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 09:16:18 -47.450757 11.4384 BFGS: 1 09:16:18 -53.071062 7.8970 BFGS: 2 09:16:18 -54.456204 6.8412 BFGS: 3 09:16:18 -55.497786 5.7882 BFGS: 4 09:16:18 -56.479477 4.6923 BFGS: 5 09:16:18 -57.400223 3.5057 BFGS: 6 09:16:18 -58.184291 2.2542 BFGS: 7 09:16:18 -58.743481 1.4550 BFGS: 8 09:16:18 -58.879859 1.1054 BFGS: 9 09:16:18 -58.952006 0.9752 BFGS: 10 09:16:18 -58.679083 6.3626 BFGS: 11 09:16:18 -59.026637 0.9330 BFGS: 12 09:16:18 -59.069508 0.7639 BFGS: 13 09:16:18 -59.135281 1.6316 BFGS: 14 09:16:18 -59.202344 2.2118 BFGS: 15 09:16:18 -59.272332 2.5917 BFGS: 16 09:16:18 -59.344379 2.8795 BFGS: 17 09:16:18 -59.417810 3.1174 BFGS: 18 09:16:18 -59.492063 3.3272 BFGS: 19 09:16:18 -59.566069 3.5315 BFGS: 20 09:16:18 -59.639938 3.7285 BFGS: 21 09:16:18 -59.713718 3.9179 BFGS: 22 09:16:18 -59.787449 4.0995 BFGS: 23 09:16:18 -59.861164 4.2734 BFGS: 24 09:16:18 -59.934900 4.4397 BFGS: 25 09:16:18 -60.008688 4.5983 BFGS: 26 09:16:18 -60.082545 4.7605 BFGS: 27 09:16:18 -60.156315 4.9085 BFGS: 28 09:16:18 -60.230258 5.0509 BFGS: 29 09:16:18 -60.304329 5.1825 BFGS: 30 09:16:18 -60.378646 5.3023 BFGS: 31 09:16:18 -60.453287 5.4175 BFGS: 32 09:16:18 -60.528181 5.5259 BFGS: 33 09:16:18 -60.603369 5.6277 BFGS: 34 09:16:18 -60.678874 5.7229 BFGS: 35 09:16:18 -60.754722 5.8118 BFGS: 36 09:16:18 -60.830937 5.8945 BFGS: 37 09:16:18 -60.907541 5.9711 BFGS: 38 09:16:18 -60.984556 6.0418 BFGS: 39 09:16:18 -61.062001 6.1068 BFGS: 40 09:16:18 -61.139897 6.1663 BFGS: 41 09:16:18 -61.218263 6.2204 BFGS: 42 09:16:18 -61.297162 6.2698 BFGS: 43 09:16:18 -61.376785 6.3154 BFGS: 44 09:16:18 -61.457508 6.3577 BFGS: 45 09:16:18 -61.539919 6.3972 BFGS: 46 09:16:18 -61.624816 6.4342 BFGS: 47 09:16:18 -61.713174 6.4688 BFGS: 48 09:16:18 -61.806039 6.5003 BFGS: 49 09:16:18 -61.904302 6.5270 BFGS: 50 09:16:18 -62.008273 6.5460 BFGS: 51 09:16:18 -62.117097 6.5526 BFGS: 52 09:16:18 -62.228355 6.5421 BFGS: 53 09:16:18 -62.337468 6.5074 BFGS: 54 09:16:18 -62.440495 6.4469 BFGS: 55 09:16:18 -62.536793 6.4142 BFGS: 56 09:16:19 -62.630153 6.4146 BFGS: 57 09:16:19 -62.721111 6.4113 BFGS: 58 09:16:19 -62.811299 6.4045 BFGS: 59 09:16:19 -62.901265 6.3947 BFGS: 60 09:16:19 -62.991200 6.3826 BFGS: 61 09:16:19 -63.081137 6.3683 BFGS: 62 09:16:19 -63.171074 6.3521 BFGS: 63 09:16:19 -63.261008 6.3342 BFGS: 64 09:16:19 -63.350937 6.3147 BFGS: 65 09:16:19 -63.440856 6.2936 BFGS: 66 09:16:19 -63.530760 6.2711 BFGS: 67 09:16:19 -63.620641 6.2472 BFGS: 68 09:16:19 -63.710492 6.2220 BFGS: 69 09:16:19 -63.800304 6.1954 BFGS: 70 09:16:19 -63.890068 6.1677 BFGS: 71 09:16:19 -63.979772 6.1387 BFGS: 72 09:16:19 -64.069405 6.1086 BFGS: 73 09:16:19 -64.158952 6.0775 BFGS: 74 09:16:19 -64.248401 6.0453 BFGS: 75 09:16:19 -64.337736 6.0121 BFGS: 76 09:16:19 -64.426939 5.9779 BFGS: 77 09:16:19 -64.515995 5.9428 BFGS: 78 09:16:19 -64.604884 5.9069 BFGS: 79 09:16:19 -64.693586 5.8702 BFGS: 80 09:16:19 -64.782083 5.8327 BFGS: 81 09:16:19 -64.870351 5.7944 BFGS: 82 09:16:19 -64.958370 5.7554 BFGS: 83 09:16:19 -65.046116 5.7158 BFGS: 84 09:16:19 -65.133566 5.6756 BFGS: 85 09:16:19 -65.220696 5.6347 BFGS: 86 09:16:19 -65.307481 5.5934 BFGS: 87 09:16:19 -65.393895 5.5515 BFGS: 88 09:16:19 -65.479914 5.5092 BFGS: 89 09:16:19 -65.565604 5.4665 BFGS: 90 09:16:19 -65.651530 5.4234 BFGS: 91 09:16:19 -65.738983 5.3799 BFGS: 92 09:16:19 -65.829957 5.3360 BFGS: 93 09:16:19 -65.927132 5.2894 BFGS: 94 09:16:19 -66.034095 5.2357 BFGS: 95 09:16:19 -66.155195 5.1704 BFGS: 96 09:16:19 -66.295090 5.0894 BFGS: 97 09:16:19 -66.458065 4.9891 BFGS: 98 09:16:19 -66.647016 4.8677 BFGS: 99 09:16:19 -66.861905 4.7265 BFGS: 100 09:16:19 -67.097399 4.5733 BFGS: 101 09:16:19 -67.339291 4.4266 BFGS: 102 09:16:19 -67.559271 4.3223 BFGS: 103 09:16:19 -67.731683 4.3271 BFGS: 104 09:16:19 -67.879229 4.5476 BFGS: 105 09:16:19 -67.972052 4.8454 BFGS: 106 09:16:19 -68.047963 4.8024 BFGS: 107 09:16:19 -68.120885 4.7685 BFGS: 108 09:16:19 -68.193081 4.7371 BFGS: 109 09:16:19 -68.265183 4.7078 BFGS: 110 09:16:19 -68.337657 4.6808 BFGS: 111 09:16:19 -68.411224 4.6564 BFGS: 112 09:16:19 -68.486710 4.6350 BFGS: 113 09:16:19 -68.564968 4.6163 BFGS: 114 09:16:19 -68.646732 4.5998 BFGS: 115 09:16:19 -68.732374 4.5836 BFGS: 116 09:16:19 -68.821504 4.5638 BFGS: 117 09:16:19 -68.912394 4.5340 BFGS: 118 09:16:19 -69.001151 4.4848 BFGS: 119 09:16:19 -69.081535 4.4029 BFGS: 120 09:16:19 -69.149705 4.3367 BFGS: 121 09:16:19 -69.216505 4.2934 BFGS: 122 09:16:19 -69.282103 4.2522 BFGS: 123 09:16:19 -69.346717 4.2123 BFGS: 124 09:16:19 -69.410472 4.1733 BFGS: 125 09:16:19 -69.473452 4.1350 BFGS: 126 09:16:19 -69.535713 4.0971 BFGS: 127 09:16:19 -69.597298 4.0595 BFGS: 128 09:16:19 -69.658239 4.0222 BFGS: 129 09:16:19 -69.718566 3.9850 BFGS: 130 09:16:19 -69.778301 3.9478 BFGS: 131 09:16:19 -69.837468 3.9107 BFGS: 132 09:16:19 -69.896090 3.8736 BFGS: 133 09:16:19 -69.954186 3.8365 BFGS: 134 09:16:19 -70.011778 3.7993 BFGS: 135 09:16:19 -70.068887 3.7620 BFGS: 136 09:16:19 -70.125535 3.7246 BFGS: 137 09:16:19 -70.181743 3.6871 BFGS: 138 09:16:19 -70.237534 3.6495 BFGS: 139 09:16:19 -70.292930 3.6117 BFGS: 140 09:16:19 -70.347954 3.5738 BFGS: 141 09:16:19 -70.402630 3.5356 BFGS: 142 09:16:19 -70.456982 3.4973 BFGS: 143 09:16:19 -70.511032 3.4587 BFGS: 144 09:16:19 -70.564807 3.4200 BFGS: 145 09:16:19 -70.618328 3.3810 BFGS: 146 09:16:19 -70.671622 3.3418 BFGS: 147 09:16:19 -70.724712 3.3023 BFGS: 148 09:16:19 -70.777622 3.2626 BFGS: 149 09:16:19 -70.830375 3.2226 BFGS: 150 09:16:19 -70.882994 3.1824 BFGS: 151 09:16:19 -70.935502 3.1419 BFGS: 152 09:16:19 -70.987921 3.1010 BFGS: 153 09:16:19 -71.040271 3.0600 BFGS: 154 09:16:19 -71.092572 3.0186 BFGS: 155 09:16:19 -71.144843 2.9770 BFGS: 156 09:16:19 -71.197101 2.9582 BFGS: 157 09:16:19 -71.249362 2.9418 BFGS: 158 09:16:19 -71.301642 2.9244 BFGS: 159 09:16:19 -71.353951 2.9060 BFGS: 160 09:16:19 -71.406297 2.8864 BFGS: 161 09:16:19 -71.458423 2.8647 BFGS: 162 09:16:19 -71.510161 2.8426 BFGS: 163 09:16:19 -71.561535 2.8200 BFGS: 164 09:16:19 -71.612559 2.7969 BFGS: 165 09:16:19 -71.663247 2.7731 BFGS: 166 09:16:19 -71.713608 2.7488 BFGS: 167 09:16:19 -71.763648 2.7239 BFGS: 168 09:16:19 -71.813372 2.6984 BFGS: 169 09:16:19 -71.862783 2.6723 BFGS: 170 09:16:19 -71.911881 2.6455 BFGS: 171 09:16:19 -71.960666 2.6183 BFGS: 172 09:16:19 -72.009136 2.5904 BFGS: 173 09:16:19 -72.057288 2.5620 BFGS: 174 09:16:19 -72.105118 2.5330 BFGS: 175 09:16:19 -72.152620 2.5034 BFGS: 176 09:16:19 -72.199787 2.4734 BFGS: 177 09:16:19 -72.246662 2.4437 BFGS: 178 09:16:19 -72.293625 2.4159 BFGS: 179 09:16:19 -72.341567 2.3890 BFGS: 180 09:16:19 -72.391792 2.3598 BFGS: 181 09:16:19 -72.445952 2.3237 BFGS: 182 09:16:19 -72.506106 2.2742 BFGS: 183 09:16:20 -72.574726 2.2028 BFGS: 184 09:16:20 -72.654364 2.0991 BFGS: 185 09:16:20 -72.746315 1.9523 BFGS: 186 09:16:20 -72.847427 1.7583 BFGS: 187 09:16:20 -72.946247 1.5322 BFGS: 188 09:16:20 -73.001905 1.9625 BFGS: 189 09:16:20 -73.010859 2.0958 BFGS: 190 09:16:20 -73.038782 2.3668 BFGS: 191 09:16:20 -73.056175 2.5914 BFGS: 192 09:16:20 -73.072773 2.7635 BFGS: 193 09:16:20 -73.091766 2.8934 BFGS: 194 09:16:20 -73.113071 2.9945 BFGS: 195 09:16:20 -73.136181 3.0754 BFGS: 196 09:16:20 -73.160665 3.1414 BFGS: 197 09:16:20 -73.186200 3.1959 BFGS: 198 09:16:20 -73.212533 3.2413 BFGS: 199 09:16:20 -73.239465 3.2791 BFGS: 200 09:16:20 -73.266828 3.3107 BFGS: 201 09:16:20 -73.294481 3.3373 BFGS: 202 09:16:20 -73.322303 3.3596 BFGS: 203 09:16:20 -73.350191 3.3785 BFGS: 204 09:16:20 -73.378058 3.3945 BFGS: 205 09:16:20 -73.405831 3.4082 BFGS: 206 09:16:20 -73.433451 3.4199 BFGS: 207 09:16:20 -73.460870 3.4302 BFGS: 208 09:16:20 -73.488051 3.4392 BFGS: 209 09:16:20 -73.514965 3.4472 BFGS: 210 09:16:20 -73.541592 3.4545 BFGS: 211 09:16:20 -73.567919 3.4611 BFGS: 212 09:16:20 -73.593935 3.4672 BFGS: 213 09:16:20 -73.619638 3.4730 BFGS: 214 09:16:20 -73.645027 3.4785 BFGS: 215 09:16:20 -73.670105 3.4837 BFGS: 216 09:16:20 -73.694878 3.4888 BFGS: 217 09:16:20 -73.719354 3.4937 BFGS: 218 09:16:20 -73.743543 3.4985 BFGS: 219 09:16:20 -73.767455 3.5033 BFGS: 220 09:16:20 -73.791063 3.5335 BFGS: 221 09:16:20 -73.814449 3.5752 BFGS: 222 09:16:20 -73.837692 3.6157 BFGS: 223 09:16:20 -73.860779 3.6550 BFGS: 224 09:16:20 -73.883699 3.6930 BFGS: 225 09:16:20 -73.906450 3.7300 BFGS: 226 09:16:20 -73.929033 3.7659 BFGS: 227 09:16:20 -73.951457 3.8008 BFGS: 228 09:16:20 -73.973733 3.8347 BFGS: 229 09:16:20 -73.995874 3.8676 BFGS: 230 09:16:20 -74.017899 3.8995 BFGS: 231 09:16:20 -74.039824 3.9303 BFGS: 232 09:16:20 -74.061670 3.9600 BFGS: 233 09:16:20 -74.083455 3.9887 BFGS: 234 09:16:20 -74.105201 4.0163 BFGS: 235 09:16:20 -74.126925 4.0427 BFGS: 236 09:16:20 -74.148648 4.0680 BFGS: 237 09:16:20 -74.170387 4.0921 BFGS: 238 09:16:20 -74.192161 4.1150 BFGS: 239 09:16:20 -74.213985 4.1367 BFGS: 240 09:16:20 -74.235875 4.1572 BFGS: 241 09:16:20 -74.257845 4.1764 BFGS: 242 09:16:20 -74.279909 4.1945 BFGS: 243 09:16:20 -74.302079 4.2113 BFGS: 244 09:16:20 -74.324366 4.2269 BFGS: 245 09:16:20 -74.346780 4.2413 BFGS: 246 09:16:20 -74.369329 4.2543 BFGS: 247 09:16:20 -74.392021 4.2661 BFGS: 248 09:16:20 -74.414864 4.2767 BFGS: 249 09:16:20 -74.437864 4.2862 BFGS: 250 09:16:20 -74.461028 4.2945 BFGS: 251 09:16:20 -74.484362 4.3017 BFGS: 252 09:16:20 -74.507867 4.3078 BFGS: 253 09:16:20 -74.531548 4.3127 BFGS: 254 09:16:20 -74.555406 4.3166 BFGS: 255 09:16:20 -74.579443 4.3194 BFGS: 256 09:16:20 -74.603660 4.3211 BFGS: 257 09:16:20 -74.628055 4.3218 BFGS: 258 09:16:20 -74.652630 4.3215 BFGS: 259 09:16:20 -74.677383 4.3202 BFGS: 260 09:16:20 -74.702313 4.3179 BFGS: 261 09:16:20 -74.727417 4.3147 BFGS: 262 09:16:20 -74.752695 4.3106 BFGS: 263 09:16:20 -74.778142 4.3055 BFGS: 264 09:16:20 -74.803756 4.2996 BFGS: 265 09:16:20 -74.829535 4.2929 BFGS: 266 09:16:20 -74.855474 4.2853 BFGS: 267 09:16:20 -74.881570 4.2769 BFGS: 268 09:16:20 -74.907819 4.2677 BFGS: 269 09:16:20 -74.934217 4.2578 BFGS: 270 09:16:20 -74.960760 4.2471 BFGS: 271 09:16:20 -74.987442 4.2357 BFGS: 272 09:16:20 -75.014261 4.2237 BFGS: 273 09:16:20 -75.041210 4.2109 BFGS: 274 09:16:20 -75.068285 4.1975 BFGS: 275 09:16:20 -75.095482 4.1835 BFGS: 276 09:16:20 -75.122795 4.1690 BFGS: 277 09:16:20 -75.150219 4.1538 BFGS: 278 09:16:20 -75.177748 4.1381 BFGS: 279 09:16:20 -75.205379 4.1218 BFGS: 280 09:16:20 -75.233105 4.1051 BFGS: 281 09:16:20 -75.260922 4.0878 BFGS: 282 09:16:20 -75.288823 4.0701 BFGS: 283 09:16:20 -75.316805 4.0519 BFGS: 284 09:16:20 -75.344861 4.0333 BFGS: 285 09:16:20 -75.372986 4.0143 BFGS: 286 09:16:20 -75.401176 3.9949 BFGS: 287 09:16:20 -75.429424 3.9752 BFGS: 288 09:16:20 -75.457726 3.9551 BFGS: 289 09:16:20 -75.486077 3.9347 BFGS: 290 09:16:20 -75.514471 3.9139 BFGS: 291 09:16:20 -75.542903 3.8929 BFGS: 292 09:16:20 -75.571369 3.8716 BFGS: 293 09:16:20 -75.599864 3.8501 BFGS: 294 09:16:20 -75.628382 3.8283 BFGS: 295 09:16:20 -75.656919 3.8063 BFGS: 296 09:16:20 -75.685471 3.7841 BFGS: 297 09:16:20 -75.714033 3.7618 BFGS: 298 09:16:20 -75.742599 3.7393 BFGS: 299 09:16:20 -75.771167 3.7166 BFGS: 300 09:16:20 -75.799731 3.6938 BFGS: 301 09:16:20 -75.828288 3.6709 BFGS: 302 09:16:20 -75.856833 3.6479 BFGS: 303 09:16:20 -75.885363 3.6248 BFGS: 304 09:16:20 -75.913873 3.6016 BFGS: 305 09:16:20 -75.942360 3.5784 BFGS: 306 09:16:20 -75.970820 3.5552 BFGS: 307 09:16:20 -75.999250 3.5319 BFGS: 308 09:16:20 -76.027646 3.5086 BFGS: 309 09:16:20 -76.056006 3.4853 BFGS: 310 09:16:20 -76.084325 3.4621 BFGS: 311 09:16:20 -76.112601 3.4388 BFGS: 312 09:16:20 -76.140832 3.4156 BFGS: 313 09:16:20 -76.169014 3.3925 BFGS: 314 09:16:20 -76.197145 3.3738 BFGS: 315 09:16:20 -76.225377 3.3627 BFGS: 316 09:16:20 -76.253950 3.3523 BFGS: 317 09:16:21 -76.282891 3.3429 BFGS: 318 09:16:21 -76.312221 3.3343 BFGS: 319 09:16:21 -76.341950 3.3268 BFGS: 320 09:16:21 -76.372068 3.3202 BFGS: 321 09:16:21 -76.402546 3.3144 BFGS: 322 09:16:21 -76.433336 3.3092 BFGS: 323 09:16:21 -76.464376 3.3045 BFGS: 324 09:16:21 -76.495609 3.3001 BFGS: 325 09:16:21 -76.526990 3.2957 BFGS: 326 09:16:21 -76.558494 3.2911 BFGS: 327 09:16:21 -76.590108 3.2862 BFGS: 328 09:16:21 -76.621822 3.2809 BFGS: 329 09:16:21 -76.653631 3.2748 BFGS: 330 09:16:21 -76.685530 3.2679 BFGS: 331 09:16:21 -76.717515 3.2599 BFGS: 332 09:16:21 -76.749581 3.2505 BFGS: 333 09:16:21 -76.781720 3.2396 BFGS: 334 09:16:21 -76.813924 3.2269 BFGS: 335 09:16:21 -76.846184 3.2122 BFGS: 336 09:16:21 -76.878487 3.1951 BFGS: 337 09:16:21 -76.910829 3.1756 BFGS: 338 09:16:21 -76.943139 3.1534 BFGS: 339 09:16:21 -76.975217 3.1288 BFGS: 340 09:16:21 -77.006953 3.1020 BFGS: 341 09:16:21 -77.039277 3.0715 BFGS: 342 09:16:21 -77.073193 3.0357 BFGS: 343 09:16:21 -77.109592 2.9929 BFGS: 344 09:16:21 -77.149131 2.9417 BFGS: 345 09:16:21 -77.192229 2.8810 BFGS: 346 09:16:21 -77.239110 2.8105 BFGS: 347 09:16:21 -77.289850 2.7302 BFGS: 348 09:16:21 -77.344392 2.6410 BFGS: 349 09:16:21 -77.402532 2.5647 BFGS: 350 09:16:21 -77.463880 2.5616 BFGS: 351 09:16:21 -77.528194 2.5443 BFGS: 352 09:16:21 -77.595855 2.5226 BFGS: 353 09:16:21 -77.664841 2.4962 BFGS: 354 09:16:21 -77.732276 2.4645 BFGS: 355 09:16:21 -77.796663 2.4216 BFGS: 356 09:16:21 -77.856287 2.3586 BFGS: 357 09:16:21 -77.909534 2.2625 BFGS: 358 09:16:21 -77.967165 2.1785 BFGS: 359 09:16:21 -78.023330 2.1222 BFGS: 360 09:16:21 -78.077753 2.0991 BFGS: 361 09:16:21 -78.130733 2.0773 BFGS: 362 09:16:21 -78.182472 2.0560 BFGS: 363 09:16:21 -78.233112 2.0351 BFGS: 364 09:16:21 -78.282757 2.0142 BFGS: 365 09:16:21 -78.331488 1.9933 BFGS: 366 09:16:21 -78.379366 1.9723 BFGS: 367 09:16:21 -78.426441 1.9512 BFGS: 368 09:16:21 -78.472756 1.9300 BFGS: 369 09:16:21 -78.518345 1.9088 BFGS: 370 09:16:21 -78.563238 1.8875 BFGS: 371 09:16:21 -78.607463 1.8664 BFGS: 372 09:16:21 -78.651040 1.8454 BFGS: 373 09:16:21 -78.693989 1.8247 BFGS: 374 09:16:21 -78.736323 1.8043 BFGS: 375 09:16:21 -78.778052 1.7845 BFGS: 376 09:16:21 -78.819180 1.7654 BFGS: 377 09:16:21 -78.859705 1.7470 BFGS: 378 09:16:21 -78.899618 1.7297 BFGS: 379 09:16:21 -78.938904 1.7134 BFGS: 380 09:16:21 -78.977537 1.6984 BFGS: 381 09:16:21 -79.015487 1.6847 BFGS: 382 09:16:21 -79.052714 1.6726 BFGS: 383 09:16:21 -79.089243 1.6567 BFGS: 384 09:16:21 -79.125304 1.6361 BFGS: 385 09:16:21 -79.160826 1.6154 BFGS: 386 09:16:21 -79.195818 1.5948 BFGS: 387 09:16:21 -79.230292 1.5742 BFGS: 388 09:16:21 -79.264257 1.5536 BFGS: 389 09:16:21 -79.297721 1.5330 BFGS: 390 09:16:21 -79.330693 1.5125 BFGS: 391 09:16:21 -79.363183 1.4920 BFGS: 392 09:16:21 -79.395199 1.4715 BFGS: 393 09:16:21 -79.426749 1.4511 BFGS: 394 09:16:21 -79.457840 1.4307 BFGS: 395 09:16:21 -79.488482 1.4104 BFGS: 396 09:16:21 -79.518681 1.3901 BFGS: 397 09:16:21 -79.548444 1.3699 BFGS: 398 09:16:21 -79.577780 1.3498 BFGS: 399 09:16:21 -79.606696 1.3297 BFGS: 400 09:16:21 -79.635198 1.3097 BFGS: 401 09:16:21 -79.663294 1.2898 BFGS: 402 09:16:21 -79.690990 1.2699 BFGS: 403 09:16:21 -79.718294 1.2501 BFGS: 404 09:16:21 -79.745211 1.2304 BFGS: 405 09:16:21 -79.771748 1.2107 BFGS: 406 09:16:21 -79.797913 1.1912 BFGS: 407 09:16:21 -79.823710 1.1716 BFGS: 408 09:16:21 -79.849146 1.1522 BFGS: 409 09:16:21 -79.874228 1.1328 BFGS: 410 09:16:21 -79.898961 1.1135 BFGS: 411 09:16:21 -79.923352 1.0943 BFGS: 412 09:16:21 -79.947405 1.0752 BFGS: 413 09:16:21 -79.971127 1.0561 BFGS: 414 09:16:21 -79.994524 1.0371 BFGS: 415 09:16:21 -80.017601 1.0182 BFGS: 416 09:16:21 -80.040364 0.9993 BFGS: 417 09:16:21 -80.062897 0.9794 BFGS: 418 09:16:21 -80.085579 0.9568 BFGS: 419 09:16:21 -80.109420 0.9303 BFGS: 420 09:16:21 -80.136032 0.9013 BFGS: 421 09:16:21 -80.167473 0.8763 BFGS: 422 09:16:21 -80.206169 0.8700 BFGS: 423 09:16:21 -80.254846 0.9063 BFGS: 424 09:16:21 -80.316437 1.0101 BFGS: 425 09:16:21 -80.393901 1.1931 BFGS: 426 09:16:21 -80.489902 1.4461 BFGS: 427 09:16:21 -80.606264 1.7413 BFGS: 428 09:16:21 -80.743153 2.0355 BFGS: 429 09:16:21 -80.897908 2.2663 BFGS: 430 09:16:21 -81.063492 2.3474 BFGS: 431 09:16:21 -81.226650 2.1646 BFGS: 432 09:16:21 -81.367493 1.5830 BFGS: 433 09:16:21 -81.457111 1.0585 BFGS: 434 09:16:21 -81.480967 1.0993 BFGS: 435 09:16:21 -81.506108 1.1524 BFGS: 436 09:16:21 -81.541005 1.2256 BFGS: 437 09:16:21 -81.574582 1.2963 BFGS: 438 09:16:21 -81.607018 1.3646 BFGS: 439 09:16:21 -81.638445 1.4310 BFGS: 440 09:16:21 -81.668964 1.4957 BFGS: 441 09:16:21 -81.698655 1.5588 BFGS: 442 09:16:21 -81.727582 1.6204 BFGS: 443 09:16:21 -81.755799 1.6807 BFGS: 444 09:16:21 -81.783353 1.7397 BFGS: 445 09:16:21 -81.810282 1.7975 BFGS: 446 09:16:21 -81.836626 1.8541 BFGS: 447 09:16:21 -81.862418 1.9096 BFGS: 448 09:16:21 -81.887692 1.9639 BFGS: 449 09:16:21 -81.912482 2.0172 BFGS: 450 09:16:21 -81.936821 2.0693 BFGS: 451 09:16:21 -81.960743 2.1203 BFGS: 452 09:16:21 -81.984283 2.1701 BFGS: 453 09:16:21 -82.007477 2.2189 BFGS: 454 09:16:21 -82.030361 2.2664 BFGS: 455 09:16:21 -82.052974 2.3128 BFGS: 456 09:16:21 -82.075355 2.3580 BFGS: 457 09:16:21 -82.097544 2.4019 BFGS: 458 09:16:22 -82.119582 2.4446 BFGS: 459 09:16:22 -82.141512 2.4860 BFGS: 460 09:16:22 -82.163376 2.5262 BFGS: 461 09:16:22 -82.185217 2.5650 BFGS: 462 09:16:22 -82.207078 2.6025 BFGS: 463 09:16:22 -82.229000 2.6386 BFGS: 464 09:16:22 -82.251026 2.6733 BFGS: 465 09:16:22 -82.273197 2.7067 BFGS: 466 09:16:22 -82.295553 2.7386 BFGS: 467 09:16:22 -82.318131 2.7691 BFGS: 468 09:16:22 -82.340969 2.7982 BFGS: 469 09:16:22 -82.364100 2.8259 BFGS: 470 09:16:22 -82.387558 2.8521 BFGS: 471 09:16:22 -82.411373 2.8769 BFGS: 472 09:16:22 -82.435572 2.9003 BFGS: 473 09:16:22 -82.460181 2.9222 BFGS: 474 09:16:22 -82.485221 2.9427 BFGS: 475 09:16:22 -82.510713 2.9619 BFGS: 476 09:16:22 -82.536674 2.9797 BFGS: 477 09:16:22 -82.563117 2.9961 BFGS: 478 09:16:22 -82.590056 3.0112 BFGS: 479 09:16:22 -82.617499 3.0250 BFGS: 480 09:16:22 -82.645452 3.0376 BFGS: 481 09:16:22 -82.673922 3.0490 BFGS: 482 09:16:22 -82.702908 3.0591 BFGS: 483 09:16:22 -82.732414 3.0682 BFGS: 484 09:16:22 -82.762435 3.0762 BFGS: 485 09:16:22 -82.792971 3.0831 BFGS: 486 09:16:22 -82.824016 3.0891 BFGS: 487 09:16:22 -82.855565 3.0941 BFGS: 488 09:16:22 -82.887612 3.0983 BFGS: 489 09:16:22 -82.920150 3.1016 BFGS: 490 09:16:22 -82.953172 3.1042 BFGS: 491 09:16:22 -82.986670 3.1061 BFGS: 492 09:16:22 -83.020637 3.1073 BFGS: 493 09:16:22 -83.055067 3.1080 BFGS: 494 09:16:22 -83.089951 3.1081 BFGS: 495 09:16:22 -83.125284 3.1077 BFGS: 496 09:16:22 -83.161061 3.1068 BFGS: 497 09:16:22 -83.197277 3.1056 BFGS: 498 09:16:22 -83.233928 3.1040 BFGS: 499 09:16:22 -83.271010 3.1021 BFGS: 500 09:16:22 -83.308523 3.0999 BFGS: 501 09:16:22 -83.346464 3.0974 BFGS: 502 09:16:22 -83.384834 3.0947 BFGS: 503 09:16:22 -83.423631 3.0919 BFGS: 504 09:16:22 -83.462860 3.0888 BFGS: 505 09:16:22 -83.502524 3.0856 BFGS: 506 09:16:22 -83.542619 3.0823 BFGS: 507 09:16:22 -83.583128 3.0790 BFGS: 508 09:16:22 -83.624023 3.0757 BFGS: 509 09:16:22 -83.665268 3.0725 BFGS: 510 09:16:22 -83.706817 3.0696 BFGS: 511 09:16:22 -83.748619 3.0671 BFGS: 512 09:16:22 -83.790615 3.0652 BFGS: 513 09:16:22 -83.833103 3.0634 BFGS: 514 09:16:22 -83.876971 3.0605 BFGS: 515 09:16:22 -83.923107 3.0553 BFGS: 516 09:16:22 -83.972394 3.0468 BFGS: 517 09:16:22 -84.025713 3.0340 BFGS: 518 09:16:22 -84.083960 3.0162 BFGS: 519 09:16:22 -84.148076 2.9926 BFGS: 520 09:16:22 -84.219098 2.9624 BFGS: 521 09:16:22 -84.298211 2.9249 BFGS: 522 09:16:22 -84.386804 2.8794 BFGS: 523 09:16:22 -84.486513 2.8249 BFGS: 524 09:16:22 -84.599201 2.7609 BFGS: 525 09:16:22 -84.726809 2.8824 BFGS: 526 09:16:22 -84.870853 3.0487 BFGS: 527 09:16:22 -85.031253 3.1847 BFGS: 528 09:16:22 -85.204162 3.2415 BFGS: 529 09:16:22 -85.379318 3.1565 BFGS: 530 09:16:22 -85.542738 2.8831 BFGS: 531 09:16:22 -85.682821 2.4513 BFGS: 532 09:16:22 -85.790489 2.1529 BFGS: 533 09:16:22 -85.872731 2.2226 BFGS: 534 09:16:22 -85.963634 2.1374 BFGS: 535 09:16:22 -86.053178 2.1328 BFGS: 536 09:16:22 -86.141468 2.1261 BFGS: 537 09:16:22 -86.228584 2.1176 BFGS: 538 09:16:22 -86.314586 2.1075 BFGS: 539 09:16:22 -86.399522 2.0960 BFGS: 540 09:16:22 -86.483430 2.0833 BFGS: 541 09:16:22 -86.566340 2.0695 BFGS: 542 09:16:22 -86.648276 2.0548 BFGS: 543 09:16:22 -86.729259 2.0392 BFGS: 544 09:16:22 -86.809308 2.0228 BFGS: 545 09:16:22 -86.888438 2.0058 BFGS: 546 09:16:22 -86.966662 1.9882 BFGS: 547 09:16:22 -87.043993 1.9700 BFGS: 548 09:16:22 -87.120444 1.9514 BFGS: 549 09:16:22 -87.196024 1.9323 BFGS: 550 09:16:22 -87.270744 1.9129 BFGS: 551 09:16:22 -87.344613 1.8931 BFGS: 552 09:16:22 -87.417643 1.8731 BFGS: 553 09:16:22 -87.489842 1.8528 BFGS: 554 09:16:22 -87.561220 1.8322 BFGS: 555 09:16:22 -87.631787 1.8115 BFGS: 556 09:16:22 -87.701550 1.7906 BFGS: 557 09:16:22 -87.770520 1.7696 BFGS: 558 09:16:22 -87.838706 1.7484 BFGS: 559 09:16:22 -87.906117 1.7271 BFGS: 560 09:16:22 -87.972762 1.7057 BFGS: 561 09:16:22 -88.038651 1.6843 BFGS: 562 09:16:22 -88.103792 1.6629 BFGS: 563 09:16:22 -88.168194 1.6413 BFGS: 564 09:16:22 -88.231867 1.6198 BFGS: 565 09:16:22 -88.294819 1.5983 BFGS: 566 09:16:22 -88.357059 1.5767 BFGS: 567 09:16:22 -88.418597 1.5552 BFGS: 568 09:16:22 -88.479439 1.5337 BFGS: 569 09:16:22 -88.539596 1.5122 BFGS: 570 09:16:22 -88.599076 1.4907 BFGS: 571 09:16:22 -88.657887 1.4693 BFGS: 572 09:16:22 -88.716036 1.4479 BFGS: 573 09:16:22 -88.773533 1.4266 BFGS: 574 09:16:22 -88.830386 1.4053 BFGS: 575 09:16:22 -88.886602 1.3841 BFGS: 576 09:16:22 -88.942189 1.3630 BFGS: 577 09:16:22 -88.997154 1.3419 BFGS: 578 09:16:22 -89.051505 1.3208 BFGS: 579 09:16:22 -89.105251 1.2999 BFGS: 580 09:16:22 -89.158397 1.2789 BFGS: 581 09:16:22 -89.210951 1.2581 BFGS: 582 09:16:22 -89.262921 1.2372 BFGS: 583 09:16:22 -89.314314 1.2165 BFGS: 584 09:16:22 -89.365137 1.1958 BFGS: 585 09:16:22 -89.415396 1.1751 BFGS: 586 09:16:22 -89.465100 1.1545 BFGS: 587 09:16:22 -89.514256 1.1340 BFGS: 588 09:16:22 -89.562870 1.1134 BFGS: 589 09:16:22 -89.610950 1.0929 BFGS: 590 09:16:22 -89.658503 1.0724 BFGS: 591 09:16:22 -89.705538 1.0520 BFGS: 592 09:16:22 -89.752062 1.1027 BFGS: 593 09:16:22 -89.798083 1.1547 BFGS: 594 09:16:22 -89.843609 1.2065 BFGS: 595 09:16:22 -89.888649 1.2581 BFGS: 596 09:16:22 -89.933188 1.3140 BFGS: 597 09:16:22 -89.974456 1.4190 BFGS: 598 09:16:22 -90.012446 1.5199 BFGS: 599 09:16:22 -90.047507 1.6092 BFGS: 600 09:16:22 -90.079976 1.6804 BFGS: 601 09:16:22 -90.110064 1.7266 BFGS: 602 09:16:23 -90.137229 1.7401 BFGS: 603 09:16:23 -90.162022 1.7144 BFGS: 604 09:16:23 -90.184905 1.6415 BFGS: 605 09:16:23 -90.206217 1.5097 BFGS: 606 09:16:23 -90.226121 1.2997 BFGS: 607 09:16:23 -90.244434 0.9730 BFGS: 608 09:16:23 -90.257456 0.6028 BFGS: 609 09:16:23 -90.263881 0.5252 BFGS: 610 09:16:23 -90.270563 0.5878 BFGS: 611 09:16:23 -90.273907 0.5995 BFGS: 612 09:16:23 -90.277674 0.5495 BFGS: 613 09:16:23 -90.284305 0.4121 BFGS: 614 09:16:23 -90.292725 0.1956 BFGS: 615 09:16:23 -90.298158 0.0687 BFGS: 616 09:16:23 -90.299436 0.0273 BFGS: 617 09:16:23 -90.299542 0.0063 BFGS: 618 09:16:23 -90.299545 0.0005 BFGS: 619 09:16:23 -90.299545 0.0000 BFGS: 620 09:16:23 -90.299545 0.0000 BFGS: 621 09:16:23 -90.299545 0.0000 BFGS: 622 09:16:23 -90.299545 0.0000 BFGS: 623 09:16:23 -90.299545 0.0000 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