element(s): ['Cu', 'N'] AFLOW prototype label: AB3_oP32_61_c_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0796', '1.713139', '1.0185045', '0.13179697', '0.69357605', '0.16081141', '0.10101779', '0.5160412', '0.24277746', '0.13776118', '0.41259915', '0.30355234', '0.8301008', '0.80352267', '0.1320067'] model name: MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'N', 'N', 'N'] representative atom coordinates = [[0.13179697 0.69357605 0.16081141] [0.10101779 0.5160412 0.24277746] [0.13776118 0.41259915 0.30355234] [0.8301008 0.80352267 0.1320067 ]] spacegroup = 61 cell = [[6.0796, 0, 0], [0, 10.4152, 0], [0, 0, 6.1921]] ========================================= Step Time Energy fmax BFGS: 0 15:50:34 -54.812594 20.842139 BFGS: 1 15:50:34 -52.762022 16.397823 BFGS: 2 15:50:34 -57.347292 13.575931 BFGS: 3 15:50:34 -58.078922 7.425016 BFGS: 4 15:50:34 -59.503922 6.946943 BFGS: 5 15:50:34 -62.282565 16.330067 BFGS: 6 15:50:35 -61.866507 9.754517 BFGS: 7 15:50:35 -63.577435 3.094970 BFGS: 8 15:50:35 -64.264459 2.675797 BFGS: 9 15:50:35 -64.608219 10.141047 BFGS: 10 15:50:35 -65.757711 5.702952 BFGS: 11 15:50:35 -66.148955 1.099268 BFGS: 12 15:50:35 -66.283236 0.792488 BFGS: 13 15:50:35 -66.467683 0.778208 BFGS: 14 15:50:35 -66.621621 1.218034 BFGS: 15 15:50:35 -66.780541 1.565844 BFGS: 16 15:50:35 -66.948353 1.788417 BFGS: 17 15:50:35 -67.123477 1.954612 BFGS: 18 15:50:35 -67.303728 2.182565 BFGS: 19 15:50:35 -67.488214 2.400244 BFGS: 20 15:50:35 -67.676796 2.605644 BFGS: 21 15:50:35 -67.886703 2.808301 BFGS: 22 15:50:35 -68.281474 3.486376 BFGS: 23 15:50:35 -68.575827 4.842862 BFGS: 24 15:50:35 -69.200972 3.632084 BFGS: 25 15:50:35 -70.089248 3.393199 BFGS: 26 15:50:35 -70.897008 3.312028 BFGS: 27 15:50:35 -71.696088 3.302540 BFGS: 28 15:50:35 -72.495491 3.327694 BFGS: 29 15:50:35 -73.296173 3.340119 BFGS: 30 15:50:35 -74.096167 3.438499 BFGS: 31 15:50:35 -74.878103 3.518404 BFGS: 32 15:50:35 -75.644482 3.522654 BFGS: 33 15:50:35 -76.376606 3.473286 BFGS: 34 15:50:35 -77.041822 3.358647 BFGS: 35 15:50:35 -77.731933 3.282407 BFGS: 36 15:50:35 -78.318977 3.369975 BFGS: 37 15:50:35 -78.916666 3.611445 BFGS: 38 15:50:35 -79.479132 3.715729 BFGS: 39 15:50:35 -80.023257 3.720043 BFGS: 40 15:50:35 -80.529545 3.598281 BFGS: 41 15:50:35 -81.033830 3.220754 BFGS: 42 15:50:35 -81.521253 2.999692 BFGS: 43 15:50:35 -82.014580 2.286502 BFGS: 44 15:50:35 -82.479760 1.989155 BFGS: 45 15:50:35 -80.498700 9.218781 BFGS: 46 15:50:35 -82.741707 1.091989 BFGS: 47 15:50:35 -82.835585 1.425848 BFGS: 48 15:50:35 -82.946021 0.918873 BFGS: 49 15:50:35 -82.997368 0.738771 BFGS: 50 15:50:35 -83.036582 0.719096 BFGS: 51 15:50:35 -83.101516 0.832171 BFGS: 52 15:50:35 -83.157139 0.919881 BFGS: 53 15:50:35 -83.207468 0.927390 BFGS: 54 15:50:35 -83.253961 0.889433 BFGS: 55 15:50:36 -83.297438 0.834084 BFGS: 56 15:50:36 -83.338416 0.791383 BFGS: 57 15:50:36 -83.377323 0.739536 BFGS: 58 15:50:36 -83.414498 0.714691 BFGS: 59 15:50:36 -83.450255 0.780847 BFGS: 60 15:50:36 -83.484843 0.849324 BFGS: 61 15:50:36 -83.518472 0.917855 BFGS: 62 15:50:36 -83.551334 0.985491 BFGS: 63 15:50:36 -83.583606 1.051934 BFGS: 64 15:50:36 -83.615465 1.117321 BFGS: 65 15:50:36 -83.647056 1.182090 BFGS: 66 15:50:36 -83.678513 1.246570 BFGS: 67 15:50:36 -83.709956 1.311034 BFGS: 68 15:50:36 -83.741486 1.375657 BFGS: 69 15:50:36 -83.773186 1.440531 BFGS: 70 15:50:36 -83.805111 1.505672 BFGS: 71 15:50:36 -83.837289 1.571042 BFGS: 72 15:50:36 -83.869716 1.636578 BFGS: 73 15:50:36 -83.902316 1.702322 BFGS: 74 15:50:36 -83.935505 1.766655 BFGS: 75 15:50:36 -83.969745 1.830359 BFGS: 76 15:50:36 -84.005482 1.893683 BFGS: 77 15:50:36 -84.043117 1.956670 BFGS: 78 15:50:36 -84.083032 2.019373 BFGS: 79 15:50:36 -84.125572 2.081793 BFGS: 80 15:50:36 -84.171060 2.143934 BFGS: 81 15:50:36 -84.219796 2.205775 BFGS: 82 15:50:36 -84.272065 2.267274 BFGS: 83 15:50:36 -84.328146 2.328361 BFGS: 84 15:50:36 -84.388315 2.388934 BFGS: 85 15:50:36 -84.452854 2.448859 BFGS: 86 15:50:36 -84.522064 2.507961 BFGS: 87 15:50:36 -84.596284 2.566023 BFGS: 88 15:50:37 -84.675926 2.622771 BFGS: 89 15:50:37 -84.761214 2.656198 BFGS: 90 15:50:37 -84.852524 2.683425 BFGS: 91 15:50:37 -84.951585 2.708639 BFGS: 92 15:50:37 -85.062007 2.731929 BFGS: 93 15:50:37 -85.191647 2.751696 BFGS: 94 15:50:37 -85.363017 2.767911 BFGS: 95 15:50:37 -85.652143 2.783628 BFGS: 96 15:50:37 -86.179315 2.801798 BFGS: 97 15:50:37 -86.456654 2.825658 BFGS: 98 15:50:37 -86.618409 2.943908 BFGS: 99 15:50:37 -86.769916 2.911989 BFGS: 100 15:50:37 -86.916252 2.878143 BFGS: 101 15:50:37 -87.056262 2.798334 BFGS: 102 15:50:37 -87.197494 2.745527 BFGS: 103 15:50:37 -87.340062 2.691416 BFGS: 104 15:50:37 -87.494606 2.680101 BFGS: 105 15:50:37 -87.661582 2.662849 BFGS: 106 15:50:38 -87.845233 2.664695 BFGS: 107 15:50:38 -88.043561 2.649061 BFGS: 108 15:50:38 -88.259547 2.642701 BFGS: 109 15:50:38 -88.491833 2.622177 BFGS: 110 15:50:38 -88.741896 2.611479 BFGS: 111 15:50:38 -89.008125 2.581344 BFGS: 112 15:50:38 -89.289934 2.558268 BFGS: 113 15:50:38 -89.582087 2.526210 BFGS: 114 15:50:38 -89.881068 2.502011 BFGS: 115 15:50:38 -90.180654 2.465196 BFGS: 116 15:50:38 -90.478409 2.432483 BFGS: 117 15:50:38 -90.772684 2.391266 BFGS: 118 15:50:38 -91.063685 2.289983 BFGS: 119 15:50:38 -91.351025 2.143305 BFGS: 120 15:50:38 -91.644786 2.291323 BFGS: 121 15:50:38 -91.922941 2.177007 BFGS: 122 15:50:39 -92.213966 2.257413 BFGS: 123 15:50:39 -92.523090 2.338784 BFGS: 124 15:50:39 -92.884247 2.480334 BFGS: 125 15:50:39 -93.064407 5.931071 BFGS: 126 15:50:39 -93.403223 5.155738 BFGS: 127 15:50:39 -93.700155 4.750612 BFGS: 128 15:50:39 -94.010272 4.229639 BFGS: 129 15:50:39 -94.554487 5.282120 BFGS: 130 15:50:39 -94.887564 7.239413 BFGS: 131 15:50:39 -95.208239 8.024111 BFGS: 132 15:50:39 -95.501678 8.594707 BFGS: 133 15:50:39 -95.815855 9.379563 BFGS: 134 15:50:39 -96.120230 10.069830 BFGS: 135 15:50:39 -96.417247 10.668047 BFGS: 136 15:50:39 -96.711137 11.183514 BFGS: 137 15:50:40 -96.999486 11.588608 BFGS: 138 15:50:40 -97.281875 11.876543 BFGS: 139 15:50:40 -97.560114 12.032740 BFGS: 140 15:50:40 -97.833117 12.021766 BFGS: 141 15:50:40 -98.099138 11.825249 BFGS: 142 15:50:40 -98.356189 11.425271 BFGS: 143 15:50:40 -98.601850 10.816228 BFGS: 144 15:50:40 -98.833670 10.012886 BFGS: 145 15:50:40 -99.049956 9.057138 BFGS: 146 15:50:40 -99.250497 8.015333 BFGS: 147 15:50:40 -99.436748 6.962179 BFGS: 148 15:50:40 -99.611302 5.961020 BFGS: 149 15:50:40 -99.777087 5.053525 BFGS: 150 15:50:40 -99.936766 4.262329 BFGS: 151 15:50:40 -100.092435 3.598589 BFGS: 152 15:50:41 -100.245769 3.142885 BFGS: 153 15:50:41 -100.399214 3.180154 BFGS: 154 15:50:41 -100.553363 3.226191 BFGS: 155 15:50:41 -100.707585 3.264192 BFGS: 156 15:50:41 -100.861709 3.295885 BFGS: 157 15:50:41 -101.015496 3.321648 BFGS: 158 15:50:41 -101.168798 3.342298 BFGS: 159 15:50:41 -101.321501 3.358520 BFGS: 160 15:50:41 -101.473525 3.370907 BFGS: 161 15:50:41 -101.624812 3.379953 BFGS: 162 15:50:41 -101.775319 3.386031 BFGS: 163 15:50:41 -101.925005 3.389436 BFGS: 164 15:50:41 -102.073839 3.390433 BFGS: 165 15:50:41 -102.221794 3.389253 BFGS: 166 15:50:41 -102.368597 3.233070 BFGS: 167 15:50:41 -102.513232 3.125267 BFGS: 168 15:50:41 -102.657773 3.234819 BFGS: 169 15:50:41 -102.800784 3.189814 BFGS: 170 15:50:41 -102.942925 3.206355 BFGS: 171 15:50:41 -103.084080 3.198695 BFGS: 172 15:50:42 -103.224293 3.197829 BFGS: 173 15:50:42 -103.363549 3.192462 BFGS: 174 15:50:42 -103.501850 3.186881 BFGS: 175 15:50:42 -103.639191 3.179462 BFGS: 176 15:50:42 -103.775565 3.170871 BFGS: 177 15:50:42 -103.910967 3.160864 BFGS: 178 15:50:42 -104.045388 3.149568 BFGS: 179 15:50:42 -104.178822 3.136959 BFGS: 180 15:50:42 -104.311260 3.123079 BFGS: 181 15:50:42 -104.442692 3.107934 BFGS: 182 15:50:42 -104.573110 3.091547 BFGS: 183 15:50:42 -104.702502 3.073938 BFGS: 184 15:50:42 -104.830857 3.055127 BFGS: 185 15:50:42 -104.958164 3.035146 BFGS: 186 15:50:43 -105.084412 3.014039 BFGS: 187 15:50:43 -105.209586 2.991852 BFGS: 188 15:50:43 -105.333676 2.968650 BFGS: 189 15:50:43 -105.456669 2.944518 BFGS: 190 15:50:43 -105.578551 2.919541 BFGS: 191 15:50:43 -105.699323 2.893834 BFGS: 192 15:50:43 -105.818984 2.867584 BFGS: 193 15:50:43 -105.937513 2.840956 BFGS: 194 15:50:43 -106.054899 2.814066 BFGS: 195 15:50:43 -106.171133 2.787089 BFGS: 196 15:50:43 -106.286204 2.760262 BFGS: 197 15:50:43 -106.400098 2.733914 BFGS: 198 15:50:43 -106.512716 2.708944 BFGS: 199 15:50:43 -106.624052 2.684410 BFGS: 200 15:50:44 -106.734218 2.646081 BFGS: 201 15:50:44 -106.842698 2.591789 BFGS: 202 15:50:44 -106.949415 2.543539 BFGS: 203 15:50:44 -107.054429 2.490760 BFGS: 204 15:50:44 -107.157724 2.442520 BFGS: 205 15:50:44 -107.259338 2.394001 BFGS: 206 15:50:44 -107.359279 2.350491 BFGS: 207 15:50:44 -107.457610 2.309838 BFGS: 208 15:50:44 -107.554526 2.275284 BFGS: 209 15:50:44 -107.650120 2.233425 BFGS: 210 15:50:44 -107.743987 2.187338 BFGS: 211 15:50:44 -107.836284 2.142722 BFGS: 212 15:50:44 -107.927160 2.096226 BFGS: 213 15:50:44 -108.016707 2.053467 BFGS: 214 15:50:44 -108.105029 2.013114 BFGS: 215 15:50:44 -108.192152 1.974182 BFGS: 216 15:50:44 -108.277975 1.934415 BFGS: 217 15:50:44 -108.362228 1.890195 BFGS: 218 15:50:44 -108.444518 1.836713 BFGS: 219 15:50:44 -108.524510 1.770046 BFGS: 220 15:50:44 -108.602128 1.691970 BFGS: 221 15:50:45 -108.677606 1.614496 BFGS: 222 15:50:45 -108.751173 1.522197 BFGS: 223 15:50:45 -108.822895 1.432743 BFGS: 224 15:50:45 -108.892866 1.349320 BFGS: 225 15:50:45 -108.961170 1.277095 BFGS: 226 15:50:45 -109.027871 1.217011 BFGS: 227 15:50:45 -109.093074 1.171358 BFGS: 228 15:50:45 -109.156946 1.159456 BFGS: 229 15:50:45 -109.219602 1.158085 BFGS: 230 15:50:45 -109.281106 1.159782 BFGS: 231 15:50:45 -109.341467 1.162407 BFGS: 232 15:50:45 -109.400694 1.166763 BFGS: 233 15:50:45 -109.458799 1.173003 BFGS: 234 15:50:45 -109.515805 1.181691 BFGS: 235 15:50:45 -109.571745 1.192888 BFGS: 236 15:50:45 -109.626657 1.206721 BFGS: 237 15:50:45 -109.680588 1.223067 BFGS: 238 15:50:45 -109.733579 1.272731 BFGS: 239 15:50:45 -109.785506 1.275163 BFGS: 240 15:50:45 -109.836725 1.327649 BFGS: 241 15:50:45 -109.887003 1.315391 BFGS: 242 15:50:45 -109.936745 1.384783 BFGS: 243 15:50:45 -109.985584 1.363739 BFGS: 244 15:50:45 -110.034018 1.435437 BFGS: 245 15:50:45 -110.081667 1.422632 BFGS: 246 15:50:45 -110.128966 1.486408 BFGS: 247 15:50:45 -110.175632 1.485542 BFGS: 248 15:50:45 -110.221994 1.538552 BFGS: 249 15:50:46 -110.267866 1.548573 BFGS: 250 15:50:46 -110.313478 1.593105 BFGS: 251 15:50:46 -110.358718 1.609987 BFGS: 252 15:50:46 -110.403747 1.648859 BFGS: 253 15:50:46 -110.448498 1.669381 BFGS: 254 15:50:46 -110.493087 1.704421 BFGS: 255 15:50:46 -110.537473 1.726533 BFGS: 256 15:50:46 -110.581744 1.758764 BFGS: 257 15:50:46 -110.625874 1.781219 BFGS: 258 15:50:46 -110.669932 1.811200 BFGS: 259 15:50:46 -110.713896 1.833211 BFGS: 260 15:50:46 -110.757826 1.861253 BFGS: 261 15:50:46 -110.801701 1.882301 BFGS: 262 15:50:46 -110.845573 1.908603 BFGS: 263 15:50:46 -110.889419 1.928318 BFGS: 264 15:50:46 -110.933288 1.953047 BFGS: 265 15:50:46 -110.977153 1.971142 BFGS: 266 15:50:46 -111.021059 1.994469 BFGS: 267 15:50:46 -111.064976 2.010670 BFGS: 268 15:50:46 -111.108950 2.032810 BFGS: 269 15:50:46 -111.152940 2.046810 BFGS: 270 15:50:46 -111.197000 2.068067 BFGS: 271 15:50:46 -111.241075 2.079471 BFGS: 272 15:50:46 -111.285229 2.100305 BFGS: 273 15:50:46 -111.329392 2.108625 BFGS: 274 15:50:46 -111.373647 2.129854 BFGS: 275 15:50:46 -111.417893 2.134552 BFGS: 276 15:50:46 -111.462245 2.157322 BFGS: 277 15:50:46 -111.506565 2.157726 BFGS: 278 15:50:46 -111.551007 2.183184 BFGS: 279 15:50:46 -111.595382 2.178875 BFGS: 280 15:50:46 -111.639897 2.207291 BFGS: 281 15:50:46 -111.684310 2.199156 BFGS: 282 15:50:46 -111.728869 2.228666 BFGS: 283 15:50:46 -111.773306 2.219402 BFGS: 284 15:50:46 -111.817871 2.246539 BFGS: 285 15:50:46 -111.862309 2.238545 BFGS: 286 15:50:46 -111.906834 2.260730 BFGS: 287 15:50:46 -111.951228 2.253871 BFGS: 288 15:50:46 -111.995656 2.269929 BFGS: 289 15:50:46 -112.039934 2.261936 BFGS: 290 15:50:46 -112.084184 2.270714 BFGS: 291 15:50:46 -112.128249 2.258181 BFGS: 292 15:50:46 -112.172221 2.257597 BFGS: 293 15:50:46 -112.216294 2.236402 BFGS: 294 15:50:46 -112.260229 2.235588 BFGS: 295 15:50:46 -112.303892 2.219967 BFGS: 296 15:50:46 -112.347400 2.221522 BFGS: 297 15:50:47 -112.390643 2.206985 BFGS: 298 15:50:47 -112.433733 2.209009 BFGS: 299 15:50:47 -112.476551 2.194339 BFGS: 300 15:50:47 -112.519206 2.196184 BFGS: 301 15:50:47 -112.561575 2.180775 BFGS: 302 15:50:47 -112.603765 2.182168 BFGS: 303 15:50:47 -112.645650 2.165635 BFGS: 304 15:50:47 -112.687338 2.166514 BFGS: 305 15:50:47 -112.728699 2.148563 BFGS: 306 15:50:47 -112.769847 2.149023 BFGS: 307 15:50:47 -112.810645 2.129376 BFGS: 308 15:50:47 -112.851213 2.129644 BFGS: 309 15:50:47 -112.891408 2.107990 BFGS: 310 15:50:47 -112.931359 2.108422 BFGS: 311 15:50:47 -112.970912 2.084385 BFGS: 312 15:50:47 -113.010212 2.085461 BFGS: 313 15:50:47 -113.049089 2.058592 BFGS: 314 15:50:47 -113.087698 2.060889 BFGS: 315 15:50:47 -113.125805 2.029513 BFGS: 316 15:50:47 -113.163598 2.031788 BFGS: 317 15:50:47 -113.200873 1.995490 BFGS: 318 15:50:47 -113.237841 1.999266 BFGS: 319 15:50:47 -113.274266 1.958709 BFGS: 320 15:50:47 -113.310384 1.964269 BFGS: 321 15:50:47 -113.345940 1.920169 BFGS: 322 15:50:47 -113.381184 1.926595 BFGS: 323 15:50:47 -113.415858 1.880429 BFGS: 324 15:50:47 -113.450214 1.885992 BFGS: 325 15:50:47 -113.484003 1.839694 BFGS: 326 15:50:47 -113.517462 1.842590 BFGS: 327 15:50:47 -113.550371 1.797803 BFGS: 328 15:50:47 -113.582937 1.796969 BFGS: 329 15:50:47 -113.614984 1.754605 BFGS: 330 15:50:47 -113.646767 1.749618 BFGS: 331 15:50:47 -113.678283 1.709263 BFGS: 332 15:50:47 -113.709858 1.697980 BFGS: 333 15:50:47 -113.742394 1.674167 BFGS: 334 15:50:47 -113.777196 1.684663 BFGS: 335 15:50:47 -113.814871 1.683068 BFGS: 336 15:50:47 -113.854858 1.706735 BFGS: 337 15:50:47 -113.894255 1.694823 BFGS: 338 15:50:47 -113.931211 1.716746 BFGS: 339 15:50:47 -113.964797 1.694187 BFGS: 340 15:50:47 -113.995428 1.679606 BFGS: 341 15:50:47 -114.024566 1.574361 BFGS: 342 15:50:47 -114.054680 1.487202 BFGS: 343 15:50:47 -114.087832 1.311095 BFGS: 344 15:50:47 -114.159143 1.765849 BFGS: 345 15:50:48 -114.214704 2.115456 BFGS: 346 15:50:48 -114.265635 2.438710 BFGS: 347 15:50:48 -114.315114 2.541815 BFGS: 348 15:50:48 -114.363403 2.675763 BFGS: 349 15:50:48 -114.410359 2.688890 BFGS: 350 15:50:48 -114.455974 2.733478 BFGS: 351 15:50:48 -114.500113 2.706979 BFGS: 352 15:50:48 -114.542862 2.707644 BFGS: 353 15:50:48 -114.584192 2.667381 BFGS: 354 15:50:48 -114.624214 2.647516 BFGS: 355 15:50:48 -114.662905 2.601932 BFGS: 356 15:50:48 -114.700250 2.564332 BFGS: 357 15:50:48 -114.736049 2.499615 BFGS: 358 15:50:48 -114.769997 2.420429 BFGS: 359 15:50:48 -114.801621 2.295107 BFGS: 360 15:50:48 -114.831245 2.165461 BFGS: 361 15:50:48 -114.859649 2.074583 BFGS: 362 15:50:48 -114.886660 1.977728 BFGS: 363 15:50:48 -114.912668 1.905338 BFGS: 364 15:50:48 -114.938092 1.843082 BFGS: 365 15:50:48 -114.963452 1.807332 BFGS: 366 15:50:48 -114.989712 1.781701 BFGS: 367 15:50:48 -115.017956 1.759826 BFGS: 368 15:50:48 -115.048474 1.725956 BFGS: 369 15:50:48 -115.079967 1.675453 BFGS: 370 15:50:48 -115.109202 1.592858 BFGS: 371 15:50:48 -115.133715 1.435917 BFGS: 372 15:50:48 -115.155158 1.245277 BFGS: 373 15:50:48 -115.177264 1.138428 BFGS: 374 15:50:48 -115.198115 1.053707 BFGS: 375 15:50:48 -115.218129 0.979600 BFGS: 376 15:50:48 -115.237503 0.915641 BFGS: 377 15:50:48 -115.256385 0.857883 BFGS: 378 15:50:48 -115.274878 0.808064 BFGS: 379 15:50:48 -115.293135 0.763197 BFGS: 380 15:50:48 -115.311347 0.725536 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BFGS: 681 15:51:06 -119.792255 0.850107 BFGS: 682 15:51:06 -119.797261 0.798435 BFGS: 683 15:51:06 -119.806732 0.706317 BFGS: 684 15:51:06 -119.818712 0.639835 BFGS: 685 15:51:06 -119.830515 0.571824 BFGS: 686 15:51:06 -119.837800 0.520288 BFGS: 687 15:51:06 -119.842108 0.502384 BFGS: 688 15:51:06 -119.843433 0.539995 BFGS: 689 15:51:06 -119.844890 0.560862 BFGS: 690 15:51:07 -119.847817 0.569926 BFGS: 691 15:51:07 -119.851379 0.575666 BFGS: 692 15:51:07 -119.854970 0.605319 BFGS: 693 15:51:07 -119.858832 0.632898 BFGS: 694 15:51:07 -119.862656 0.709535 BFGS: 695 15:51:07 -119.870924 0.793211 BFGS: 696 15:51:07 -119.889779 0.803689 BFGS: 697 15:51:07 -119.909350 0.785743 BFGS: 698 15:51:07 -119.926129 0.754571 BFGS: 699 15:51:07 -119.940308 0.748630 BFGS: 700 15:51:07 -119.954346 0.729490 BFGS: 701 15:51:07 -119.968383 0.692505 BFGS: 702 15:51:07 -119.982644 0.637877 BFGS: 703 15:51:07 -119.967969 3.889489 BFGS: 704 15:51:07 -119.992451 1.482425 BFGS: 705 15:51:07 -119.998396 1.015182 BFGS: 706 15:51:08 -120.003376 0.731171 BFGS: 707 15:51:08 -120.008092 0.519132 BFGS: 708 15:51:08 -120.012523 0.404234 BFGS: 709 15:51:08 -120.016628 0.387120 BFGS: 710 15:51:08 -120.020499 0.394524 BFGS: 711 15:51:08 -120.024126 0.412957 BFGS: 712 15:51:08 -120.027486 0.432943 BFGS: 713 15:51:08 -120.030554 0.449048 BFGS: 714 15:51:08 -120.033308 0.458330 BFGS: 715 15:51:08 -120.035721 0.459161 BFGS: 716 15:51:08 -120.037771 0.450496 BFGS: 717 15:51:08 -120.039432 0.431414 BFGS: 718 15:51:08 -120.040679 0.400692 BFGS: 719 15:51:08 -120.041488 0.356080 BFGS: 720 15:51:08 -120.041838 0.291609 BFGS: 721 15:51:08 -120.041880 0.267105 BFGS: 722 15:51:09 -120.041955 0.209060 BFGS: 723 15:51:09 -120.041978 0.199964 BFGS: 724 15:51:09 -120.041995 0.201109 BFGS: 725 15:51:09 -120.042002 0.203277 BFGS: 726 15:51:09 -120.042008 0.205980 BFGS: 727 15:51:09 -120.042009 0.206321 BFGS: 728 15:51:09 -120.042015 0.207421 BFGS: 729 15:51:09 -120.042025 0.207995 BFGS: 730 15:51:09 -120.042055 0.209279 BFGS: 731 15:51:09 -120.042127 0.211286 BFGS: 732 15:51:09 -120.042323 0.215419 BFGS: 733 15:51:09 -120.042830 0.223833 BFGS: 734 15:51:09 -120.044174 0.244296 BFGS: 735 15:51:09 -120.047733 0.311810 BFGS: 736 15:51:09 -120.052653 0.385630 BFGS: 737 15:51:09 -120.058807 0.464560 BFGS: 738 15:51:09 -120.065858 0.548100 BFGS: 739 15:51:09 -120.073529 0.635782 BFGS: 740 15:51:10 -120.081641 0.726282 BFGS: 741 15:51:10 -120.090070 0.819042 BFGS: 742 15:51:10 -120.098739 0.913254 BFGS: 743 15:51:10 -120.011118 3.775169 BFGS: 744 15:51:10 -120.107066 2.122802 BFGS: 745 15:51:10 -120.114825 0.874007 BFGS: 746 15:51:10 -120.123555 0.821594 BFGS: 747 15:51:10 -120.131212 0.581491 BFGS: 748 15:51:10 -120.137833 0.519635 BFGS: 749 15:51:10 -120.143867 0.446307 BFGS: 750 15:51:10 -120.149229 0.425384 BFGS: 751 15:51:10 -120.153459 0.426898 BFGS: 752 15:51:10 -120.156739 0.272536 BFGS: 753 15:51:10 -120.158993 0.249814 BFGS: 754 15:51:10 -120.160056 0.128412 BFGS: 755 15:51:10 -120.160201 0.082274 BFGS: 756 15:51:10 -120.160341 0.078846 BFGS: 757 15:51:10 -120.160447 0.076967 BFGS: 758 15:51:11 -120.160476 0.074303 BFGS: 759 15:51:11 -120.160493 0.072305 BFGS: 760 15:51:11 -120.160502 0.071699 BFGS: 761 15:51:11 -120.160510 0.071696 BFGS: 762 15:51:11 -120.160514 0.072357 BFGS: 763 15:51:11 -120.160518 0.073370 BFGS: 764 15:51:11 -120.160520 0.073678 BFGS: 765 15:51:11 -120.160526 0.079880 BFGS: 766 15:51:11 -120.160533 0.092152 BFGS: 767 15:51:11 -120.160559 0.120555 BFGS: 768 15:51:11 -120.160616 0.157811 BFGS: 769 15:51:11 -120.160771 0.218259 BFGS: 770 15:51:11 -120.161163 0.308785 BFGS: 771 15:51:11 -120.162197 0.450967 BFGS: 772 15:51:11 -120.163677 0.558794 BFGS: 773 15:51:11 -120.165378 0.631684 BFGS: 774 15:51:11 -120.167254 0.686562 BFGS: 775 15:51:12 -120.169255 0.731248 BFGS: 776 15:51:12 -120.171340 0.769789 BFGS: 777 15:51:12 -120.173472 0.804992 BFGS: 778 15:51:12 -120.175757 0.834522 BFGS: 779 15:51:12 -120.178276 0.859441 BFGS: 780 15:51:12 -120.181047 0.880045 BFGS: 781 15:51:12 -120.184062 0.896397 BFGS: 782 15:51:12 -120.187298 0.908631 BFGS: 783 15:51:12 -120.190728 0.916999 BFGS: 784 15:51:12 -120.194327 0.921840 BFGS: 785 15:51:12 -120.198068 0.923529 BFGS: 786 15:51:12 -120.201929 0.922438 BFGS: 787 15:51:12 -120.205889 0.918920 BFGS: 788 15:51:12 -120.209929 0.913297 BFGS: 789 15:51:12 -120.214033 0.905860 BFGS: 790 15:51:12 -120.218187 0.896874 BFGS: 791 15:51:12 -120.222377 0.886573 BFGS: 792 15:51:12 -120.226592 0.875174 BFGS: 793 15:51:12 -120.230823 0.862873 BFGS: 794 15:51:12 -120.235062 0.849848 BFGS: 795 15:51:13 -120.239301 0.836266 BFGS: 796 15:51:13 -120.243534 0.822279 BFGS: 797 15:51:13 -120.247756 0.808031 BFGS: 798 15:51:13 -120.251962 0.793651 BFGS: 799 15:51:13 -120.256148 0.779262 BFGS: 800 15:51:13 -120.260312 0.764971 BFGS: 801 15:51:13 -120.264451 0.750884 BFGS: 802 15:51:13 -120.268564 0.737075 BFGS: 803 15:51:13 -120.272649 0.723648 BFGS: 804 15:51:13 -120.276705 0.710595 BFGS: 805 15:51:13 -120.280734 0.698141 BFGS: 806 15:51:13 -120.284734 0.685858 BFGS: 807 15:51:13 -120.288709 0.675055 BFGS: 808 15:51:13 -120.292651 0.661988 BFGS: 809 15:51:13 -120.296592 0.658356 BFGS: 810 15:51:13 -120.300403 0.621316 BFGS: 811 15:51:13 -120.304142 0.571429 BFGS: 812 15:51:13 -120.308127 0.570624 BFGS: 813 15:51:13 -120.312457 0.617144 BFGS: 814 15:51:13 -120.316297 0.577044 BFGS: 815 15:51:13 -120.320135 0.538352 BFGS: 816 15:51:13 -120.323978 0.507038 BFGS: 817 15:51:13 -120.327849 0.478286 BFGS: 818 15:51:13 -120.331800 0.486115 BFGS: 819 15:51:13 -120.335962 0.913253 BFGS: 820 15:51:13 -120.342272 0.395169 BFGS: 821 15:51:13 -120.347569 0.312331 BFGS: 822 15:51:14 -120.352324 0.338495 BFGS: 823 15:51:14 -120.356702 0.382353 BFGS: 824 15:51:14 -120.360812 0.424629 BFGS: 825 15:51:14 -120.364724 0.483877 BFGS: 826 15:51:14 -120.368488 0.541484 BFGS: 827 15:51:14 -120.372135 0.595109 BFGS: 828 15:51:14 -120.375689 0.644115 BFGS: 829 15:51:14 -120.379168 0.689843 BFGS: 830 15:51:14 -120.382585 0.731752 BFGS: 831 15:51:14 -120.385950 0.771170 BFGS: 832 15:51:14 -120.389269 0.807335 BFGS: 833 15:51:14 -120.392550 0.841711 BFGS: 834 15:51:14 -120.395797 0.873126 BFGS: 835 15:51:14 -120.399013 0.903459 BFGS: 836 15:51:14 -120.402202 0.930797 BFGS: 837 15:51:14 -120.405366 0.957948 BFGS: 838 15:51:14 -120.408508 0.982525 BFGS: 839 15:51:14 -120.411635 1.013794 BFGS: 840 15:51:14 -120.414762 1.033500 BFGS: 841 15:51:14 -120.417883 1.055785 BFGS: 842 15:51:14 -120.420994 1.073488 BFGS: 843 15:51:14 -120.424084 1.092660 BFGS: 844 15:51:14 -120.427154 1.105935 BFGS: 845 15:51:14 -120.430207 1.126443 BFGS: 846 15:51:14 -120.433244 1.136267 BFGS: 847 15:51:14 -120.436266 1.159405 BFGS: 848 15:51:14 -120.439275 1.165988 BFGS: 849 15:51:14 -120.442269 1.188062 BFGS: 850 15:51:14 -120.445253 1.196232 BFGS: 851 15:51:14 -120.448225 1.213973 BFGS: 852 15:51:15 -120.451188 1.223969 BFGS: 853 15:51:15 -120.454142 1.238657 BFGS: 854 15:51:15 -120.457088 1.249043 BFGS: 855 15:51:15 -120.460025 1.261840 BFGS: 856 15:51:15 -120.462956 1.271892 BFGS: 857 15:51:15 -120.465880 1.284789 BFGS: 858 15:51:15 -120.468801 1.297820 BFGS: 859 15:51:15 -120.471720 1.309178 BFGS: 860 15:51:15 -120.474636 1.319409 BFGS: 861 15:51:15 -120.477549 1.328934 BFGS: 862 15:51:15 -120.480458 1.337450 BFGS: 863 15:51:15 -120.483365 1.345474 BFGS: 864 15:51:15 -120.486267 1.352642 BFGS: 865 15:51:15 -120.489166 1.359419 BFGS: 866 15:51:15 -120.492062 1.365447 BFGS: 867 15:51:15 -120.494954 1.371159 BFGS: 868 15:51:15 -120.497841 1.376185 BFGS: 869 15:51:15 -120.500725 1.380973 BFGS: 870 15:51:15 -120.503605 1.385101 BFGS: 871 15:51:15 -120.506480 1.389078 BFGS: 872 15:51:15 -120.509351 1.392384 BFGS: 873 15:51:15 -120.512218 1.395659 BFGS: 874 15:51:15 -120.515081 1.398194 BFGS: 875 15:51:16 -120.517939 1.400879 BFGS: 876 15:51:16 -120.520792 1.402657 BFGS: 877 15:51:16 -120.523642 1.404896 BFGS: 878 15:51:16 -120.526488 1.405870 BFGS: 879 15:51:16 -120.529329 1.407875 BFGS: 880 15:51:16 -120.532167 1.407845 BFGS: 881 15:51:16 -120.535000 1.410018 BFGS: 882 15:51:16 -120.537831 1.408482 BFGS: 883 15:51:16 -120.540656 1.411689 BFGS: 884 15:51:16 -120.543479 1.407482 BFGS: 885 15:51:16 -120.546296 1.413413 BFGS: 886 15:51:16 -120.549111 1.404744 BFGS: 887 15:51:16 -120.551918 1.414495 BFGS: 888 15:51:16 -120.554725 1.402807 BFGS: 889 15:51:16 -120.557523 1.411876 BFGS: 890 15:51:16 -120.560321 1.402764 BFGS: 891 15:51:16 -120.563112 1.407737 BFGS: 892 15:51:16 -120.565902 1.401621 BFGS: 893 15:51:16 -120.568687 1.403809 BFGS: 894 15:51:16 -120.571470 1.399092 BFGS: 895 15:51:16 -120.574248 1.399849 BFGS: 896 15:51:16 -120.577025 1.395579 BFGS: 897 15:51:16 -120.579797 1.395615 BFGS: 898 15:51:17 -120.582567 1.391319 BFGS: 899 15:51:17 -120.585333 1.391028 BFGS: 900 15:51:17 -120.588097 1.386418 BFGS: 901 15:51:17 -120.590856 1.386096 BFGS: 902 15:51:17 -120.593615 1.380915 BFGS: 903 15:51:17 -120.596368 1.380879 BFGS: 904 15:51:17 -120.599120 1.374793 BFGS: 905 15:51:17 -120.601867 1.375483 BFGS: 906 15:51:17 -120.604614 1.367982 BFGS: 907 15:51:17 -120.607353 1.370071 BFGS: 908 15:51:17 -120.610095 1.360363 BFGS: 909 15:51:17 -120.612827 1.364812 BFGS: 910 15:51:17 -120.614960 1.352101 BFGS: 911 15:51:17 -120.617931 1.218589 BFGS: 912 15:51:17 -120.620783 1.188707 BFGS: 913 15:51:17 -120.623588 1.110642 BFGS: 914 15:51:17 -120.626276 1.090256 BFGS: 915 15:51:17 -120.628963 1.046807 BFGS: 916 15:51:17 -120.631544 1.037979 BFGS: 917 15:51:17 -120.634137 1.017048 BFGS: 918 15:51:17 -120.636632 1.005307 BFGS: 919 15:51:17 -120.639149 0.983247 BFGS: 920 15:51:17 -120.641560 0.969338 BFGS: 921 15:51:17 -120.644013 0.944595 BFGS: 922 15:51:17 -120.646339 0.929116 BFGS: 923 15:51:17 -120.648721 0.901975 BFGS: 924 15:51:18 -120.650972 0.883459 BFGS: 925 15:51:18 -120.653258 0.856600 BFGS: 926 15:51:18 -120.655448 0.833305 BFGS: 927 15:51:18 -120.657633 0.807821 BFGS: 928 15:51:18 -120.659752 0.780054 BFGS: 929 15:51:18 -120.661622 0.761836 BFGS: 930 15:51:18 -120.664586 0.691297 BFGS: 931 15:51:18 -120.668798 0.601984 BFGS: 932 15:51:18 -120.673894 0.440135 BFGS: 933 15:51:18 -120.678772 0.281506 BFGS: 934 15:51:18 -120.681729 0.431092 BFGS: 935 15:51:18 -120.682166 0.177192 BFGS: 936 15:51:18 -120.682826 0.303018 BFGS: 937 15:51:18 -120.684463 0.358689 BFGS: 938 15:51:18 -120.686108 0.529676 BFGS: 939 15:51:18 -120.688617 0.554414 BFGS: 940 15:51:18 -120.690755 0.526890 BFGS: 941 15:51:18 -120.692776 0.475397 BFGS: 942 15:51:18 -120.694656 0.416131 BFGS: 943 15:51:18 -120.696415 0.358102 BFGS: 944 15:51:18 -120.698031 0.305080 BFGS: 945 15:51:18 -120.699505 0.262306 BFGS: 946 15:51:18 -120.700824 0.235172 BFGS: 947 15:51:18 -120.701990 0.233244 BFGS: 948 15:51:18 -120.703001 0.262948 BFGS: 949 15:51:18 -120.703864 0.293897 BFGS: 950 15:51:18 -120.704588 0.324585 BFGS: 951 15:51:18 -120.705191 0.354739 BFGS: 952 15:51:18 -120.705694 0.382864 BFGS: 953 15:51:18 -120.706130 0.408674 BFGS: 954 15:51:18 -120.706536 0.429611 BFGS: 955 15:51:18 -120.706961 0.447815 BFGS: 956 15:51:18 -120.707447 0.460675 BFGS: 957 15:51:18 -120.708036 0.461456 BFGS: 958 15:51:18 -120.708763 0.442835 BFGS: 959 15:51:18 -120.709673 0.398216 BFGS: 960 15:51:18 -120.710843 0.283782 BFGS: 961 15:51:18 -120.711670 0.092085 BFGS: 962 15:51:18 -120.711865 0.030202 BFGS: 963 15:51:18 -120.711939 0.013661 BFGS: 964 15:51:19 -120.711942 0.004214 BFGS: 965 15:51:19 -120.711943 0.001544 BFGS: 966 15:51:19 -120.711943 0.001329 BFGS: 967 15:51:19 -120.711943 0.000212 BFGS: 968 15:51:19 -120.711943 0.000596 BFGS: 969 15:51:19 -120.711943 0.000110 BFGS: 970 15:51:19 -120.711943 0.000005 BFGS: 971 15:51:19 -120.711943 0.000003 BFGS: 972 15:51:19 -120.711943 0.000000 BFGS: 973 15:51:19 -120.711943 0.000000 BFGS: 974 15:51:19 -120.711943 0.000000 BFGS: 975 15:51:19 -120.711943 0.000000 BFGS: 976 15:51:19 -120.711943 0.000000 Minimization converged after 976 steps. Maximum force component: 2.3965815436777925e-09 eV/Angstrom Maximum stress component: 2.8274605361772593e-11 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 = [[0.34114979 0.66303323 0.00455792] [0.15885021 0.33696677 0.50455792] [0.65885021 0.16303323 0.49544208] [0.84114979 0.83696677 0.99544208] [0.65885021 0.33696677 0.99544208] [0.84114979 0.66303323 0.49544208] [0.34114979 0.83696677 0.50455792] [0.15885021 0.16303323 0.00455792] [0.24672625 0.49898024 0.11436959] [0.25327375 0.50101976 0.61436959] [0.75327375 0.99898024 0.38563041] [0.74672625 0.00101976 0.88563041] [0.75327375 0.50101976 0.88563041] [0.74672625 0.49898024 0.38563041] [0.24672625 0.00101976 0.61436959] [0.25327375 0.99898024 0.11436959] [0.28136106 0.38256259 0.16962738] [0.21863894 0.61743741 0.66962738] [0.71863894 0.88256259 0.33037262] [0.78136106 0.11743741 0.83037262] [0.71863894 0.61743741 0.83037262] [0.78136106 0.38256259 0.33037262] [0.28136106 0.11743741 0.66962738] [0.21863894 0.88256259 0.16962738] [0.79391155 0.83039986 0.29220288] [0.70608845 0.16960014 0.79220288] [0.20608845 0.33039986 0.20779712] [0.29391155 0.66960014 0.70779712] [0.20608845 0.16960014 0.70779712] [0.29391155 0.83039986 0.20779712] [0.79391155 0.66960014 0.79220288] [0.70608845 0.33039986 0.29220288]] cellpar = Cell([[13.33236218350281, -3.8439422037412695e-36, 0.0], [2.5127633709715434e-35, 8.15165356170946, 0.0], [0.0, 0.0, 6.3309751692352805]]) forces = [[-4.76390459e-10 -8.87250134e-10 -8.03746389e-10] [ 4.76390459e-10 8.87250134e-10 -8.03746389e-10] [ 4.76390459e-10 -8.87250134e-10 8.03746389e-10] [-4.76390459e-10 8.87250134e-10 8.03746389e-10] [ 4.76390459e-10 8.87250134e-10 8.03746389e-10] [-4.76390459e-10 -8.87250134e-10 8.03746389e-10] [-4.76390459e-10 8.87250134e-10 -8.03746389e-10] [ 4.76390459e-10 -8.87250134e-10 -8.03746389e-10] [ 2.32631066e-09 -2.57226370e-10 8.75020760e-10] [-2.32631066e-09 2.57226370e-10 8.75020760e-10] [-2.32631066e-09 -2.57226370e-10 -8.75020760e-10] [ 2.32631066e-09 2.57226370e-10 -8.75020760e-10] [-2.32631066e-09 2.57226370e-10 -8.75020760e-10] [ 2.32631066e-09 -2.57226370e-10 -8.75020760e-10] [ 2.32631066e-09 2.57226370e-10 8.75020760e-10] [-2.32631066e-09 -2.57226370e-10 8.75020760e-10] [-2.39658154e-09 -4.84233516e-10 -6.15298410e-10] [ 2.39658154e-09 4.84233516e-10 -6.15298410e-10] [ 2.39658154e-09 -4.84233516e-10 6.15298410e-10] [-2.39658154e-09 4.84233516e-10 6.15298410e-10] [ 2.39658154e-09 4.84233516e-10 6.15298410e-10] [-2.39658154e-09 -4.84233516e-10 6.15298410e-10] [-2.39658154e-09 4.84233516e-10 -6.15298410e-10] [ 2.39658154e-09 -4.84233516e-10 -6.15298410e-10] [-1.27987277e-09 6.65428024e-10 -5.44024045e-10] [ 1.27987277e-09 -6.65428024e-10 -5.44024045e-10] [ 1.27987277e-09 6.65428024e-10 5.44024045e-10] [-1.27987277e-09 -6.65428024e-10 5.44024045e-10] [ 1.27987277e-09 -6.65428024e-10 5.44024045e-10] [-1.27987277e-09 6.65428024e-10 5.44024045e-10] [-1.27987277e-09 -6.65428024e-10 -5.44024045e-10] [ 1.27987277e-09 6.65428024e-10 -5.44024045e-10]] stress = [ 2.82746054e-11 3.06880229e-12 8.32673314e-12 0.00000000e+00 0.00000000e+00 -8.36207079e-47] energy per atom = -3.7722482123878422 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0