element(s): ['Cu', 'N'] AFLOW prototype label: AB6_oP28_62_c_6c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.6426', '0.22906191', '0.67342735', '0.39489377', '0.41832873', '0.81237187', '0.33120003', '0.74687467', '0.41105872', '0.67853246', '0.49582547', '0.52159726', '0.65052331', '0.46984532', '0.75954144', '0.41748666', '0.85811119'] model name: MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'N', 'N', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.39489377 0.25 0.41832873] [0.81237187 0.25 0.33120003] [0.74687467 0.25 0.41105872] [0.67853246 0.25 0.49582547] [0.52159726 0.25 0.65052331] [0.46984532 0.25 0.75954144] [0.41748666 0.25 0.85811119]] spacegroup = 62 cell = [[13.6426, 0, 0], [0, 3.125, 0], [0, 0, 9.1873]] ========================================= Step Time Energy fmax BFGS: 0 13:00:13 -54.079187 10.045701 BFGS: 1 13:00:13 -55.424131 10.426287 BFGS: 2 13:00:13 -55.128289 5.774363 BFGS: 3 13:00:13 -55.645613 5.466662 BFGS: 4 13:00:13 -56.631753 3.868000 BFGS: 5 13:00:14 -56.261776 9.848101 BFGS: 6 13:00:14 -56.689702 15.576306 BFGS: 7 13:00:14 -56.361314 6.025915 BFGS: 8 13:00:14 -57.431718 3.038694 BFGS: 9 13:00:14 -57.762882 4.695947 BFGS: 10 13:00:15 -57.851264 13.122227 BFGS: 11 13:00:15 -58.402762 3.701339 BFGS: 12 13:00:15 -58.865467 3.867033 BFGS: 13 13:00:15 -59.896513 3.512322 BFGS: 14 13:00:15 -60.753128 8.775889 BFGS: 15 13:00:16 -61.644721 13.097681 BFGS: 16 13:00:16 -62.501824 17.147952 BFGS: 17 13:00:16 -63.190714 20.588166 BFGS: 18 13:00:16 -63.835587 21.248124 BFGS: 19 13:00:16 -64.442157 21.312636 BFGS: 20 13:00:16 -65.091287 13.577762 BFGS: 21 13:00:17 -65.610246 9.830229 BFGS: 22 13:00:17 -66.060180 10.028483 BFGS: 23 13:00:17 -66.556142 8.607102 BFGS: 24 13:00:17 -67.008840 8.078989 BFGS: 25 13:00:17 -67.455215 7.545086 BFGS: 26 13:00:18 -67.892256 6.958738 BFGS: 27 13:00:18 -68.332674 6.281423 BFGS: 28 13:00:18 -68.706031 5.418776 BFGS: 29 13:00:18 -69.077414 4.966676 BFGS: 30 13:00:18 -69.464139 4.216233 BFGS: 31 13:00:19 -69.833507 3.439755 BFGS: 32 13:00:19 -70.166400 3.601251 BFGS: 33 13:00:19 -70.507367 3.731427 BFGS: 34 13:00:19 -70.854197 4.058142 BFGS: 35 13:00:19 -71.187920 4.496935 BFGS: 36 13:00:19 -71.521051 4.796308 BFGS: 37 13:00:20 -71.853292 4.060204 BFGS: 38 13:00:20 -72.186976 4.063772 BFGS: 39 13:00:20 -72.504066 3.283595 BFGS: 40 13:00:20 -72.829604 3.315089 BFGS: 41 13:00:20 -73.144763 3.317935 BFGS: 42 13:00:21 -73.477698 4.096164 BFGS: 43 13:00:21 -73.798088 3.874680 BFGS: 44 13:00:21 -74.134603 4.460004 BFGS: 45 13:00:21 -74.464291 4.479955 BFGS: 46 13:00:21 -74.803639 4.689558 BFGS: 47 13:00:21 -75.139393 5.498156 BFGS: 48 13:00:22 -75.481265 5.657834 BFGS: 49 13:00:22 -75.819989 6.307896 BFGS: 50 13:00:22 -76.161216 6.216679 BFGS: 51 13:00:22 -76.483662 6.578555 BFGS: 52 13:00:22 -76.800192 6.333042 BFGS: 53 13:00:23 -77.106323 6.572843 BFGS: 54 13:00:23 -77.413530 6.248604 BFGS: 55 13:00:23 -77.753457 6.967939 BFGS: 56 13:00:23 -78.327322 6.205599 BFGS: 57 13:00:23 -78.718511 6.586444 BFGS: 58 13:00:23 -79.201600 3.601124 BFGS: 59 13:00:24 -79.600680 2.935344 BFGS: 60 13:00:24 -79.983845 3.402182 BFGS: 61 13:00:24 -80.348840 3.150102 BFGS: 62 13:00:24 -80.686904 3.443783 BFGS: 63 13:00:24 -81.008767 3.472546 BFGS: 64 13:00:25 -81.294210 3.527662 BFGS: 65 13:00:25 -81.555608 3.566443 BFGS: 66 13:00:25 -81.782991 3.515622 BFGS: 67 13:00:25 -81.994231 3.448247 BFGS: 68 13:00:25 -82.185387 3.340271 BFGS: 69 13:00:26 -82.365496 3.231040 BFGS: 70 13:00:26 -82.534506 3.118772 BFGS: 71 13:00:26 -82.697248 3.022808 BFGS: 72 13:00:26 -82.854798 2.944174 BFGS: 73 13:00:26 -83.009833 2.896403 BFGS: 74 13:00:26 -83.163434 3.000581 BFGS: 75 13:00:27 -83.317150 3.099158 BFGS: 76 13:00:27 -83.471866 3.194741 BFGS: 77 13:00:27 -83.628424 3.284348 BFGS: 78 13:00:27 -83.786577 3.374315 BFGS: 79 13:00:27 -83.951102 3.461675 BFGS: 80 13:00:28 -84.126823 3.538485 BFGS: 81 13:00:28 -84.318279 3.698735 BFGS: 82 13:00:28 -84.528168 3.850547 BFGS: 83 13:00:28 -84.757689 3.986465 BFGS: 84 13:00:28 -85.004052 4.111499 BFGS: 85 13:00:29 -85.266911 4.412393 BFGS: 86 13:00:29 -85.605809 5.181024 BFGS: 87 13:00:29 -86.065177 4.542935 BFGS: 88 13:00:29 -86.388448 4.990561 BFGS: 89 13:00:29 -86.684675 5.385769 BFGS: 90 13:00:29 -86.960199 5.782554 BFGS: 91 13:00:30 -87.222355 6.181134 BFGS: 92 13:00:30 -87.475630 6.539767 BFGS: 93 13:00:30 -87.734313 6.884778 BFGS: 94 13:00:30 -88.067300 6.977043 BFGS: 95 13:00:30 -88.390120 6.721966 BFGS: 96 13:00:31 -88.678207 6.722505 BFGS: 97 13:00:31 -88.956841 6.722544 BFGS: 98 13:00:31 -89.228759 6.838725 BFGS: 99 13:00:31 -89.494427 6.948479 BFGS: 100 13:00:31 -89.753303 7.082516 BFGS: 101 13:00:31 -90.006304 7.172145 BFGS: 102 13:00:32 -90.253114 7.266766 BFGS: 103 13:00:32 -90.494448 7.305879 BFGS: 104 13:00:32 -90.731328 7.343415 BFGS: 105 13:00:32 -90.964025 7.234636 BFGS: 106 13:00:32 -91.192324 7.173599 BFGS: 107 13:00:33 -91.417984 7.009933 BFGS: 108 13:00:33 -91.639983 6.869892 BFGS: 109 13:00:33 -91.858775 6.644666 BFGS: 110 13:00:33 -92.073643 6.429701 BFGS: 111 13:00:33 -92.285235 6.133557 BFGS: 112 13:00:34 -92.493669 5.838500 BFGS: 113 13:00:34 -92.699038 5.469680 BFGS: 114 13:00:34 -92.895980 5.129200 BFGS: 115 13:00:34 -93.076248 4.817656 BFGS: 116 13:00:34 -93.247419 4.535228 BFGS: 117 13:00:34 -93.409386 4.104648 BFGS: 118 13:00:35 -93.561716 3.761561 BFGS: 119 13:00:35 -93.703715 3.282252 BFGS: 120 13:00:35 -93.835349 3.267227 BFGS: 121 13:00:35 -93.955685 2.663723 BFGS: 122 13:00:35 -94.066177 2.797933 BFGS: 123 13:00:35 -94.167718 2.007674 BFGS: 124 13:00:36 -94.282795 2.049869 BFGS: 125 13:00:36 -94.327423 2.089756 BFGS: 126 13:00:36 -94.397144 5.208186 BFGS: 127 13:00:36 -94.490010 2.579745 BFGS: 128 13:00:36 -94.608860 4.307581 BFGS: 129 13:00:36 -94.709439 4.860868 BFGS: 130 13:00:36 -94.801231 4.581474 BFGS: 131 13:00:37 -94.887952 3.852425 BFGS: 132 13:00:37 -94.969013 2.960710 BFGS: 133 13:00:37 -95.045301 2.046850 BFGS: 134 13:00:37 -95.118123 1.635142 BFGS: 135 13:00:37 -95.188912 2.523734 BFGS: 136 13:00:37 -95.258925 3.572569 BFGS: 137 13:00:38 -95.328988 4.852495 BFGS: 138 13:00:38 -95.410659 5.066885 BFGS: 139 13:00:38 -95.508184 5.564762 BFGS: 140 13:00:38 -95.619029 5.102644 BFGS: 141 13:00:38 -95.723154 5.499984 BFGS: 142 13:00:38 -95.817533 3.220922 BFGS: 143 13:00:39 -95.885919 2.112820 BFGS: 144 13:00:39 -95.972814 2.277621 BFGS: 145 13:00:39 -96.041548 2.665571 BFGS: 146 13:00:39 -96.120673 6.031657 BFGS: 147 13:00:39 -96.319462 5.758890 BFGS: 148 13:00:39 -96.526756 5.230730 BFGS: 149 13:00:39 -96.716034 3.526484 BFGS: 150 13:00:40 -97.061491 4.294938 BFGS: 151 13:00:40 -97.406752 5.183677 BFGS: 152 13:00:40 -97.841002 7.079472 BFGS: 153 13:00:40 -98.615019 7.456898 BFGS: 154 13:00:40 -99.168711 7.518855 BFGS: 155 13:00:40 -99.396562 9.156005 BFGS: 156 13:00:41 -99.936484 7.490734 BFGS: 157 13:00:41 -100.341699 6.650229 BFGS: 158 13:00:41 -100.725126 5.792923 BFGS: 159 13:00:41 -101.118850 4.088267 BFGS: 160 13:00:41 -101.536307 3.308438 BFGS: 161 13:00:41 -101.664164 5.272374 BFGS: 162 13:00:42 -102.192927 3.231514 BFGS: 163 13:00:42 -102.635228 3.531170 BFGS: 164 13:00:42 -103.027750 3.888950 BFGS: 165 13:00:42 -103.413237 4.097972 BFGS: 166 13:00:42 -103.744029 4.277380 BFGS: 167 13:00:42 -104.082881 4.475336 BFGS: 168 13:00:42 -104.399626 4.596577 BFGS: 169 13:00:43 -104.617257 10.489120 BFGS: 170 13:00:43 -104.829943 3.260852 BFGS: 171 13:00:43 -105.003154 2.165315 BFGS: 172 13:00:43 -105.138595 3.599875 BFGS: 173 13:00:43 -105.265232 2.305730 BFGS: 174 13:00:43 -105.353796 2.107544 BFGS: 175 13:00:44 -105.420564 2.224238 BFGS: 176 13:00:44 -105.484836 2.573196 BFGS: 177 13:00:44 -105.545321 2.948181 BFGS: 178 13:00:44 -105.609267 2.962888 BFGS: 179 13:00:44 -105.673362 2.979505 BFGS: 180 13:00:44 -105.740377 2.815667 BFGS: 181 13:00:44 -105.807958 2.667741 BFGS: 182 13:00:45 -105.877985 2.458974 BFGS: 183 13:00:45 -105.948953 2.279935 BFGS: 184 13:00:45 -106.022853 2.108584 BFGS: 185 13:00:45 -106.097302 2.040772 BFGS: 186 13:00:45 -106.175305 2.134674 BFGS: 187 13:00:45 -106.253547 2.205515 BFGS: 188 13:00:46 -106.334457 2.261110 BFGS: 189 13:00:46 -106.413147 2.292007 BFGS: 190 13:00:46 -106.492868 2.311721 BFGS: 191 13:00:46 -106.569900 2.306834 BFGS: 192 13:00:46 -106.647666 2.301197 BFGS: 193 13:00:46 -106.734621 3.365554 BFGS: 194 13:00:46 -106.820152 4.629555 BFGS: 195 13:00:47 -106.891361 6.302742 BFGS: 196 13:00:47 -107.005838 3.593087 BFGS: 197 13:00:47 -107.092997 2.681839 BFGS: 198 13:00:47 -107.158548 2.590274 BFGS: 199 13:00:47 -107.214153 2.534016 BFGS: 200 13:00:47 -107.262990 2.592280 BFGS: 201 13:00:48 -107.306372 2.866417 BFGS: 202 13:00:48 -107.344322 3.061445 BFGS: 203 13:00:48 -107.376582 3.098361 BFGS: 204 13:00:48 -107.402480 2.876996 BFGS: 205 13:00:48 -107.421526 2.377074 BFGS: 206 13:00:48 -107.433690 1.571895 BFGS: 207 13:00:49 -107.440182 0.823401 BFGS: 208 13:00:49 -107.446389 1.106333 BFGS: 209 13:00:49 -107.460808 1.408303 BFGS: 210 13:00:49 -107.480261 2.212821 BFGS: 211 13:00:49 -107.533044 2.830630 BFGS: 212 13:00:49 -107.632388 2.520657 BFGS: 213 13:00:49 -107.768685 3.716382 BFGS: 214 13:00:50 -107.817477 6.973576 BFGS: 215 13:00:50 -107.878996 1.714685 BFGS: 216 13:00:50 -107.905239 3.982101 BFGS: 217 13:00:50 -107.924173 1.304981 BFGS: 218 13:00:50 -107.934333 1.474331 BFGS: 219 13:00:50 -107.946568 1.050471 BFGS: 220 13:00:51 -107.952236 0.554575 BFGS: 221 13:00:51 -107.953608 0.732826 BFGS: 222 13:00:51 -107.956950 0.612064 BFGS: 223 13:00:51 -107.958302 0.419586 BFGS: 224 13:00:51 -107.959687 0.400766 BFGS: 225 13:00:51 -107.963204 0.655135 BFGS: 226 13:00:51 -107.965439 0.760632 BFGS: 227 13:00:52 -107.968285 0.663315 BFGS: 228 13:00:52 -107.969553 0.527222 BFGS: 229 13:00:52 -107.972239 0.443599 BFGS: 230 13:00:52 -107.974186 0.505461 BFGS: 231 13:00:52 -107.981058 0.520529 BFGS: 232 13:00:52 -107.982703 0.359272 BFGS: 233 13:00:53 -107.983604 0.350546 BFGS: 234 13:00:53 -107.983932 0.353639 BFGS: 235 13:00:53 -107.984463 0.428509 BFGS: 236 13:00:53 -107.984971 0.479764 BFGS: 237 13:00:53 -107.986931 0.597379 BFGS: 238 13:00:53 -107.990245 0.674806 BFGS: 239 13:00:53 -107.995436 0.612981 BFGS: 240 13:00:54 -107.998982 0.384960 BFGS: 241 13:00:54 -108.000130 0.224934 BFGS: 242 13:00:54 -108.000400 0.245436 BFGS: 243 13:00:54 -108.000472 0.253187 BFGS: 244 13:00:54 -108.000626 0.294567 BFGS: 245 13:00:54 -108.000716 0.377906 BFGS: 246 13:00:55 -108.001223 0.712509 BFGS: 247 13:00:55 -108.002228 1.128430 BFGS: 248 13:00:55 -108.005191 1.902460 BFGS: 249 13:00:55 -108.012656 3.102408 BFGS: 250 13:00:55 -108.022079 3.901961 BFGS: 251 13:00:55 -108.032213 4.399340 BFGS: 252 13:00:55 -108.042899 4.740959 BFGS: 253 13:00:56 -108.053938 4.990072 BFGS: 254 13:00:56 -108.065116 5.181833 BFGS: 255 13:00:56 -108.076570 5.331222 BFGS: 256 13:00:56 -108.088342 5.432634 BFGS: 257 13:00:56 -108.100446 5.486416 BFGS: 258 13:00:56 -108.110861 5.561596 BFGS: 259 13:00:57 -108.122617 5.844048 BFGS: 260 13:00:57 -108.135677 4.522538 BFGS: 261 13:00:57 -108.150294 1.836494 BFGS: 262 13:00:57 -108.156538 1.006496 BFGS: 263 13:00:57 -108.158723 0.649756 BFGS: 264 13:00:57 -108.159081 0.705997 BFGS: 265 13:00:57 -108.159433 0.830112 BFGS: 266 13:00:58 -108.159955 0.978928 BFGS: 267 13:00:58 -108.162837 1.516542 BFGS: 268 13:00:58 -108.166317 1.812294 BFGS: 269 13:00:58 -108.170112 1.968659 BFGS: 270 13:00:58 -108.174145 2.051530 BFGS: 271 13:00:58 -108.178326 2.088999 BFGS: 272 13:00:59 -108.182587 2.095340 BFGS: 273 13:00:59 -108.186876 2.078971 BFGS: 274 13:00:59 -108.191152 2.045349 BFGS: 275 13:00:59 -108.195382 1.998232 BFGS: 276 13:00:59 -108.199540 1.940324 BFGS: 277 13:00:59 -108.203599 1.875522 BFGS: 278 13:00:59 -108.207661 1.831273 BFGS: 279 13:01:00 -108.212049 1.799113 BFGS: 280 13:01:00 -108.215915 1.671646 BFGS: 281 13:01:00 -108.219714 1.564775 BFGS: 282 13:01:00 -108.223154 1.431826 BFGS: 283 13:01:00 -108.226330 1.301855 BFGS: 284 13:01:00 -108.229154 1.163880 BFGS: 285 13:01:01 -108.231645 1.028284 BFGS: 286 13:01:01 -108.233767 0.891834 BFGS: 287 13:01:01 -108.235528 0.760800 BFGS: 288 13:01:01 -108.236915 0.640012 BFGS: 289 13:01:01 -108.237937 0.558437 BFGS: 290 13:01:01 -108.238600 0.483956 BFGS: 291 13:01:01 -108.238939 0.416481 BFGS: 292 13:01:02 -108.239029 0.405030 BFGS: 293 13:01:02 -108.239096 0.412831 BFGS: 294 13:01:02 -108.239133 0.439269 BFGS: 295 13:01:02 -108.239185 0.546176 BFGS: 296 13:01:02 -108.239213 0.532995 BFGS: 297 13:01:02 -108.239230 0.546570 BFGS: 298 13:01:03 -108.239232 0.544135 BFGS: 299 13:01:03 -108.239233 0.550367 BFGS: 300 13:01:03 -108.239233 0.551935 BFGS: 301 13:01:03 -108.239234 0.559656 BFGS: 302 13:01:03 -108.239235 0.562611 BFGS: 303 13:01:03 -108.239240 0.575445 BFGS: 304 13:01:04 -108.239249 0.586042 BFGS: 305 13:01:04 -108.239279 0.612081 BFGS: 306 13:01:04 -108.239351 0.645955 BFGS: 307 13:01:04 -108.239548 0.706960 BFGS: 308 13:01:04 -108.240054 0.875697 BFGS: 309 13:01:04 -108.241372 1.346364 BFGS: 310 13:01:05 -108.244661 2.037160 BFGS: 311 13:01:05 -108.250566 2.698611 BFGS: 312 13:01:05 -108.259553 3.093639 BFGS: 313 13:01:05 -108.272306 3.305351 BFGS: 314 13:01:05 -108.285302 3.340620 BFGS: 315 13:01:06 -108.297927 3.228908 BFGS: 316 13:01:06 -108.309896 2.997885 BFGS: 317 13:01:06 -108.320788 2.710498 BFGS: 318 13:01:06 -108.330315 2.163398 BFGS: 319 13:01:06 -108.337832 2.225401 BFGS: 320 13:01:06 -108.342652 0.711838 BFGS: 321 13:01:07 -108.346176 0.521322 BFGS: 322 13:01:07 -108.347213 0.262717 BFGS: 323 13:01:07 -108.347360 0.262026 BFGS: 324 13:01:07 -108.348075 0.448337 BFGS: 325 13:01:07 -108.349096 0.521905 BFGS: 326 13:01:07 -108.352033 0.744495 BFGS: 327 13:01:07 -108.347313 0.857391 BFGS: 328 13:01:07 -108.354046 0.374696 BFGS: 329 13:01:08 -108.355106 0.357998 BFGS: 330 13:01:08 -108.357485 0.503725 BFGS: 331 13:01:08 -108.357372 0.268072 BFGS: 332 13:01:08 -108.357779 0.272041 BFGS: 333 13:01:08 -108.353951 0.376016 BFGS: 334 13:01:09 -108.357852 0.263968 BFGS: 335 13:01:09 -108.357893 0.264636 BFGS: 336 13:01:09 -108.358005 0.265949 BFGS: 337 13:01:09 -108.350351 0.895262 BFGS: 338 13:01:09 -108.358060 0.265345 BFGS: 339 13:01:10 -108.358074 0.264215 BFGS: 340 13:01:10 -108.358098 0.261512 BFGS: 341 13:01:10 -108.358110 0.260550 BFGS: 342 13:01:10 -108.357655 0.313711 BFGS: 343 13:01:10 -108.358123 0.260764 BFGS: 344 13:01:10 -108.358134 0.260819 BFGS: 345 13:01:11 -108.348927 0.972727 BFGS: 346 13:01:11 -108.358157 0.262015 BFGS: 347 13:01:11 -108.358168 0.264053 BFGS: 348 13:01:11 -108.358175 0.264302 BFGS: 349 13:01:11 -108.358259 0.266263 BFGS: 350 13:01:12 -108.358350 0.267623 BFGS: 351 13:01:12 -108.358732 0.502966 BFGS: 352 13:01:12 -108.359529 0.844635 BFGS: 353 13:01:12 -108.361702 1.428081 BFGS: 354 13:01:12 -108.365828 2.105353 BFGS: 355 13:01:13 -108.371331 2.672679 BFGS: 356 13:01:13 -108.378123 3.109175 BFGS: 357 13:01:13 -108.385924 3.443638 BFGS: 358 13:01:13 -108.394476 3.700422 BFGS: 359 13:01:13 -108.403588 3.895112 BFGS: 360 13:01:13 -108.413105 4.038860 BFGS: 361 13:01:14 -108.422899 4.140090 BFGS: 362 13:01:14 -108.432863 4.205612 BFGS: 363 13:01:14 -108.442904 4.241134 BFGS: 364 13:01:14 -108.452945 4.251510 BFGS: 365 13:01:14 -108.462921 4.241061 BFGS: 366 13:01:15 -108.472781 4.213554 BFGS: 367 13:01:15 -108.482482 4.172268 BFGS: 368 13:01:15 -108.491994 4.120023 BFGS: 369 13:01:15 -108.501294 4.059222 BFGS: 370 13:01:15 -108.510367 3.991886 BFGS: 371 13:01:16 -108.519202 3.919696 BFGS: 372 13:01:16 -108.527797 3.844028 BFGS: 373 13:01:16 -108.536148 3.766000 BFGS: 374 13:01:16 -108.544259 3.686509 BFGS: 375 13:01:16 -108.552132 3.606264 BFGS: 376 13:01:17 -108.559774 3.525817 BFGS: 377 13:01:17 -108.567190 3.445599 BFGS: 378 13:01:17 -108.574387 3.365935 BFGS: 379 13:01:17 -108.581374 3.287068 BFGS: 380 13:01:17 -108.588157 3.209179 BFGS: 381 13:01:18 -108.594744 3.132395 BFGS: 382 13:01:18 -108.601143 3.056807 BFGS: 383 13:01:18 -108.607362 2.982474 BFGS: 384 13:01:18 -108.613407 2.909432 BFGS: 385 13:01:18 -108.619285 2.837702 BFGS: 386 13:01:18 -108.625003 2.767289 BFGS: 387 13:01:19 -108.630569 2.698192 BFGS: 388 13:01:19 -108.635988 2.630401 BFGS: 389 13:01:19 -108.641266 2.563903 BFGS: 390 13:01:19 -108.646409 2.498683 BFGS: 391 13:01:19 -108.651423 2.434723 BFGS: 392 13:01:20 -108.656314 2.372002 BFGS: 393 13:01:20 -108.661085 2.310504 BFGS: 394 13:01:20 -108.665638 2.246689 BFGS: 395 13:01:20 -108.670401 2.111251 BFGS: 396 13:01:20 -108.674631 2.063795 BFGS: 397 13:01:21 -108.678858 1.987365 BFGS: 398 13:01:21 -108.682797 1.945540 BFGS: 399 13:01:21 -108.686708 1.883975 BFGS: 400 13:01:21 -108.690425 1.842845 BFGS: 401 13:01:21 -108.694104 1.787642 BFGS: 402 13:01:22 -108.697633 1.746751 BFGS: 403 13:01:22 -108.701119 1.694931 BFGS: 404 13:01:22 -108.704479 1.654754 BFGS: 405 13:01:22 -108.707798 1.605076 BFGS: 406 13:01:22 -108.711004 1.566225 BFGS: 407 13:01:22 -108.714173 1.517997 BFGS: 408 13:01:23 -108.717236 1.481134 BFGS: 409 13:01:23 -108.720273 1.433725 BFGS: 410 13:01:23 -108.723204 1.399668 BFGS: 411 13:01:23 -108.726124 1.352218 BFGS: 412 13:01:23 -108.728932 1.322163 BFGS: 413 13:01:23 -108.731750 1.273287 BFGS: 414 13:01:24 -108.734441 1.249061 BFGS: 415 13:01:24 -108.737175 1.196738 BFGS: 416 13:01:24 -108.739753 1.180506 BFGS: 417 13:01:24 -108.742416 1.123452 BFGS: 418 13:01:24 -108.744893 1.114948 BFGS: 419 13:01:24 -108.747482 1.057052 BFGS: 420 13:01:25 -108.749885 1.049994 BFGS: 421 13:01:25 -108.752388 0.999015 BFGS: 422 13:01:25 -108.754744 0.987528 BFGS: 423 13:01:25 -108.757164 0.945480 BFGS: 424 13:01:25 -108.759479 0.929756 BFGS: 425 13:01:26 -108.761598 1.002815 BFGS: 426 13:01:26 -108.763674 1.125223 BFGS: 427 13:01:26 -108.767028 1.107682 BFGS: 428 13:01:26 -108.772971 0.961296 BFGS: 429 13:01:26 -108.783403 0.900910 BFGS: 430 13:01:26 -108.794014 0.788531 BFGS: 431 13:01:27 -108.796991 1.390288 BFGS: 432 13:01:27 -108.798565 0.963696 BFGS: 433 13:01:27 -108.800687 0.306657 BFGS: 434 13:01:27 -108.801910 0.271480 BFGS: 435 13:01:27 -108.803428 0.422610 BFGS: 436 13:01:27 -108.804966 0.454711 BFGS: 437 13:01:28 -108.806575 0.497043 BFGS: 438 13:01:28 -108.808246 0.515587 BFGS: 439 13:01:28 -108.809961 0.512336 BFGS: 440 13:01:28 -108.811698 0.500093 BFGS: 441 13:01:28 -108.813444 0.477836 BFGS: 442 13:01:28 -108.815190 0.450543 BFGS: 443 13:01:28 -108.816928 0.417097 BFGS: 444 13:01:29 -108.818655 0.379855 BFGS: 445 13:01:29 -108.820366 0.341937 BFGS: 446 13:01:29 -108.822058 0.360290 BFGS: 447 13:01:29 -108.823732 0.424533 BFGS: 448 13:01:29 -108.825384 0.527527 BFGS: 449 13:01:29 -108.827019 0.629387 BFGS: 450 13:01:29 -108.829073 0.729318 BFGS: 451 13:01:30 -108.848334 0.972062 BFGS: 452 13:01:30 -108.999084 2.114618 BFGS: 453 13:01:30 -108.991739 2.307051 BFGS: 454 13:01:30 -109.043401 1.005556 BFGS: 455 13:01:30 -109.050876 0.801618 BFGS: 456 13:01:30 -109.053199 0.937231 BFGS: 457 13:01:31 -109.054646 0.902125 BFGS: 458 13:01:31 -109.055999 0.721154 BFGS: 459 13:01:31 -109.057542 0.367317 BFGS: 460 13:01:31 -109.058222 0.369199 BFGS: 461 13:01:31 -109.058397 0.236395 BFGS: 462 13:01:31 -109.058470 0.176357 BFGS: 463 13:01:31 -109.058487 0.118320 BFGS: 464 13:01:32 -109.058506 0.068577 BFGS: 465 13:01:32 -109.058530 0.030318 BFGS: 466 13:01:32 -109.058541 0.041238 BFGS: 467 13:01:32 -109.058546 0.035761 BFGS: 468 13:01:32 -109.058550 0.026066 BFGS: 469 13:01:33 -109.058559 0.015477 BFGS: 470 13:01:33 -109.058571 0.033285 BFGS: 471 13:01:33 -109.058589 0.051288 BFGS: 472 13:01:33 -109.058616 0.062655 BFGS: 473 13:01:33 -109.058665 0.077738 BFGS: 474 13:01:33 -109.058772 0.093222 BFGS: 475 13:01:34 -109.058925 0.116097 BFGS: 476 13:01:34 -109.059096 0.131524 BFGS: 477 13:01:34 -109.059281 0.141905 BFGS: 478 13:01:34 -109.059474 0.148770 BFGS: 479 13:01:34 -109.059672 0.152973 BFGS: 480 13:01:34 -109.059873 0.155023 BFGS: 481 13:01:34 -109.060073 0.155222 BFGS: 482 13:01:35 -109.060271 0.153746 BFGS: 483 13:01:35 -109.060465 0.150691 BFGS: 484 13:01:35 -109.060653 0.146107 BFGS: 485 13:01:35 -109.060834 0.140023 BFGS: 486 13:01:35 -109.061005 0.132474 BFGS: 487 13:01:35 -109.061164 0.123519 BFGS: 488 13:01:36 -109.061311 0.113261 BFGS: 489 13:01:36 -109.061442 0.101870 BFGS: 490 13:01:36 -109.061556 0.092584 BFGS: 491 13:01:36 -109.061653 0.085274 BFGS: 492 13:01:36 -109.061730 0.075005 BFGS: 493 13:01:36 -109.061790 0.061772 BFGS: 494 13:01:36 -109.061833 0.049975 BFGS: 495 13:01:37 -109.061864 0.043063 BFGS: 496 13:01:37 -109.061889 0.032717 BFGS: 497 13:01:37 -109.061914 0.029326 BFGS: 498 13:01:37 -109.061942 0.037301 BFGS: 499 13:01:37 -109.061972 0.050064 BFGS: 500 13:01:37 -109.062004 0.062012 BFGS: 501 13:01:37 -109.062043 0.078921 BFGS: 502 13:01:38 -109.062108 0.198212 BFGS: 503 13:01:38 -109.062167 0.122084 BFGS: 504 13:01:38 -109.062256 0.107646 BFGS: 505 13:01:38 -109.062375 0.137572 BFGS: 506 13:01:38 -109.062522 0.177089 BFGS: 507 13:01:38 -109.062696 0.217534 BFGS: 508 13:01:39 -109.062891 0.253585 BFGS: 509 13:01:39 -109.063099 0.283501 BFGS: 510 13:01:39 -109.063305 0.305774 BFGS: 511 13:01:39 -109.063498 0.320556 BFGS: 512 13:01:39 -109.063671 0.327954 BFGS: 513 13:01:39 -109.063820 0.328855 BFGS: 514 13:01:40 -109.063944 0.324137 BFGS: 515 13:01:40 -109.064046 0.314965 BFGS: 516 13:01:40 -109.064130 0.302506 BFGS: 517 13:01:40 -109.064200 0.287694 BFGS: 518 13:01:40 -109.064259 0.272587 BFGS: 519 13:01:40 -109.064312 0.259140 BFGS: 520 13:01:41 -109.064360 0.248313 BFGS: 521 13:01:41 -109.064407 0.224687 BFGS: 522 13:01:41 -109.064445 0.245257 BFGS: 523 13:01:41 -109.064497 0.160440 BFGS: 524 13:01:41 -109.064533 0.182248 BFGS: 525 13:01:41 -109.064573 0.179338 BFGS: 526 13:01:41 -109.064614 0.179940 BFGS: 527 13:01:42 -109.064664 0.188586 BFGS: 528 13:01:42 -109.064751 0.163947 BFGS: 529 13:01:42 -109.064899 0.152188 BFGS: 530 13:01:42 -109.065143 0.155990 BFGS: 531 13:01:42 -109.065489 0.166475 BFGS: 532 13:01:42 -109.065797 0.176544 BFGS: 533 13:01:43 -109.065853 0.047499 BFGS: 534 13:01:43 -109.065870 0.038595 BFGS: 535 13:01:43 -109.065881 0.068080 BFGS: 536 13:01:43 -109.065887 0.047633 BFGS: 537 13:01:43 -109.065887 0.023850 BFGS: 538 13:01:43 -109.065892 0.007529 BFGS: 539 13:01:43 -109.065892 0.005904 BFGS: 540 13:01:44 -109.065893 0.001107 BFGS: 541 13:01:44 -109.065893 0.000208 BFGS: 542 13:01:44 -109.065893 0.000208 BFGS: 543 13:01:44 -109.065893 0.000104 BFGS: 544 13:01:44 -109.065893 0.000007 BFGS: 545 13:01:44 -109.065893 0.000008 BFGS: 546 13:01:44 -109.065893 0.000003 BFGS: 547 13:01:45 -109.065893 0.000000 BFGS: 548 13:01:45 -109.065893 0.000000 BFGS: 549 13:01:45 -109.065893 0.000000 BFGS: 550 13:01:45 -109.065893 0.000000 BFGS: 551 13:01:45 -109.065893 0.000000 Minimization converged after 551 steps. Maximum force component: 3.4615856547284486e-09 eV/Angstrom Maximum stress component: 2.5509125573180517e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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 = [[0.37036197 0.25 0.54837942] [0.12963803 0.75 0.04837942] [0.62963803 0.75 0.45162058] [0.87036197 0.25 0.95162058] [0.76162831 0.25 0.432783 ] [0.73837169 0.75 0.932783 ] [0.23837169 0.75 0.567217 ] [0.26162831 0.25 0.067217 ] [0.71933266 0.25 0.37351645] [0.78066734 0.75 0.87351645] [0.28066734 0.75 0.62648355] [0.21933266 0.25 0.12648355] [0.67291361 0.25 0.42738835] [0.82708639 0.75 0.92738835] [0.32708639 0.75 0.57261165] [0.17291361 0.25 0.07261165] [0.42762576 0.25 0.67217928] [0.07237424 0.75 0.17217928] [0.57237424 0.75 0.32782072] [0.92762576 0.25 0.82782072] [0.39378618 0.25 0.7409208 ] [0.10621382 0.75 0.2409208 ] [0.60621382 0.75 0.2590792 ] [0.89378618 0.25 0.7590792 ] [0.44339343 0.25 0.78857364] [0.05660657 0.75 0.28857364] [0.55660657 0.75 0.21142636] [0.94339343 0.25 0.71142636]] cellpar = Cell([[18.263141496290334, 2.124940170042532e-35, 0.0], [-2.2684385662500132e-35, 3.6182064713749447, 0.0], [0.0, 0.0, 13.419905988438217]]) forces = [[-1.22866705e-09 -1.42713082e-30 -2.30253057e-10] [ 1.22866705e-09 -1.42713082e-30 -2.30253057e-10] [ 1.22866705e-09 1.42713082e-30 2.30253057e-10] [-1.22866705e-09 1.42713082e-30 2.30253057e-10] [-1.25301081e-09 -4.45978380e-32 -2.72141209e-09] [ 1.25301081e-09 -1.33793514e-31 -2.72141209e-09] [ 1.25301081e-09 1.33793514e-31 2.72141209e-09] [-1.25301081e-09 1.22644055e-31 2.72141209e-09] [ 3.46158565e-09 4.02759975e-45 2.80886454e-09] [-3.46158565e-09 1.14170465e-29 2.80886454e-09] [-3.46158565e-09 -4.02759975e-45 -2.80886454e-09] [ 3.46158565e-09 -2.85426163e-30 -2.80886454e-09] [-2.73727604e-09 -1.14170465e-29 8.69419244e-10] [ 2.73727604e-09 1.14170465e-29 8.69419244e-10] [ 2.73727604e-09 1.14170465e-29 -8.69419244e-10] [-2.73727604e-09 -1.42713082e-29 -8.69419244e-10] [-1.61352838e-09 -5.57472975e-33 1.76403074e-09] [ 1.61352838e-09 1.87736117e-45 1.76403074e-09] [ 1.61352838e-09 -1.11494595e-32 -1.76403074e-09] [-1.61352838e-09 -1.87736117e-45 -1.76403074e-09] [ 2.46430084e-09 4.45978380e-32 -1.07694695e-09] [-2.46430084e-09 2.22989190e-32 -1.07694695e-09] [-2.46430084e-09 -1.11494595e-32 1.07694695e-09] [ 2.46430084e-09 2.86724595e-45 1.07694695e-09] [-1.50806478e-10 -1.75465291e-46 5.00040898e-10] [ 1.50806478e-10 1.75465291e-46 5.00040898e-10] [ 1.50806478e-10 1.75465291e-46 -5.00040898e-10] [-1.50806478e-10 -1.75465291e-46 -5.00040898e-10]] stress = [1.56874062e-12 2.55091256e-11 3.51394402e-12 0.00000000e+00 0.00000000e+00 1.19380008e-32] energy per atom = -3.895210448537668 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0