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_001 ==== 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 12:42:37 -47.450757 11.438450 BFGS: 1 12:42:38 -53.071062 7.897044 BFGS: 2 12:42:38 -54.456204 6.841180 BFGS: 3 12:42:38 -55.497786 5.788248 BFGS: 4 12:42:38 -56.479477 4.692338 BFGS: 5 12:42:39 -57.400223 3.505697 BFGS: 6 12:42:39 -58.184291 2.254230 BFGS: 7 12:42:39 -58.743481 1.455004 BFGS: 8 12:42:40 -58.879859 1.105352 BFGS: 9 12:42:40 -58.952006 0.975206 BFGS: 10 12:42:40 -58.679083 6.362620 BFGS: 11 12:42:41 -59.026637 0.932991 BFGS: 12 12:42:41 -59.069508 0.763883 BFGS: 13 12:42:41 -59.135281 1.631585 BFGS: 14 12:42:41 -59.202344 2.211757 BFGS: 15 12:42:42 -59.272332 2.591682 BFGS: 16 12:42:42 -59.344379 2.879538 BFGS: 17 12:42:42 -59.417810 3.117401 BFGS: 18 12:42:43 -59.492063 3.327216 BFGS: 19 12:42:43 -59.566069 3.531528 BFGS: 20 12:42:43 -59.639938 3.728523 BFGS: 21 12:42:44 -59.713718 3.917883 BFGS: 22 12:42:44 -59.787449 4.099519 BFGS: 23 12:42:44 -59.861164 4.273432 BFGS: 24 12:42:44 -59.934900 4.439667 BFGS: 25 12:42:45 -60.008688 4.598296 BFGS: 26 12:42:45 -60.082545 4.760508 BFGS: 27 12:42:45 -60.156315 4.908452 BFGS: 28 12:42:45 -60.230258 5.050947 BFGS: 29 12:42:46 -60.304329 5.182539 BFGS: 30 12:42:46 -60.378646 5.302329 BFGS: 31 12:42:46 -60.453287 5.417458 BFGS: 32 12:42:46 -60.528181 5.525887 BFGS: 33 12:42:47 -60.603369 5.627661 BFGS: 34 12:42:47 -60.678874 5.722912 BFGS: 35 12:42:47 -60.754722 5.811793 BFGS: 36 12:42:47 -60.830937 5.894463 BFGS: 37 12:42:48 -60.907541 5.971083 BFGS: 38 12:42:48 -60.984556 6.041815 BFGS: 39 12:42:48 -61.062001 6.106823 BFGS: 40 12:42:48 -61.139897 6.166283 BFGS: 41 12:42:49 -61.218263 6.220406 BFGS: 42 12:42:49 -61.297162 6.269846 BFGS: 43 12:42:49 -61.376785 6.315412 BFGS: 44 12:42:49 -61.457508 6.357701 BFGS: 45 12:42:49 -61.539919 6.397205 BFGS: 46 12:42:50 -61.624816 6.434241 BFGS: 47 12:42:50 -61.713174 6.468801 BFGS: 48 12:42:50 -61.806039 6.500279 BFGS: 49 12:42:50 -61.904302 6.527047 BFGS: 50 12:42:51 -62.008273 6.546008 BFGS: 51 12:42:51 -62.117097 6.552581 BFGS: 52 12:42:51 -62.228355 6.542135 BFGS: 53 12:42:51 -62.337468 6.507421 BFGS: 54 12:42:52 -62.440495 6.446938 BFGS: 55 12:42:52 -62.536793 6.414206 BFGS: 56 12:42:52 -62.630153 6.414552 BFGS: 57 12:42:52 -62.721111 6.411349 BFGS: 58 12:42:53 -62.811299 6.404498 BFGS: 59 12:42:53 -62.901265 6.394729 BFGS: 60 12:42:53 -62.991200 6.382563 BFGS: 61 12:42:53 -63.081137 6.368300 BFGS: 62 12:42:54 -63.171074 6.352125 BFGS: 63 12:42:54 -63.261008 6.334221 BFGS: 64 12:42:54 -63.350937 6.314701 BFGS: 65 12:42:54 -63.440856 6.293649 BFGS: 66 12:42:54 -63.530760 6.271135 BFGS: 67 12:42:55 -63.620641 6.247223 BFGS: 68 12:42:55 -63.710492 6.221971 BFGS: 69 12:42:55 -63.800304 6.195433 BFGS: 70 12:42:55 -63.890068 6.167662 BFGS: 71 12:42:56 -63.979772 6.138711 BFGS: 72 12:42:56 -64.069405 6.108627 BFGS: 73 12:42:56 -64.158952 6.077458 BFGS: 74 12:42:56 -64.248401 6.045252 BFGS: 75 12:42:57 -64.337736 6.012052 BFGS: 76 12:42:57 -64.426939 5.977903 BFGS: 77 12:42:57 -64.515995 5.942847 BFGS: 78 12:42:57 -64.604884 5.906925 BFGS: 79 12:42:58 -64.693586 5.870180 BFGS: 80 12:42:58 -64.782083 5.832653 BFGS: 81 12:42:58 -64.870351 5.794386 BFGS: 82 12:42:58 -64.958370 5.755421 BFGS: 83 12:42:59 -65.046116 5.715798 BFGS: 84 12:42:59 -65.133566 5.675559 BFGS: 85 12:42:59 -65.220696 5.634743 BFGS: 86 12:42:59 -65.307481 5.593391 BFGS: 87 12:43:00 -65.393895 5.551546 BFGS: 88 12:43:00 -65.479914 5.509250 BFGS: 89 12:43:00 -65.565604 5.466541 BFGS: 90 12:43:00 -65.651530 5.423440 BFGS: 91 12:43:00 -65.738983 5.379949 BFGS: 92 12:43:01 -65.829957 5.336005 BFGS: 93 12:43:01 -65.927132 5.289432 BFGS: 94 12:43:01 -66.034095 5.235710 BFGS: 95 12:43:01 -66.155195 5.170415 BFGS: 96 12:43:02 -66.295090 5.089391 BFGS: 97 12:43:02 -66.458065 4.989132 BFGS: 98 12:43:02 -66.647016 4.867701 BFGS: 99 12:43:02 -66.861905 4.726512 BFGS: 100 12:43:02 -67.097399 4.573296 BFGS: 101 12:43:03 -67.339291 4.426581 BFGS: 102 12:43:03 -67.559271 4.322345 BFGS: 103 12:43:03 -67.731683 4.327140 BFGS: 104 12:43:03 -67.879229 4.547574 BFGS: 105 12:43:03 -67.972052 4.845388 BFGS: 106 12:43:04 -68.047963 4.802436 BFGS: 107 12:43:04 -68.120885 4.768455 BFGS: 108 12:43:04 -68.193081 4.737137 BFGS: 109 12:43:04 -68.265183 4.707782 BFGS: 110 12:43:04 -68.337657 4.680794 BFGS: 111 12:43:04 -68.411224 4.656440 BFGS: 112 12:43:05 -68.486710 4.634973 BFGS: 113 12:43:05 -68.564968 4.616338 BFGS: 114 12:43:05 -68.646732 4.599823 BFGS: 115 12:43:05 -68.732374 4.583553 BFGS: 116 12:43:05 -68.821504 4.563772 BFGS: 117 12:43:06 -68.912394 4.534037 BFGS: 118 12:43:06 -69.001151 4.484791 BFGS: 119 12:43:06 -69.081535 4.402893 BFGS: 120 12:43:06 -69.149705 4.336703 BFGS: 121 12:43:06 -69.216505 4.293432 BFGS: 122 12:43:06 -69.282103 4.252208 BFGS: 123 12:43:07 -69.346717 4.212322 BFGS: 124 12:43:07 -69.410472 4.173348 BFGS: 125 12:43:07 -69.473452 4.135011 BFGS: 126 12:43:07 -69.535713 4.097123 BFGS: 127 12:43:07 -69.597298 4.059549 BFGS: 128 12:43:08 -69.658239 4.022192 BFGS: 129 12:43:08 -69.718566 3.984975 BFGS: 130 12:43:08 -69.778301 3.947841 BFGS: 131 12:43:08 -69.837468 3.910742 BFGS: 132 12:43:08 -69.896090 3.873641 BFGS: 133 12:43:09 -69.954186 3.836506 BFGS: 134 12:43:09 -70.011778 3.799310 BFGS: 135 12:43:09 -70.068887 3.762031 BFGS: 136 12:43:09 -70.125535 3.724649 BFGS: 137 12:43:09 -70.181743 3.687145 BFGS: 138 12:43:09 -70.237534 3.649504 BFGS: 139 12:43:10 -70.292930 3.611711 BFGS: 140 12:43:10 -70.347954 3.573750 BFGS: 141 12:43:10 -70.402630 3.535610 BFGS: 142 12:43:10 -70.456982 3.497277 BFGS: 143 12:43:10 -70.511032 3.458739 BFGS: 144 12:43:11 -70.564807 3.419985 BFGS: 145 12:43:11 -70.618328 3.381004 BFGS: 146 12:43:11 -70.671622 3.341787 BFGS: 147 12:43:11 -70.724712 3.302323 BFGS: 148 12:43:11 -70.777622 3.262605 BFGS: 149 12:43:11 -70.830375 3.222624 BFGS: 150 12:43:12 -70.882994 3.182375 BFGS: 151 12:43:12 -70.935502 3.141851 BFGS: 152 12:43:12 -70.987921 3.101049 BFGS: 153 12:43:12 -71.040271 3.059967 BFGS: 154 12:43:12 -71.092572 3.018603 BFGS: 155 12:43:13 -71.144843 2.976958 BFGS: 156 12:43:13 -71.197101 2.958173 BFGS: 157 12:43:13 -71.249362 2.941814 BFGS: 158 12:43:13 -71.301642 2.924421 BFGS: 159 12:43:13 -71.353951 2.906012 BFGS: 160 12:43:14 -71.406297 2.886369 BFGS: 161 12:43:14 -71.458423 2.864730 BFGS: 162 12:43:14 -71.510161 2.842637 BFGS: 163 12:43:14 -71.561535 2.820033 BFGS: 164 12:43:14 -71.612559 2.796877 BFGS: 165 12:43:14 -71.663247 2.773145 BFGS: 166 12:43:15 -71.713608 2.748821 BFGS: 167 12:43:15 -71.763648 2.723899 BFGS: 168 12:43:15 -71.813372 2.698376 BFGS: 169 12:43:15 -71.862783 2.672257 BFGS: 170 12:43:15 -71.911881 2.645545 BFGS: 171 12:43:16 -71.960666 2.618251 BFGS: 172 12:43:16 -72.009136 2.590382 BFGS: 173 12:43:16 -72.057288 2.561951 BFGS: 174 12:43:16 -72.105118 2.532967 BFGS: 175 12:43:16 -72.152620 2.503442 BFGS: 176 12:43:16 -72.199787 2.473393 BFGS: 177 12:43:17 -72.246662 2.443686 BFGS: 178 12:43:17 -72.293625 2.415886 BFGS: 179 12:43:17 -72.341567 2.388992 BFGS: 180 12:43:17 -72.391792 2.359837 BFGS: 181 12:43:17 -72.445952 2.323702 BFGS: 182 12:43:18 -72.506106 2.274188 BFGS: 183 12:43:18 -72.574726 2.202840 BFGS: 184 12:43:18 -72.654364 2.099127 BFGS: 185 12:43:18 -72.746315 1.952323 BFGS: 186 12:43:18 -72.847427 1.758276 BFGS: 187 12:43:19 -72.946247 1.532167 BFGS: 188 12:43:19 -73.001905 1.962517 BFGS: 189 12:43:19 -73.010859 2.095786 BFGS: 190 12:43:19 -73.038782 2.366792 BFGS: 191 12:43:19 -73.056175 2.591424 BFGS: 192 12:43:19 -73.072773 2.763501 BFGS: 193 12:43:20 -73.091766 2.893397 BFGS: 194 12:43:20 -73.113071 2.994489 BFGS: 195 12:43:20 -73.136181 3.075414 BFGS: 196 12:43:20 -73.160665 3.141439 BFGS: 197 12:43:20 -73.186200 3.195945 BFGS: 198 12:43:21 -73.212533 3.241256 BFGS: 199 12:43:21 -73.239465 3.279078 BFGS: 200 12:43:21 -73.266828 3.310736 BFGS: 201 12:43:21 -73.294481 3.337294 BFGS: 202 12:43:21 -73.322303 3.359635 BFGS: 203 12:43:21 -73.350191 3.378497 BFGS: 204 12:43:22 -73.378058 3.394502 BFGS: 205 12:43:22 -73.405831 3.408171 BFGS: 206 12:43:22 -73.433451 3.419943 BFGS: 207 12:43:22 -73.460870 3.430182 BFGS: 208 12:43:22 -73.488051 3.439189 BFGS: 209 12:43:23 -73.514965 3.447212 BFGS: 210 12:43:23 -73.541592 3.454453 BFGS: 211 12:43:23 -73.567919 3.461079 BFGS: 212 12:43:23 -73.593935 3.467222 BFGS: 213 12:43:23 -73.619638 3.472988 BFGS: 214 12:43:23 -73.645027 3.478462 BFGS: 215 12:43:24 -73.670105 3.483709 BFGS: 216 12:43:24 -73.694878 3.488780 BFGS: 217 12:43:24 -73.719354 3.493715 BFGS: 218 12:43:24 -73.743543 3.498540 BFGS: 219 12:43:24 -73.767455 3.503279 BFGS: 220 12:43:25 -73.791063 3.533484 BFGS: 221 12:43:25 -73.814449 3.575206 BFGS: 222 12:43:25 -73.837692 3.615708 BFGS: 223 12:43:25 -73.860779 3.654967 BFGS: 224 12:43:25 -73.883699 3.693049 BFGS: 225 12:43:26 -73.906450 3.730021 BFGS: 226 12:43:26 -73.929033 3.765939 BFGS: 227 12:43:26 -73.951457 3.800834 BFGS: 228 12:43:26 -73.973733 3.834720 BFGS: 229 12:43:26 -73.995874 3.867599 BFGS: 230 12:43:26 -74.017899 3.899459 BFGS: 231 12:43:27 -74.039824 3.930281 BFGS: 232 12:43:27 -74.061670 3.960042 BFGS: 233 12:43:27 -74.083455 3.988719 BFGS: 234 12:43:27 -74.105201 4.016285 BFGS: 235 12:43:27 -74.126925 4.042716 BFGS: 236 12:43:28 -74.148648 4.067991 BFGS: 237 12:43:28 -74.170387 4.092089 BFGS: 238 12:43:28 -74.192161 4.114995 BFGS: 239 12:43:28 -74.213985 4.136695 BFGS: 240 12:43:28 -74.235875 4.157181 BFGS: 241 12:43:28 -74.257845 4.176445 BFGS: 242 12:43:29 -74.279909 4.194485 BFGS: 243 12:43:29 -74.302079 4.211300 BFGS: 244 12:43:29 -74.324366 4.226892 BFGS: 245 12:43:29 -74.346780 4.241268 BFGS: 246 12:43:29 -74.369329 4.254327 BFGS: 247 12:43:30 -74.392021 4.266078 BFGS: 248 12:43:30 -74.414864 4.276704 BFGS: 249 12:43:30 -74.437864 4.286187 BFGS: 250 12:43:30 -74.461028 4.294524 BFGS: 251 12:43:30 -74.484362 4.301722 BFGS: 252 12:43:30 -74.507867 4.307792 BFGS: 253 12:43:31 -74.531548 4.312749 BFGS: 254 12:43:31 -74.555406 4.316612 BFGS: 255 12:43:31 -74.579443 4.319399 BFGS: 256 12:43:31 -74.603660 4.321130 BFGS: 257 12:43:31 -74.628055 4.321827 BFGS: 258 12:43:32 -74.652630 4.321512 BFGS: 259 12:43:32 -74.677383 4.320206 BFGS: 260 12:43:32 -74.702313 4.317932 BFGS: 261 12:43:32 -74.727417 4.314714 BFGS: 262 12:43:32 -74.752695 4.310574 BFGS: 263 12:43:32 -74.778142 4.305536 BFGS: 264 12:43:33 -74.803756 4.299624 BFGS: 265 12:43:33 -74.829535 4.292860 BFGS: 266 12:43:33 -74.855474 4.285269 BFGS: 267 12:43:33 -74.881570 4.276873 BFGS: 268 12:43:33 -74.907819 4.267697 BFGS: 269 12:43:33 -74.934217 4.257764 BFGS: 270 12:43:34 -74.960760 4.247096 BFGS: 271 12:43:34 -74.987442 4.235717 BFGS: 272 12:43:34 -75.014261 4.223650 BFGS: 273 12:43:34 -75.041210 4.210918 BFGS: 274 12:43:34 -75.068285 4.197544 BFGS: 275 12:43:34 -75.095482 4.183550 BFGS: 276 12:43:35 -75.122795 4.168957 BFGS: 277 12:43:35 -75.150219 4.153789 BFGS: 278 12:43:35 -75.177748 4.138068 BFGS: 279 12:43:35 -75.205379 4.121815 BFGS: 280 12:43:35 -75.233105 4.105051 BFGS: 281 12:43:36 -75.260922 4.087798 BFGS: 282 12:43:36 -75.288823 4.070077 BFGS: 283 12:43:36 -75.316805 4.051909 BFGS: 284 12:43:36 -75.344861 4.033315 BFGS: 285 12:43:36 -75.372986 4.014315 BFGS: 286 12:43:36 -75.401176 3.994929 BFGS: 287 12:43:37 -75.429424 3.975178 BFGS: 288 12:43:37 -75.457726 3.955081 BFGS: 289 12:43:37 -75.486077 3.934657 BFGS: 290 12:43:37 -75.514471 3.913927 BFGS: 291 12:43:37 -75.542903 3.892908 BFGS: 292 12:43:38 -75.571369 3.871621 BFGS: 293 12:43:38 -75.599864 3.850082 BFGS: 294 12:43:38 -75.628382 3.828311 BFGS: 295 12:43:38 -75.656919 3.806326 BFGS: 296 12:43:38 -75.685471 3.784144 BFGS: 297 12:43:38 -75.714033 3.761782 BFGS: 298 12:43:39 -75.742599 3.739258 BFGS: 299 12:43:39 -75.771167 3.716588 BFGS: 300 12:43:39 -75.799731 3.693789 BFGS: 301 12:43:39 -75.828288 3.670877 BFGS: 302 12:43:39 -75.856833 3.647867 BFGS: 303 12:43:39 -75.885363 3.624776 BFGS: 304 12:43:40 -75.913873 3.601618 BFGS: 305 12:43:40 -75.942360 3.578408 BFGS: 306 12:43:40 -75.970820 3.555159 BFGS: 307 12:43:40 -75.999250 3.531887 BFGS: 308 12:43:40 -76.027646 3.508604 BFGS: 309 12:43:41 -76.056006 3.485324 BFGS: 310 12:43:41 -76.084325 3.462058 BFGS: 311 12:43:41 -76.112601 3.438820 BFGS: 312 12:43:41 -76.140832 3.415621 BFGS: 313 12:43:41 -76.169014 3.392473 BFGS: 314 12:43:41 -76.197145 3.373780 BFGS: 315 12:43:42 -76.225377 3.362661 BFGS: 316 12:43:42 -76.253950 3.352318 BFGS: 317 12:43:42 -76.282891 3.342856 BFGS: 318 12:43:42 -76.312221 3.334344 BFGS: 319 12:43:42 -76.341950 3.326803 BFGS: 320 12:43:42 -76.372068 3.320189 BFGS: 321 12:43:43 -76.402546 3.314394 BFGS: 322 12:43:43 -76.433336 3.309248 BFGS: 323 12:43:43 -76.464376 3.304548 BFGS: 324 12:43:43 -76.495609 3.300082 BFGS: 325 12:43:43 -76.526990 3.295657 BFGS: 326 12:43:43 -76.558494 3.291096 BFGS: 327 12:43:44 -76.590108 3.286225 BFGS: 328 12:43:44 -76.621822 3.280863 BFGS: 329 12:43:44 -76.653631 3.274820 BFGS: 330 12:43:44 -76.685530 3.267894 BFGS: 331 12:43:44 -76.717515 3.259870 BFGS: 332 12:43:45 -76.749581 3.250523 BFGS: 333 12:43:45 -76.781720 3.239618 BFGS: 334 12:43:45 -76.813924 3.226915 BFGS: 335 12:43:45 -76.846184 3.212172 BFGS: 336 12:43:45 -76.878487 3.195146 BFGS: 337 12:43:45 -76.910829 3.175598 BFGS: 338 12:43:46 -76.943139 3.153425 BFGS: 339 12:43:46 -76.975217 3.128822 BFGS: 340 12:43:46 -77.006953 3.102006 BFGS: 341 12:43:46 -77.039277 3.071546 BFGS: 342 12:43:46 -77.073193 3.035741 BFGS: 343 12:43:46 -77.109592 2.992918 BFGS: 344 12:43:47 -77.149131 2.941668 BFGS: 345 12:43:47 -77.192229 2.881013 BFGS: 346 12:43:47 -77.239110 2.810482 BFGS: 347 12:43:47 -77.289850 2.730198 BFGS: 348 12:43:47 -77.344392 2.640999 BFGS: 349 12:43:48 -77.402532 2.564728 BFGS: 350 12:43:48 -77.463880 2.561590 BFGS: 351 12:43:48 -77.528194 2.544320 BFGS: 352 12:43:48 -77.595855 2.522645 BFGS: 353 12:43:48 -77.664841 2.496214 BFGS: 354 12:43:48 -77.732276 2.464532 BFGS: 355 12:43:49 -77.796663 2.421577 BFGS: 356 12:43:49 -77.856287 2.358580 BFGS: 357 12:43:49 -77.909534 2.262453 BFGS: 358 12:43:49 -77.967165 2.178469 BFGS: 359 12:43:49 -78.023330 2.122170 BFGS: 360 12:43:49 -78.077753 2.099128 BFGS: 361 12:43:50 -78.130733 2.077258 BFGS: 362 12:43:50 -78.182472 2.056011 BFGS: 363 12:43:50 -78.233112 2.035052 BFGS: 364 12:43:50 -78.282757 2.014178 BFGS: 365 12:43:50 -78.331488 1.993272 BFGS: 366 12:43:50 -78.379366 1.972278 BFGS: 367 12:43:51 -78.426441 1.951179 BFGS: 368 12:43:51 -78.472756 1.929992 BFGS: 369 12:43:51 -78.518345 1.908753 BFGS: 370 12:43:51 -78.563238 1.887517 BFGS: 371 12:43:51 -78.607463 1.866359 BFGS: 372 12:43:52 -78.651040 1.845369 BFGS: 373 12:43:52 -78.693989 1.824653 BFGS: 374 12:43:52 -78.736323 1.804327 BFGS: 375 12:43:52 -78.778052 1.784522 BFGS: 376 12:43:52 -78.819180 1.765378 BFGS: 377 12:43:52 -78.859705 1.747041 BFGS: 378 12:43:53 -78.899618 1.729659 BFGS: 379 12:43:53 -78.938904 1.713385 BFGS: 380 12:43:53 -78.977537 1.698363 BFGS: 381 12:43:53 -79.015487 1.684722 BFGS: 382 12:43:53 -79.052714 1.672568 BFGS: 383 12:43:53 -79.089243 1.656668 BFGS: 384 12:43:54 -79.125304 1.636062 BFGS: 385 12:43:54 -79.160826 1.615444 BFGS: 386 12:43:54 -79.195818 1.594821 BFGS: 387 12:43:54 -79.230292 1.574203 BFGS: 388 12:43:54 -79.264257 1.553598 BFGS: 389 12:43:54 -79.297721 1.533017 BFGS: 390 12:43:55 -79.330693 1.512466 BFGS: 391 12:43:55 -79.363183 1.491952 BFGS: 392 12:43:55 -79.395199 1.471483 BFGS: 393 12:43:55 -79.426749 1.451063 BFGS: 394 12:43:55 -79.457840 1.430692 BFGS: 395 12:43:56 -79.488482 1.410374 BFGS: 396 12:43:56 -79.518681 1.390114 BFGS: 397 12:43:56 -79.548444 1.369914 BFGS: 398 12:43:56 -79.577780 1.349778 BFGS: 399 12:43:56 -79.606696 1.329708 BFGS: 400 12:43:56 -79.635198 1.309706 BFGS: 401 12:43:57 -79.663294 1.289775 BFGS: 402 12:43:57 -79.690990 1.269911 BFGS: 403 12:43:57 -79.718294 1.250116 BFGS: 404 12:43:57 -79.745211 1.230390 BFGS: 405 12:43:57 -79.771748 1.210734 BFGS: 406 12:43:57 -79.797913 1.191151 BFGS: 407 12:43:58 -79.823710 1.171640 BFGS: 408 12:43:58 -79.849146 1.152203 BFGS: 409 12:43:58 -79.874228 1.132840 BFGS: 410 12:43:58 -79.898961 1.113549 BFGS: 411 12:43:58 -79.923352 1.094328 BFGS: 412 12:43:58 -79.947405 1.075177 BFGS: 413 12:43:59 -79.971127 1.056099 BFGS: 414 12:43:59 -79.994524 1.037092 BFGS: 415 12:43:59 -80.017601 1.018158 BFGS: 416 12:43:59 -80.040364 0.999264 BFGS: 417 12:43:59 -80.062897 0.979402 BFGS: 418 12:44:00 -80.085579 0.956768 BFGS: 419 12:44:00 -80.109420 0.930304 BFGS: 420 12:44:00 -80.136032 0.901340 BFGS: 421 12:44:00 -80.167473 0.876329 BFGS: 422 12:44:00 -80.206169 0.870044 BFGS: 423 12:44:00 -80.254846 0.906269 BFGS: 424 12:44:01 -80.316437 1.010087 BFGS: 425 12:44:01 -80.393901 1.193148 BFGS: 426 12:44:01 -80.489902 1.446063 BFGS: 427 12:44:01 -80.606264 1.741313 BFGS: 428 12:44:01 -80.743153 2.035486 BFGS: 429 12:44:01 -80.897908 2.266323 BFGS: 430 12:44:02 -81.063492 2.347364 BFGS: 431 12:44:02 -81.226650 2.164632 BFGS: 432 12:44:02 -81.367493 1.582967 BFGS: 433 12:44:02 -81.457111 1.058478 BFGS: 434 12:44:02 -81.480967 1.099346 BFGS: 435 12:44:02 -81.506108 1.152418 BFGS: 436 12:44:03 -81.541005 1.225644 BFGS: 437 12:44:03 -81.574582 1.296251 BFGS: 438 12:44:03 -81.607018 1.364614 BFGS: 439 12:44:03 -81.638445 1.431015 BFGS: 440 12:44:03 -81.668964 1.495672 BFGS: 441 12:44:04 -81.698655 1.558751 BFGS: 442 12:44:04 -81.727582 1.620380 BFGS: 443 12:44:04 -81.755799 1.680662 BFGS: 444 12:44:04 -81.783353 1.739677 BFGS: 445 12:44:04 -81.810282 1.797478 BFGS: 446 12:44:04 -81.836626 1.854107 BFGS: 447 12:44:05 -81.862418 1.909590 BFGS: 448 12:44:05 -81.887692 1.963943 BFGS: 449 12:44:05 -81.912482 2.017175 BFGS: 450 12:44:05 -81.936821 2.069286 BFGS: 451 12:44:05 -81.960743 2.120276 BFGS: 452 12:44:05 -81.984283 2.170136 BFGS: 453 12:44:06 -82.007477 2.218853 BFGS: 454 12:44:06 -82.030361 2.266408 BFGS: 455 12:44:06 -82.052974 2.312782 BFGS: 456 12:44:06 -82.075355 2.357952 BFGS: 457 12:44:06 -82.097544 2.401896 BFGS: 458 12:44:07 -82.119582 2.444594 BFGS: 459 12:44:07 -82.141512 2.486024 BFGS: 460 12:44:07 -82.163376 2.526160 BFGS: 461 12:44:07 -82.185217 2.564979 BFGS: 462 12:44:07 -82.207078 2.602458 BFGS: 463 12:44:07 -82.229000 2.638576 BFGS: 464 12:44:08 -82.251026 2.673315 BFGS: 465 12:44:08 -82.273197 2.706663 BFGS: 466 12:44:08 -82.295553 2.738604 BFGS: 467 12:44:08 -82.318131 2.769126 BFGS: 468 12:44:08 -82.340969 2.798220 BFGS: 469 12:44:09 -82.364100 2.825879 BFGS: 470 12:44:09 -82.387558 2.852101 BFGS: 471 12:44:09 -82.411373 2.876892 BFGS: 472 12:44:09 -82.435572 2.900256 BFGS: 473 12:44:09 -82.460181 2.922203 BFGS: 474 12:44:09 -82.485221 2.942742 BFGS: 475 12:44:09 -82.510713 2.961890 BFGS: 476 12:44:10 -82.536674 2.979666 BFGS: 477 12:44:10 -82.563117 2.996093 BFGS: 478 12:44:10 -82.590056 3.011203 BFGS: 479 12:44:10 -82.617499 3.025027 BFGS: 480 12:44:10 -82.645452 3.037599 BFGS: 481 12:44:10 -82.673922 3.048955 BFGS: 482 12:44:10 -82.702908 3.059138 BFGS: 483 12:44:11 -82.732414 3.068190 BFGS: 484 12:44:11 -82.762435 3.076159 BFGS: 485 12:44:11 -82.792971 3.083098 BFGS: 486 12:44:11 -82.824016 3.089059 BFGS: 487 12:44:11 -82.855565 3.094095 BFGS: 488 12:44:11 -82.887612 3.098260 BFGS: 489 12:44:12 -82.920150 3.101610 BFGS: 490 12:44:12 -82.953172 3.104200 BFGS: 491 12:44:12 -82.986670 3.106086 BFGS: 492 12:44:12 -83.020637 3.107322 BFGS: 493 12:44:12 -83.055067 3.107962 BFGS: 494 12:44:12 -83.089951 3.108060 BFGS: 495 12:44:13 -83.125284 3.107666 BFGS: 496 12:44:13 -83.161061 3.106825 BFGS: 497 12:44:13 -83.197277 3.105585 BFGS: 498 12:44:13 -83.233928 3.103985 BFGS: 499 12:44:13 -83.271010 3.102067 BFGS: 500 12:44:13 -83.308523 3.099865 BFGS: 501 12:44:14 -83.346464 3.097413 BFGS: 502 12:44:14 -83.384834 3.094739 BFGS: 503 12:44:14 -83.423631 3.091871 BFGS: 504 12:44:14 -83.462860 3.088828 BFGS: 505 12:44:14 -83.502524 3.085632 BFGS: 506 12:44:15 -83.542619 3.082322 BFGS: 507 12:44:15 -83.583128 3.078968 BFGS: 508 12:44:15 -83.624023 3.075657 BFGS: 509 12:44:15 -83.665268 3.072496 BFGS: 510 12:44:15 -83.706817 3.069608 BFGS: 511 12:44:15 -83.748619 3.067127 BFGS: 512 12:44:16 -83.790615 3.065198 BFGS: 513 12:44:16 -83.833103 3.063413 BFGS: 514 12:44:16 -83.876971 3.060501 BFGS: 515 12:44:16 -83.923107 3.055306 BFGS: 516 12:44:16 -83.972394 3.046789 BFGS: 517 12:44:16 -84.025713 3.034031 BFGS: 518 12:44:17 -84.083960 3.016212 BFGS: 519 12:44:17 -84.148076 2.992580 BFGS: 520 12:44:17 -84.219098 2.962399 BFGS: 521 12:44:17 -84.298211 2.924921 BFGS: 522 12:44:17 -84.386804 2.879362 BFGS: 523 12:44:18 -84.486513 2.824926 BFGS: 524 12:44:18 -84.599201 2.760874 BFGS: 525 12:44:18 -84.726809 2.882400 BFGS: 526 12:44:18 -84.870853 3.048700 BFGS: 527 12:44:18 -85.031253 3.184717 BFGS: 528 12:44:18 -85.204162 3.241499 BFGS: 529 12:44:18 -85.379318 3.156487 BFGS: 530 12:44:19 -85.542738 2.883070 BFGS: 531 12:44:19 -85.682821 2.451322 BFGS: 532 12:44:19 -85.790489 2.152863 BFGS: 533 12:44:19 -85.872731 2.222576 BFGS: 534 12:44:19 -85.963634 2.137432 BFGS: 535 12:44:19 -86.053178 2.132753 BFGS: 536 12:44:20 -86.141468 2.126093 BFGS: 537 12:44:20 -86.228584 2.117597 BFGS: 538 12:44:20 -86.314586 2.107510 BFGS: 539 12:44:20 -86.399522 2.096021 BFGS: 540 12:44:20 -86.483430 2.083307 BFGS: 541 12:44:21 -86.566340 2.069519 BFGS: 542 12:44:21 -86.648276 2.054769 BFGS: 543 12:44:21 -86.729259 2.039168 BFGS: 544 12:44:21 -86.809308 2.022815 BFGS: 545 12:44:21 -86.888438 2.005795 BFGS: 546 12:44:21 -86.966662 1.988170 BFGS: 547 12:44:22 -87.043993 1.970011 BFGS: 548 12:44:22 -87.120444 1.951383 BFGS: 549 12:44:22 -87.196024 1.932333 BFGS: 550 12:44:22 -87.270744 1.912902 BFGS: 551 12:44:22 -87.344613 1.893140 BFGS: 552 12:44:23 -87.417643 1.873091 BFGS: 553 12:44:23 -87.489842 1.852780 BFGS: 554 12:44:23 -87.561220 1.832239 BFGS: 555 12:44:23 -87.631787 1.811503 BFGS: 556 12:44:23 -87.701550 1.790604 BFGS: 557 12:44:23 -87.770520 1.769555 BFGS: 558 12:44:24 -87.838706 1.748379 BFGS: 559 12:44:24 -87.906117 1.727103 BFGS: 560 12:44:24 -87.972762 1.705749 BFGS: 561 12:44:24 -88.038651 1.684327 BFGS: 562 12:44:24 -88.103792 1.662851 BFGS: 563 12:44:24 -88.168194 1.641338 BFGS: 564 12:44:25 -88.231867 1.619808 BFGS: 565 12:44:25 -88.294819 1.598269 BFGS: 566 12:44:25 -88.357059 1.576724 BFGS: 567 12:44:25 -88.418597 1.555187 BFGS: 568 12:44:25 -88.479439 1.533671 BFGS: 569 12:44:26 -88.539596 1.512187 BFGS: 570 12:44:26 -88.599076 1.490733 BFGS: 571 12:44:26 -88.657887 1.469314 BFGS: 572 12:44:26 -88.716036 1.447939 BFGS: 573 12:44:26 -88.773533 1.426616 BFGS: 574 12:44:26 -88.830386 1.405349 BFGS: 575 12:44:27 -88.886602 1.384134 BFGS: 576 12:44:27 -88.942189 1.362972 BFGS: 577 12:44:27 -88.997154 1.341868 BFGS: 578 12:44:27 -89.051505 1.320827 BFGS: 579 12:44:27 -89.105251 1.299850 BFGS: 580 12:44:27 -89.158397 1.278929 BFGS: 581 12:44:28 -89.210951 1.258061 BFGS: 582 12:44:28 -89.262921 1.237249 BFGS: 583 12:44:28 -89.314314 1.216493 BFGS: 584 12:44:28 -89.365137 1.195792 BFGS: 585 12:44:28 -89.415396 1.175140 BFGS: 586 12:44:29 -89.465100 1.154527 BFGS: 587 12:44:29 -89.514256 1.133951 BFGS: 588 12:44:29 -89.562870 1.113410 BFGS: 589 12:44:29 -89.610950 1.092901 BFGS: 590 12:44:29 -89.658503 1.072419 BFGS: 591 12:44:29 -89.705538 1.051953 BFGS: 592 12:44:30 -89.752062 1.102659 BFGS: 593 12:44:30 -89.798083 1.154702 BFGS: 594 12:44:30 -89.843609 1.206537 BFGS: 595 12:44:30 -89.888649 1.258140 BFGS: 596 12:44:30 -89.933188 1.314034 BFGS: 597 12:44:31 -89.974456 1.418954 BFGS: 598 12:44:31 -90.012446 1.519921 BFGS: 599 12:44:31 -90.047507 1.609239 BFGS: 600 12:44:31 -90.079976 1.680380 BFGS: 601 12:44:31 -90.110064 1.726644 BFGS: 602 12:44:31 -90.137229 1.740121 BFGS: 603 12:44:32 -90.162022 1.714446 BFGS: 604 12:44:32 -90.184905 1.641529 BFGS: 605 12:44:32 -90.206217 1.509716 BFGS: 606 12:44:32 -90.226121 1.299665 BFGS: 607 12:44:32 -90.244434 0.972988 BFGS: 608 12:44:32 -90.257456 0.602799 BFGS: 609 12:44:33 -90.263881 0.525205 BFGS: 610 12:44:33 -90.270563 0.587839 BFGS: 611 12:44:33 -90.273907 0.599511 BFGS: 612 12:44:33 -90.277674 0.549470 BFGS: 613 12:44:33 -90.284305 0.412078 BFGS: 614 12:44:34 -90.292725 0.195560 BFGS: 615 12:44:34 -90.298158 0.068697 BFGS: 616 12:44:34 -90.299436 0.027300 BFGS: 617 12:44:34 -90.299542 0.006337 BFGS: 618 12:44:34 -90.299545 0.000494 BFGS: 619 12:44:34 -90.299545 0.000012 BFGS: 620 12:44:35 -90.299545 0.000001 BFGS: 621 12:44:35 -90.299545 0.000000 BFGS: 622 12:44:35 -90.299545 0.000000 BFGS: 623 12:44:35 -90.299545 0.000000 Minimization converged after 623 steps. Maximum force component: 8.39874388786077e-10 eV/Angstrom Maximum stress component: 7.348746098250847e-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 = [[0.00000000e+00 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 7.91648070e-32 8.75000000e-01] [2.50000000e-01 4.76249519e-32 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [0.00000000e+00 7.50000000e-01 1.25000000e-01] [3.15398551e-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 1.01676493e-31 3.75000000e-01] [2.50000000e-01 4.15307230e-32 3.75000000e-01] [2.50000000e-01 5.00000000e-01 8.75000000e-01] [5.00000000e-01 7.50000000e-01 1.25000000e-01] [0.00000000e+00 7.50000000e-01 6.25000000e-01] [7.30364431e-01 4.57946248e-01 7.10843115e-01] [7.69635569e-01 4.20537525e-02 2.10843115e-01] [5.42053752e-01 2.30364431e-01 9.60843115e-01] [9.57946248e-01 2.69635569e-01 4.60843115e-01] [2.69635569e-01 4.20537525e-02 5.39156885e-01] [2.30364431e-01 4.57946248e-01 3.91568855e-02] [4.57946248e-01 2.69635569e-01 2.89156885e-01] [4.20537525e-02 2.30364431e-01 7.89156885e-01] [2.30364431e-01 9.57946248e-01 2.10843115e-01] [2.69635569e-01 5.42053752e-01 7.10843115e-01] [4.20537525e-02 7.30364431e-01 4.60843115e-01] [4.57946248e-01 7.69635569e-01 9.60843115e-01] [7.69635569e-01 5.42053752e-01 3.91568855e-02] [7.30364431e-01 9.57946248e-01 5.39156885e-01] [9.57946248e-01 7.69635569e-01 7.89156885e-01] [5.42053752e-01 7.30364431e-01 2.89156885e-01]] cellpar = Cell([[16.80464033555609, 2.355149329814182e-16, -1.8474362586989777e-34], [-2.355149329814186e-16, 16.80464033555609, -1.4771555981414323e-18], [7.46635958939e-35, -7.636802197991814e-19, 5.358688584370781]]) forces = [[ 3.31413095e-30 -1.65706547e-30 1.69090397e-29] [ 4.14266368e-30 4.34979687e-30 -2.02115865e-29] [ 1.24279911e-30 -4.14266368e-30 -3.17044495e-30] [ 4.64471308e-47 -3.31413095e-30 2.91317576e-49] [ 8.28532737e-31 8.28532737e-30 4.22725993e-30] [-3.31413095e-30 6.62826189e-30 8.45451985e-30] [ 3.31413095e-30 -1.76063207e-30 6.60509364e-30] [ 6.62826189e-30 4.97119642e-30 -8.45451985e-30] [ 1.67777879e-29 -7.04252826e-30 -5.28407491e-30] [-1.32565238e-29 6.62826189e-30 -1.69090397e-29] [-9.94239284e-30 6.62826189e-30 -4.22725993e-30] [ 6.50259831e-46 -4.63978333e-29 3.80453393e-29] [-1.32565238e-29 4.14266368e-30 2.11362996e-30] [ 1.32565238e-29 1.32565238e-29 8.45451985e-30] [ 1.32565238e-29 -6.62826189e-30 5.82635151e-49] [-9.94239284e-30 3.72839732e-30 -3.38180794e-29] [-2.63111134e-10 -5.63507789e-10 -8.39874389e-10] [ 2.63111134e-10 5.63507789e-10 -8.39874389e-10] [ 5.63507789e-10 -2.63111134e-10 -8.39874389e-10] [-5.63507789e-10 2.63111134e-10 -8.39874389e-10] [ 2.63111134e-10 5.63507789e-10 8.39874389e-10] [-2.63111134e-10 -5.63507789e-10 8.39874389e-10] [-5.63507789e-10 2.63111134e-10 8.39874389e-10] [ 5.63507789e-10 -2.63111134e-10 8.39874389e-10] [-2.63111134e-10 -5.63507789e-10 -8.39874389e-10] [ 2.63111134e-10 5.63507789e-10 -8.39874389e-10] [ 5.63507789e-10 -2.63111134e-10 -8.39874389e-10] [-5.63507789e-10 2.63111134e-10 -8.39874389e-10] [ 2.63111134e-10 5.63507789e-10 8.39874389e-10] [-2.63111134e-10 -5.63507789e-10 8.39874389e-10] [-5.63507789e-10 2.63111134e-10 8.39874389e-10] [ 5.63507789e-10 -2.63111134e-10 8.39874389e-10]] stress = [-2.56422969e-12 -2.56422969e-12 7.34874610e-12 9.52586772e-31 4.61395987e-47 4.72347204e-45] 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