -75.486077 3.934657 BFGS: 290 16:54:34 -75.514471 3.913927 BFGS: 291 16:54:34 -75.542903 3.892908 BFGS: 292 16:54:34 -75.571369 3.871621 BFGS: 293 16:54:34 -75.599864 3.850082 BFGS: 294 16:54:34 -75.628382 3.828311 BFGS: 295 16:54:34 -75.656919 3.806326 BFGS: 296 16:54:34 -75.685471 3.784144 BFGS: 297 16:54:34 -75.714033 3.761782 BFGS: 298 16:54:34 -75.742599 3.739258 BFGS: 299 16:54:34 -75.771167 3.716588 BFGS: 300 16:54:34 -75.799731 3.693789 BFGS: 301 16:54:34 -75.828288 3.670877 BFGS: 302 16:54:34 -75.856833 3.647867 BFGS: 303 16:54:34 -75.885363 3.624776 BFGS: 304 16:54:34 -75.913873 3.601618 BFGS: 305 16:54:34 -75.942360 3.578408 BFGS: 306 16:54:34 -75.970820 3.555159 BFGS: 307 16:54:34 -75.999250 3.531887 BFGS: 308 16:54:34 -76.027646 3.508604 BFGS: 309 16:54:34 -76.056006 3.485324 BFGS: 310 16:54:34 -76.084325 3.462058 BFGS: 311 16:54:34 -76.112601 3.438820 BFGS: 312 16:54:34 -76.140832 3.415621 BFGS: 313 16:54:34 -76.169014 3.392473 BFGS: 314 16:54:34 -76.197145 3.373780 BFGS: 315 16:54:34 -76.225377 3.362661 BFGS: 316 16:54:34 -76.253950 3.352318 BFGS: 317 16:54:35 -76.282891 3.342856 BFGS: 318 16:54:35 -76.312221 3.334344 BFGS: 319 16:54:35 -76.341950 3.326803 BFGS: 320 16:54:35 -76.372068 3.320189 BFGS: 321 16:54:35 -76.402546 3.314394 BFGS: 322 16:54:35 -76.433336 3.309248 BFGS: 323 16:54:35 -76.464376 3.304548 BFGS: 324 16:54:35 -76.495609 3.300082 BFGS: 325 16:54:35 -76.526990 3.295657 BFGS: 326 16:54:35 -76.558494 3.291096 BFGS: 327 16:54:35 -76.590108 3.286225 BFGS: 328 16:54:35 -76.621822 3.280863 BFGS: 329 16:54:35 -76.653631 3.274820 BFGS: 330 16:54:35 -76.685530 3.267894 BFGS: 331 16:54:35 -76.717515 3.259870 BFGS: 332 16:54:35 -76.749581 3.250523 BFGS: 333 16:54:35 -76.781720 3.239618 BFGS: 334 16:54:35 -76.813924 3.226915 BFGS: 335 16:54:35 -76.846184 3.212172 BFGS: 336 16:54:35 -76.878487 3.195146 BFGS: 337 16:54:35 -76.910829 3.175598 BFGS: 338 16:54:35 -76.943139 3.153425 BFGS: 339 16:54:35 -76.975217 3.128822 BFGS: 340 16:54:35 -77.006953 3.102006 BFGS: 341 16:54:35 -77.039277 3.071546 BFGS: 342 16:54:35 -77.073193 3.035741 BFGS: 343 16:54:35 -77.109592 2.992918 BFGS: 344 16:54:35 -77.149131 2.941668 BFGS: 345 16:54:35 -77.192229 2.881013 BFGS: 346 16:54:35 -77.239110 2.810482 BFGS: 347 16:54:35 -77.289850 2.730198 BFGS: 348 16:54:35 -77.344392 2.640999 BFGS: 349 16:54:35 -77.402532 2.564728 BFGS: 350 16:54:35 -77.463880 2.561590 BFGS: 351 16:54:35 -77.528194 2.544320 BFGS: 352 16:54:35 -77.595855 2.522645 BFGS: 353 16:54:35 -77.664841 2.496214 BFGS: 354 16:54:35 -77.732276 2.464532 BFGS: 355 16:54:35 -77.796663 2.421577 BFGS: 356 16:54:35 -77.856287 2.358580 BFGS: 357 16:54:35 -77.909534 2.262453 BFGS: 358 16:54:35 -77.967165 2.178469 BFGS: 359 16:54:35 -78.023330 2.122170 BFGS: 360 16:54:35 -78.077753 2.099128 BFGS: 361 16:54:35 -78.130733 2.077258 BFGS: 362 16:54:35 -78.182472 2.056011 BFGS: 363 16:54:35 -78.233112 2.035052 BFGS: 364 16:54:35 -78.282757 2.014178 BFGS: 365 16:54:35 -78.331488 1.993272 BFGS: 366 16:54:35 -78.379366 1.972278 BFGS: 367 16:54:35 -78.426441 1.951179 BFGS: 368 16:54:35 -78.472756 1.929992 BFGS: 369 16:54:35 -78.518345 1.908753 BFGS: 370 16:54:35 -78.563238 1.887517 BFGS: 371 16:54:35 -78.607463 1.866359 BFGS: 372 16:54:35 -78.651040 1.845369 BFGS: 373 16:54:35 -78.693989 1.824653 BFGS: 374 16:54:35 -78.736323 1.804327 BFGS: 375 16:54:35 -78.778052 1.784522 BFGS: 376 16:54:35 -78.819180 1.765378 BFGS: 377 16:54:35 -78.859705 1.747041 BFGS: 378 16:54:35 -78.899618 1.729659 BFGS: 379 16:54:35 -78.938904 1.713385 BFGS: 380 16:54:35 -78.977537 1.698363 BFGS: 381 16:54:35 -79.015487 1.684723 BFGS: 382 16:54:35 -79.052714 1.672568 BFGS: 383 16:54:35 -79.089243 1.656668 BFGS: 384 16:54:35 -79.125304 1.636062 BFGS: 385 16:54:36 -79.160826 1.615444 BFGS: 386 16:54:36 -79.195818 1.594821 BFGS: 387 16:54:36 -79.230292 1.574203 BFGS: 388 16:54:36 -79.264257 1.553598 BFGS: 389 16:54:36 -79.297721 1.533017 BFGS: 390 16:54:36 -79.330693 1.512466 BFGS: 391 16:54:36 -79.363183 1.491952 BFGS: 392 16:54:36 -79.395199 1.471483 BFGS: 393 16:54:36 -79.426749 1.451063 BFGS: 394 16:54:36 -79.457840 1.430692 BFGS: 395 16:54:36 -79.488482 1.410374 BFGS: 396 16:54:36 -79.518681 1.390114 BFGS: 397 16:54:36 -79.548444 1.369914 BFGS: 398 16:54:36 -79.577780 1.349778 BFGS: 399 16:54:36 -79.606696 1.329708 BFGS: 400 16:54:36 -79.635198 1.309706 BFGS: 401 16:54:36 -79.663294 1.289775 BFGS: 402 16:54:36 -79.690990 1.269911 BFGS: 403 16:54:36 -79.718294 1.250116 BFGS: 404 16:54:36 -79.745211 1.230390 BFGS: 405 16:54:36 -79.771748 1.210734 BFGS: 406 16:54:36 -79.797913 1.191151 BFGS: 407 16:54:36 -79.823710 1.171640 BFGS: 408 16:54:36 -79.849146 1.152203 BFGS: 409 16:54:36 -79.874228 1.132840 BFGS: 410 16:54:36 -79.898961 1.113549 BFGS: 411 16:54:36 -79.923352 1.094328 BFGS: 412 16:54:36 -79.947405 1.075177 BFGS: 413 16:54:36 -79.971127 1.056099 BFGS: 414 16:54:36 -79.994524 1.037092 BFGS: 415 16:54:36 -80.017601 1.018158 BFGS: 416 16:54:36 -80.040364 0.999264 BFGS: 417 16:54:36 -80.062897 0.979402 BFGS: 418 16:54:36 -80.085579 0.956768 BFGS: 419 16:54:36 -80.109420 0.930304 BFGS: 420 16:54:36 -80.136032 0.901340 BFGS: 421 16:54:36 -80.167473 0.876329 BFGS: 422 16:54:36 -80.206169 0.870044 BFGS: 423 16:54:36 -80.254846 0.906269 BFGS: 424 16:54:36 -80.316437 1.010087 BFGS: 425 16:54:36 -80.393901 1.193148 BFGS: 426 16:54:36 -80.489902 1.446063 BFGS: 427 16:54:36 -80.606264 1.741313 BFGS: 428 16:54:36 -80.743153 2.035486 BFGS: 429 16:54:36 -80.897908 2.266323 BFGS: 430 16:54:36 -81.063492 2.347364 BFGS: 431 16:54:36 -81.226650 2.164632 BFGS: 432 16:54:36 -81.367493 1.582967 BFGS: 433 16:54:36 -81.457111 1.058478 BFGS: 434 16:54:36 -81.480967 1.099346 BFGS: 435 16:54:36 -81.506108 1.152419 BFGS: 436 16:54:36 -81.541005 1.225644 BFGS: 437 16:54:36 -81.574582 1.296251 BFGS: 438 16:54:36 -81.607018 1.364614 BFGS: 439 16:54:36 -81.638445 1.431015 BFGS: 440 16:54:36 -81.668964 1.495672 BFGS: 441 16:54:36 -81.698655 1.558751 BFGS: 442 16:54:36 -81.727582 1.620380 BFGS: 443 16:54:36 -81.755799 1.680662 BFGS: 444 16:54:36 -81.783353 1.739677 BFGS: 445 16:54:36 -81.810282 1.797478 BFGS: 446 16:54:36 -81.836626 1.854107 BFGS: 447 16:54:36 -81.862418 1.909590 BFGS: 448 16:54:36 -81.887692 1.963943 BFGS: 449 16:54:36 -81.912482 2.017175 BFGS: 450 16:54:36 -81.936821 2.069286 BFGS: 451 16:54:36 -81.960743 2.120276 BFGS: 452 16:54:36 -81.984283 2.170136 BFGS: 453 16:54:36 -82.007477 2.218853 BFGS: 454 16:54:36 -82.030361 2.266408 BFGS: 455 16:54:36 -82.052974 2.312782 BFGS: 456 16:54:37 -82.075355 2.357952 BFGS: 457 16:54:37 -82.097544 2.401896 BFGS: 458 16:54:37 -82.119582 2.444594 BFGS: 459 16:54:37 -82.141512 2.486024 BFGS: 460 16:54:37 -82.163377 2.526160 BFGS: 461 16:54:37 -82.185217 2.564979 BFGS: 462 16:54:37 -82.207078 2.602458 BFGS: 463 16:54:37 -82.229000 2.638576 BFGS: 464 16:54:37 -82.251026 2.673315 BFGS: 465 16:54:37 -82.273197 2.706663 BFGS: 466 16:54:37 -82.295553 2.738604 BFGS: 467 16:54:37 -82.318131 2.769126 BFGS: 468 16:54:37 -82.340969 2.798220 BFGS: 469 16:54:37 -82.364100 2.825879 BFGS: 470 16:54:37 -82.387559 2.852101 BFGS: 471 16:54:37 -82.411373 2.876892 BFGS: 472 16:54:37 -82.435572 2.900256 BFGS: 473 16:54:37 -82.460181 2.922203 BFGS: 474 16:54:37 -82.485221 2.942742 BFGS: 475 16:54:37 -82.510713 2.961890 BFGS: 476 16:54:37 -82.536674 2.979666 BFGS: 477 16:54:37 -82.563117 2.996093 BFGS: 478 16:54:37 -82.590056 3.011203 BFGS: 479 16:54:37 -82.617499 3.025027 BFGS: 480 16:54:37 -82.645452 3.037599 BFGS: 481 16:54:37 -82.673922 3.048955 BFGS: 482 16:54:37 -82.702909 3.059138 BFGS: 483 16:54:37 -82.732414 3.068190 BFGS: 484 16:54:37 -82.762436 3.076159 BFGS: 485 16:54:37 -82.792971 3.083098 BFGS: 486 16:54:37 -82.824016 3.089059 BFGS: 487 16:54:37 -82.855565 3.094095 BFGS: 488 16:54:37 -82.887612 3.098260 BFGS: 489 16:54:37 -82.920150 3.101610 BFGS: 490 16:54:37 -82.953172 3.104200 BFGS: 491 16:54:37 -82.986670 3.106086 BFGS: 492 16:54:37 -83.020638 3.107322 BFGS: 493 16:54:37 -83.055067 3.107962 BFGS: 494 16:54:37 -83.089951 3.108060 BFGS: 495 16:54:37 -83.125284 3.107666 BFGS: 496 16:54:37 -83.161061 3.106825 BFGS: 497 16:54:37 -83.197277 3.105585 BFGS: 498 16:54:37 -83.233928 3.103985 BFGS: 499 16:54:37 -83.271011 3.102067 BFGS: 500 16:54:37 -83.308523 3.099865 BFGS: 501 16:54:37 -83.346464 3.097413 BFGS: 502 16:54:37 -83.384834 3.094739 BFGS: 503 16:54:37 -83.423632 3.091871 BFGS: 504 16:54:37 -83.462860 3.088828 BFGS: 505 16:54:37 -83.502524 3.085632 BFGS: 506 16:54:37 -83.542619 3.082322 BFGS: 507 16:54:37 -83.583128 3.078968 BFGS: 508 16:54:37 -83.624023 3.075657 BFGS: 509 16:54:37 -83.665268 3.072496 BFGS: 510 16:54:37 -83.706818 3.069608 BFGS: 511 16:54:37 -83.748619 3.067127 BFGS: 512 16:54:37 -83.790615 3.065198 BFGS: 513 16:54:37 -83.833103 3.063413 BFGS: 514 16:54:37 -83.876971 3.060501 BFGS: 515 16:54:37 -83.923107 3.055306 BFGS: 516 16:54:37 -83.972394 3.046789 BFGS: 517 16:54:37 -84.025713 3.034031 BFGS: 518 16:54:37 -84.083960 3.016212 BFGS: 519 16:54:37 -84.148077 2.992580 BFGS: 520 16:54:37 -84.219098 2.962399 BFGS: 521 16:54:37 -84.298211 2.924920 BFGS: 522 16:54:37 -84.386805 2.879362 BFGS: 523 16:54:37 -84.486513 2.824926 BFGS: 524 16:54:37 -84.599201 2.760873 BFGS: 525 16:54:37 -84.726809 2.882400 BFGS: 526 16:54:37 -84.870853 3.048700 BFGS: 527 16:54:38 -85.031253 3.184717 BFGS: 528 16:54:38 -85.204163 3.241499 BFGS: 529 16:54:38 -85.379319 3.156486 BFGS: 530 16:54:38 -85.542739 2.883068 BFGS: 531 16:54:38 -85.682821 2.451319 BFGS: 532 16:54:38 -85.790489 2.152863 BFGS: 533 16:54:38 -85.872731 2.222575 BFGS: 534 16:54:38 -85.963635 2.137431 BFGS: 535 16:54:38 -86.053179 2.132752 BFGS: 536 16:54:38 -86.141469 2.126092 BFGS: 537 16:54:38 -86.228584 2.117597 BFGS: 538 16:54:38 -86.314587 2.107509 BFGS: 539 16:54:38 -86.399523 2.096021 BFGS: 540 16:54:38 -86.483431 2.083307 BFGS: 541 16:54:38 -86.566340 2.069518 BFGS: 542 16:54:38 -86.648276 2.054769 BFGS: 543 16:54:38 -86.729260 2.039167 BFGS: 544 16:54:38 -86.809309 2.022815 BFGS: 545 16:54:38 -86.888438 2.005794 BFGS: 546 16:54:38 -86.966662 1.988169 BFGS: 547 16:54:38 -87.043994 1.970010 BFGS: 548 16:54:38 -87.120444 1.951382 BFGS: 549 16:54:38 -87.196024 1.932331 BFGS: 550 16:54:38 -87.270744 1.912901 BFGS: 551 16:54:38 -87.344614 1.893139 BFGS: 552 16:54:38 -87.417643 1.873089 BFGS: 553 16:54:38 -87.489843 1.852779 BFGS: 554 16:54:38 -87.561221 1.832238 BFGS: 555 16:54:38 -87.631787 1.811502 BFGS: 556 16:54:38 -87.701550 1.790602 BFGS: 557 16:54:38 -87.770520 1.769553 BFGS: 558 16:54:38 -87.838706 1.748377 BFGS: 559 16:54:38 -87.906117 1.727101 BFGS: 560 16:54:38 -87.972762 1.705747 BFGS: 561 16:54:38 -88.038651 1.684325 BFGS: 562 16:54:38 -88.103792 1.662848 BFGS: 563 16:54:38 -88.168194 1.641336 BFGS: 564 16:54:38 -88.231867 1.619805 BFGS: 565 16:54:38 -88.294819 1.598266 BFGS: 566 16:54:38 -88.357059 1.576721 BFGS: 567 16:54:38 -88.418596 1.555185 BFGS: 568 16:54:38 -88.479439 1.533669 BFGS: 569 16:54:38 -88.539596 1.512185 BFGS: 570 16:54:38 -88.599075 1.490730 BFGS: 571 16:54:38 -88.657886 1.469311 BFGS: 572 16:54:38 -88.716036 1.447936 BFGS: 573 16:54:38 -88.773533 1.426613 BFGS: 574 16:54:38 -88.830385 1.405346 BFGS: 575 16:54:38 -88.886601 1.384130 BFGS: 576 16:54:38 -88.942188 1.362968 BFGS: 577 16:54:38 -88.997153 1.341865 BFGS: 578 16:54:38 -89.051505 1.320824 BFGS: 579 16:54:38 -89.105250 1.299847 BFGS: 580 16:54:38 -89.158396 1.278925 BFGS: 581 16:54:38 -89.210951 1.258058 BFGS: 582 16:54:38 -89.262921 1.237246 BFGS: 583 16:54:38 -89.314313 1.216490 BFGS: 584 16:54:38 -89.365136 1.195789 BFGS: 585 16:54:38 -89.415396 1.175136 BFGS: 586 16:54:38 -89.465100 1.154523 BFGS: 587 16:54:38 -89.514255 1.133947 BFGS: 588 16:54:38 -89.562869 1.113406 BFGS: 589 16:54:38 -89.610949 1.092897 BFGS: 590 16:54:38 -89.658502 1.072415 BFGS: 591 16:54:38 -89.705537 1.051949 BFGS: 592 16:54:38 -89.752061 1.102659 BFGS: 593 16:54:38 -89.798082 1.154702 BFGS: 594 16:54:38 -89.843608 1.206537 BFGS: 595 16:54:38 -89.888648 1.258140 BFGS: 596 16:54:38 -89.933187 1.314033 BFGS: 597 16:54:39 -89.974455 1.418952 BFGS: 598 16:54:39 -90.012445 1.519919 BFGS: 599 16:54:39 -90.047506 1.609237 BFGS: 600 16:54:39 -90.079976 1.680378 BFGS: 601 16:54:39 -90.110063 1.726642 BFGS: 602 16:54:39 -90.137228 1.740120 BFGS: 603 16:54:39 -90.162021 1.714446 BFGS: 604 16:54:39 -90.184904 1.641530 BFGS: 605 16:54:39 -90.206216 1.509717 BFGS: 606 16:54:39 -90.226121 1.299669 BFGS: 607 16:54:39 -90.244433 0.972994 BFGS: 608 16:54:39 -90.257456 0.602802 BFGS: 609 16:54:39 -90.263881 0.525207 BFGS: 610 16:54:39 -90.270563 0.587840 BFGS: 611 16:54:39 -90.273907 0.599514 BFGS: 612 16:54:39 -90.277674 0.549474 BFGS: 613 16:54:39 -90.284304 0.412082 BFGS: 614 16:54:39 -90.292725 0.195563 BFGS: 615 16:54:39 -90.298158 0.068697 BFGS: 616 16:54:39 -90.299436 0.027301 BFGS: 617 16:54:39 -90.299542 0.006337 BFGS: 618 16:54:39 -90.299545 0.000494 BFGS: 619 16:54:39 -90.299545 0.000012 BFGS: 620 16:54:39 -90.299545 0.000001 BFGS: 621 16:54:39 -90.299545 0.000000 BFGS: 622 16:54:39 -90.299545 0.000000 BFGS: 623 16:54:39 -90.299545 0.000000 Minimization converged after 623 steps. Maximum force component: 8.401574470850993e-10 eV/Angstrom Maximum stress component: 7.345684615006833e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', '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 = [[1.68701551e-32 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 2.66805171e-32 8.75000000e-01] [2.50000000e-01 4.06167322e-32 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [4.54760703e-32 7.50000000e-01 1.25000000e-01] [1.39362151e-32 2.50000000e-01 6.25000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [7.50000000e-01 5.00000000e-01 8.75000000e-01] [7.50000000e-01 0.00000000e+00 3.75000000e-01] [2.50000000e-01 6.85350052e-32 3.75000000e-01] [2.50000000e-01 5.00000000e-01 8.75000000e-01] [5.00000000e-01 7.50000000e-01 1.25000000e-01] [2.49384902e-32 7.50000000e-01 6.25000000e-01] [7.30364430e-01 4.57946248e-01 7.10843115e-01] [7.69635570e-01 4.20537525e-02 2.10843115e-01] [5.42053752e-01 2.30364430e-01 9.60843115e-01] [9.57946248e-01 2.69635570e-01 4.60843115e-01] [2.69635570e-01 4.20537525e-02 5.39156885e-01] [2.30364430e-01 4.57946248e-01 3.91568855e-02] [4.57946248e-01 2.69635570e-01 2.89156885e-01] [4.20537525e-02 2.30364430e-01 7.89156885e-01] [2.30364430e-01 9.57946248e-01 2.10843115e-01] [2.69635570e-01 5.42053752e-01 7.10843115e-01] [4.20537525e-02 7.30364430e-01 4.60843115e-01] [4.57946248e-01 7.69635570e-01 9.60843115e-01] [7.69635570e-01 5.42053752e-01 3.91568855e-02] [7.30364430e-01 9.57946248e-01 5.39156885e-01] [9.57946248e-01 7.69635570e-01 7.89156885e-01] [5.42053752e-01 7.30364430e-01 2.89156885e-01]] cellpar = Cell([[16.804640256817503, 2.6218490266645967e-16, -7.452681167844077e-34], [-2.6218490266645903e-16, 16.8046402568175, -8.464901813481155e-18], [2.89608607766697e-34, -6.2456976195216495e-18, 5.358688584370782]]) forces = [[-7.31788847e-64 1.57817542e-47 -1.35404420e-29] [ 1.24279910e-30 1.03566592e-30 -5.21689852e-49] [ 4.97119640e-30 9.94239279e-30 4.22725993e-30] [-2.06827420e-46 1.32565237e-29 1.05681498e-29] [ 3.31413093e-30 6.62826186e-30 -8.45451985e-30] [ 2.28460908e-64 -4.92698668e-48 4.22725993e-30] [ 3.31413093e-30 4.18528816e-47 8.45451985e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.32565237e-29 -1.87119473e-46 -1.69090397e-29] [-1.32565237e-29 6.62826186e-30 -4.22725993e-30] [ 6.62826186e-30 -1.32565237e-29 1.69090397e-29] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.13843634e-64 1.97079467e-47 -1.69090397e-29] [-1.32565237e-29 -1.32565237e-29 -3.38180794e-29] [-1.32565237e-29 -1.96973446e-46 -8.45451985e-30] [-2.06827420e-46 1.32565237e-29 -6.67763011e-48] [-2.63282706e-10 -5.63877611e-10 -8.40157447e-10] [ 2.63282706e-10 5.63877611e-10 -8.40157447e-10] [ 5.63877611e-10 -2.63282706e-10 -8.40157447e-10] [-5.63877611e-10 2.63282706e-10 -8.40157447e-10] [ 2.63282706e-10 5.63877611e-10 8.40157447e-10] [-2.63282706e-10 -5.63877611e-10 8.40157447e-10] [-5.63877611e-10 2.63282706e-10 8.40157447e-10] [ 5.63877611e-10 -2.63282706e-10 8.40157447e-10] [-2.63282706e-10 -5.63877611e-10 -8.40157447e-10] [ 2.63282706e-10 5.63877611e-10 -8.40157447e-10] [ 5.63877611e-10 -2.63282706e-10 -8.40157447e-10] [-5.63877611e-10 2.63282706e-10 -8.40157447e-10] [ 2.63282706e-10 5.63877611e-10 8.40157447e-10] [-2.63282706e-10 -5.63877611e-10 8.40157447e-10] [-5.63877611e-10 2.63282706e-10 8.40157447e-10] [ 5.63877611e-10 -2.63282706e-10 8.40157447e-10]] stress = [-2.56590935e-12 -2.56590935e-12 7.34568462e-12 9.67031916e-31 5.47510827e-34 6.18541900e-46] energy per atom = -2.8218607742500526 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0