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_002 ==== 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 09:28:21 -54.079187 10.0457 BFGS: 1 09:28:21 -55.424131 10.4263 BFGS: 2 09:28:21 -55.128289 5.7744 BFGS: 3 09:28:21 -55.645613 5.4667 BFGS: 4 09:28:21 -56.631753 3.8680 BFGS: 5 09:28:22 -56.261776 9.8481 BFGS: 6 09:28:22 -56.689702 15.5763 BFGS: 7 09:28:22 -56.361314 6.0259 BFGS: 8 09:28:22 -57.431718 3.0387 BFGS: 9 09:28:22 -57.762882 4.6959 BFGS: 10 09:28:22 -57.851264 13.1222 BFGS: 11 09:28:22 -58.402762 3.7013 BFGS: 12 09:28:22 -58.865467 3.8670 BFGS: 13 09:28:22 -59.896513 3.5123 BFGS: 14 09:28:22 -60.753128 8.7759 BFGS: 15 09:28:22 -61.644721 13.0977 BFGS: 16 09:28:22 -62.501824 17.1480 BFGS: 17 09:28:22 -63.190714 20.5882 BFGS: 18 09:28:22 -63.835587 21.2481 BFGS: 19 09:28:22 -64.442157 21.3126 BFGS: 20 09:28:22 -65.091287 13.5778 BFGS: 21 09:28:22 -65.610246 9.8302 BFGS: 22 09:28:22 -66.060180 10.0285 BFGS: 23 09:28:22 -66.556142 8.6071 BFGS: 24 09:28:22 -67.008840 8.0790 BFGS: 25 09:28:22 -67.455215 7.5451 BFGS: 26 09:28:22 -67.892256 6.9587 BFGS: 27 09:28:22 -68.332674 6.2814 BFGS: 28 09:28:22 -68.706031 5.4188 BFGS: 29 09:28:22 -69.077414 4.9667 BFGS: 30 09:28:22 -69.464139 4.2162 BFGS: 31 09:28:22 -69.833507 3.4398 BFGS: 32 09:28:22 -70.166400 3.6013 BFGS: 33 09:28:22 -70.507367 3.7314 BFGS: 34 09:28:22 -70.854197 4.0581 BFGS: 35 09:28:22 -71.187920 4.4969 BFGS: 36 09:28:22 -71.521051 4.7963 BFGS: 37 09:28:22 -71.853292 4.0602 BFGS: 38 09:28:22 -72.186976 4.0638 BFGS: 39 09:28:22 -72.504066 3.2836 BFGS: 40 09:28:22 -72.829604 3.3151 BFGS: 41 09:28:22 -73.144763 3.3179 BFGS: 42 09:28:22 -73.477698 4.0962 BFGS: 43 09:28:22 -73.798088 3.8747 BFGS: 44 09:28:22 -74.134603 4.4600 BFGS: 45 09:28:22 -74.464291 4.4800 BFGS: 46 09:28:22 -74.803639 4.6896 BFGS: 47 09:28:22 -75.139393 5.4982 BFGS: 48 09:28:22 -75.481265 5.6578 BFGS: 49 09:28:22 -75.819989 6.3079 BFGS: 50 09:28:22 -76.161216 6.2167 BFGS: 51 09:28:22 -76.483662 6.5786 BFGS: 52 09:28:22 -76.800192 6.3330 BFGS: 53 09:28:22 -77.106323 6.5728 BFGS: 54 09:28:22 -77.413530 6.2486 BFGS: 55 09:28:22 -77.753457 6.9679 BFGS: 56 09:28:22 -78.327322 6.2056 BFGS: 57 09:28:22 -78.718511 6.5864 BFGS: 58 09:28:22 -79.201600 3.6011 BFGS: 59 09:28:22 -79.600680 2.9353 BFGS: 60 09:28:23 -79.983845 3.4022 BFGS: 61 09:28:23 -80.348840 3.1501 BFGS: 62 09:28:23 -80.686904 3.4438 BFGS: 63 09:28:23 -81.008767 3.4725 BFGS: 64 09:28:23 -81.294210 3.5277 BFGS: 65 09:28:23 -81.555608 3.5664 BFGS: 66 09:28:23 -81.782991 3.5156 BFGS: 67 09:28:23 -81.994231 3.4482 BFGS: 68 09:28:23 -82.185387 3.3403 BFGS: 69 09:28:23 -82.365496 3.2310 BFGS: 70 09:28:23 -82.534506 3.1188 BFGS: 71 09:28:23 -82.697248 3.0228 BFGS: 72 09:28:23 -82.854798 2.9442 BFGS: 73 09:28:23 -83.009833 2.8964 BFGS: 74 09:28:23 -83.163434 3.0006 BFGS: 75 09:28:23 -83.317150 3.0992 BFGS: 76 09:28:23 -83.471866 3.1947 BFGS: 77 09:28:23 -83.628424 3.2843 BFGS: 78 09:28:23 -83.786577 3.3743 BFGS: 79 09:28:23 -83.951102 3.4617 BFGS: 80 09:28:23 -84.126823 3.5385 BFGS: 81 09:28:23 -84.318279 3.6987 BFGS: 82 09:28:23 -84.528168 3.8505 BFGS: 83 09:28:23 -84.757689 3.9865 BFGS: 84 09:28:23 -85.004052 4.1115 BFGS: 85 09:28:23 -85.266911 4.4124 BFGS: 86 09:28:23 -85.605809 5.1810 BFGS: 87 09:28:23 -86.065177 4.5429 BFGS: 88 09:28:23 -86.388448 4.9906 BFGS: 89 09:28:23 -86.684675 5.3858 BFGS: 90 09:28:23 -86.960199 5.7826 BFGS: 91 09:28:23 -87.222355 6.1811 BFGS: 92 09:28:23 -87.475630 6.5398 BFGS: 93 09:28:23 -87.734313 6.8848 BFGS: 94 09:28:23 -88.067300 6.9770 BFGS: 95 09:28:23 -88.390120 6.7220 BFGS: 96 09:28:23 -88.678207 6.7225 BFGS: 97 09:28:23 -88.956841 6.7225 BFGS: 98 09:28:23 -89.228759 6.8387 BFGS: 99 09:28:23 -89.494427 6.9485 BFGS: 100 09:28:23 -89.753303 7.0825 BFGS: 101 09:28:23 -90.006304 7.1721 BFGS: 102 09:28:23 -90.253114 7.2668 BFGS: 103 09:28:23 -90.494448 7.3059 BFGS: 104 09:28:24 -90.731328 7.3434 BFGS: 105 09:28:24 -90.964025 7.2346 BFGS: 106 09:28:24 -91.192324 7.1736 BFGS: 107 09:28:24 -91.417984 7.0099 BFGS: 108 09:28:24 -91.639983 6.8699 BFGS: 109 09:28:24 -91.858775 6.6447 BFGS: 110 09:28:24 -92.073643 6.4297 BFGS: 111 09:28:24 -92.285235 6.1336 BFGS: 112 09:28:24 -92.493669 5.8385 BFGS: 113 09:28:24 -92.699038 5.4697 BFGS: 114 09:28:24 -92.895980 5.1292 BFGS: 115 09:28:24 -93.076248 4.8177 BFGS: 116 09:28:24 -93.247419 4.5352 BFGS: 117 09:28:24 -93.409386 4.1046 BFGS: 118 09:28:24 -93.561716 3.7616 BFGS: 119 09:28:24 -93.703715 3.2823 BFGS: 120 09:28:24 -93.835349 3.2672 BFGS: 121 09:28:24 -93.955685 2.6637 BFGS: 122 09:28:24 -94.066177 2.7979 BFGS: 123 09:28:24 -94.167718 2.0077 BFGS: 124 09:28:24 -94.282795 2.0499 BFGS: 125 09:28:24 -94.327423 2.0898 BFGS: 126 09:28:24 -94.397144 5.2082 BFGS: 127 09:28:24 -94.490010 2.5797 BFGS: 128 09:28:24 -94.608860 4.3076 BFGS: 129 09:28:24 -94.709439 4.8609 BFGS: 130 09:28:24 -94.801231 4.5815 BFGS: 131 09:28:24 -94.887952 3.8524 BFGS: 132 09:28:24 -94.969013 2.9607 BFGS: 133 09:28:24 -95.045301 2.0468 BFGS: 134 09:28:24 -95.118123 1.6351 BFGS: 135 09:28:25 -95.188912 2.5237 BFGS: 136 09:28:25 -95.258925 3.5726 BFGS: 137 09:28:25 -95.328988 4.8525 BFGS: 138 09:28:25 -95.410659 5.0669 BFGS: 139 09:28:25 -95.508184 5.5648 BFGS: 140 09:28:25 -95.619029 5.1026 BFGS: 141 09:28:25 -95.723154 5.5000 BFGS: 142 09:28:25 -95.817533 3.2209 BFGS: 143 09:28:25 -95.885919 2.1128 BFGS: 144 09:28:25 -95.972814 2.2776 BFGS: 145 09:28:25 -96.041548 2.6656 BFGS: 146 09:28:25 -96.120673 6.0317 BFGS: 147 09:28:25 -96.319462 5.7589 BFGS: 148 09:28:25 -96.526756 5.2307 BFGS: 149 09:28:25 -96.716034 3.5265 BFGS: 150 09:28:25 -97.061491 4.2949 BFGS: 151 09:28:25 -97.406752 5.1837 BFGS: 152 09:28:25 -97.841002 7.0795 BFGS: 153 09:28:25 -98.615019 7.4569 BFGS: 154 09:28:25 -99.168711 7.5189 BFGS: 155 09:28:25 -99.396562 9.1560 BFGS: 156 09:28:25 -99.936484 7.4907 BFGS: 157 09:28:25 -100.341699 6.6502 BFGS: 158 09:28:25 -100.725126 5.7929 BFGS: 159 09:28:25 -101.118850 4.0883 BFGS: 160 09:28:25 -101.536307 3.3084 BFGS: 161 09:28:25 -101.664164 5.2724 BFGS: 162 09:28:25 -102.192927 3.2315 BFGS: 163 09:28:25 -102.635228 3.5312 BFGS: 164 09:28:25 -103.027750 3.8890 BFGS: 165 09:28:25 -103.413237 4.0980 BFGS: 166 09:28:25 -103.744029 4.2774 BFGS: 167 09:28:25 -104.082881 4.4753 BFGS: 168 09:28:25 -104.399626 4.5966 BFGS: 169 09:28:25 -104.617257 10.4891 BFGS: 170 09:28:25 -104.829943 3.2609 BFGS: 171 09:28:26 -105.003154 2.1653 BFGS: 172 09:28:26 -105.138595 3.5999 BFGS: 173 09:28:26 -105.265232 2.3057 BFGS: 174 09:28:26 -105.353796 2.1075 BFGS: 175 09:28:26 -105.420564 2.2242 BFGS: 176 09:28:26 -105.484836 2.5732 BFGS: 177 09:28:26 -105.545321 2.9482 BFGS: 178 09:28:26 -105.609267 2.9629 BFGS: 179 09:28:26 -105.673362 2.9795 BFGS: 180 09:28:26 -105.740377 2.8157 BFGS: 181 09:28:26 -105.807958 2.6677 BFGS: 182 09:28:26 -105.877985 2.4590 BFGS: 183 09:28:26 -105.948953 2.2799 BFGS: 184 09:28:26 -106.022853 2.1086 BFGS: 185 09:28:26 -106.097302 2.0408 BFGS: 186 09:28:26 -106.175305 2.1347 BFGS: 187 09:28:26 -106.253547 2.2055 BFGS: 188 09:28:26 -106.334457 2.2611 BFGS: 189 09:28:26 -106.413147 2.2920 BFGS: 190 09:28:26 -106.492868 2.3117 BFGS: 191 09:28:26 -106.569900 2.3068 BFGS: 192 09:28:26 -106.647666 2.3012 BFGS: 193 09:28:27 -106.734621 3.3656 BFGS: 194 09:28:27 -106.820152 4.6296 BFGS: 195 09:28:27 -106.891361 6.3027 BFGS: 196 09:28:27 -107.005838 3.5931 BFGS: 197 09:28:27 -107.092997 2.6818 BFGS: 198 09:28:27 -107.158548 2.5903 BFGS: 199 09:28:27 -107.214153 2.5340 BFGS: 200 09:28:27 -107.262990 2.5923 BFGS: 201 09:28:27 -107.306372 2.8664 BFGS: 202 09:28:27 -107.344322 3.0614 BFGS: 203 09:28:27 -107.376582 3.0984 BFGS: 204 09:28:27 -107.402480 2.8770 BFGS: 205 09:28:27 -107.421526 2.3771 BFGS: 206 09:28:27 -107.433690 1.5719 BFGS: 207 09:28:27 -107.440182 0.8234 BFGS: 208 09:28:27 -107.446389 1.1063 BFGS: 209 09:28:27 -107.460808 1.4083 BFGS: 210 09:28:27 -107.480261 2.2128 BFGS: 211 09:28:27 -107.533044 2.8306 BFGS: 212 09:28:27 -107.632388 2.5207 BFGS: 213 09:28:27 -107.768685 3.7164 BFGS: 214 09:28:27 -107.817477 6.9736 BFGS: 215 09:28:27 -107.878996 1.7147 BFGS: 216 09:28:27 -107.905239 3.9821 BFGS: 217 09:28:27 -107.924173 1.3050 BFGS: 218 09:28:27 -107.934333 1.4743 BFGS: 219 09:28:27 -107.946568 1.0505 BFGS: 220 09:28:27 -107.952236 0.5546 BFGS: 221 09:28:27 -107.953608 0.7328 BFGS: 222 09:28:27 -107.956950 0.6121 BFGS: 223 09:28:27 -107.958302 0.4196 BFGS: 224 09:28:27 -107.959687 0.4008 BFGS: 225 09:28:27 -107.963204 0.6551 BFGS: 226 09:28:27 -107.965439 0.7606 BFGS: 227 09:28:27 -107.968285 0.6633 BFGS: 228 09:28:27 -107.969553 0.5272 BFGS: 229 09:28:28 -107.972239 0.4436 BFGS: 230 09:28:28 -107.974186 0.5055 BFGS: 231 09:28:28 -107.981058 0.5205 BFGS: 232 09:28:28 -107.982703 0.3593 BFGS: 233 09:28:28 -107.983604 0.3505 BFGS: 234 09:28:28 -107.983932 0.3536 BFGS: 235 09:28:28 -107.984463 0.4285 BFGS: 236 09:28:28 -107.984971 0.4798 BFGS: 237 09:28:28 -107.986931 0.5974 BFGS: 238 09:28:28 -107.990245 0.6748 BFGS: 239 09:28:28 -107.995436 0.6130 BFGS: 240 09:28:28 -107.998982 0.3850 BFGS: 241 09:28:28 -108.000130 0.2249 BFGS: 242 09:28:28 -108.000400 0.2454 BFGS: 243 09:28:28 -108.000472 0.2532 BFGS: 244 09:28:28 -108.000626 0.2946 BFGS: 245 09:28:28 -108.000716 0.3779 BFGS: 246 09:28:28 -108.001223 0.7125 BFGS: 247 09:28:28 -108.002228 1.1284 BFGS: 248 09:28:28 -108.005191 1.9025 BFGS: 249 09:28:28 -108.012656 3.1024 BFGS: 250 09:28:28 -108.022079 3.9020 BFGS: 251 09:28:28 -108.032213 4.3993 BFGS: 252 09:28:28 -108.042899 4.7410 BFGS: 253 09:28:28 -108.053938 4.9901 BFGS: 254 09:28:28 -108.065116 5.1818 BFGS: 255 09:28:28 -108.076570 5.3312 BFGS: 256 09:28:28 -108.088342 5.4326 BFGS: 257 09:28:28 -108.100446 5.4864 BFGS: 258 09:28:28 -108.110861 5.5616 BFGS: 259 09:28:28 -108.122617 5.8440 BFGS: 260 09:28:28 -108.135677 4.5225 BFGS: 261 09:28:28 -108.150294 1.8365 BFGS: 262 09:28:28 -108.156538 1.0065 BFGS: 263 09:28:28 -108.158723 0.6498 BFGS: 264 09:28:28 -108.159081 0.7060 BFGS: 265 09:28:28 -108.159433 0.8301 BFGS: 266 09:28:28 -108.159955 0.9789 BFGS: 267 09:28:28 -108.162837 1.5165 BFGS: 268 09:28:28 -108.166317 1.8123 BFGS: 269 09:28:29 -108.170112 1.9687 BFGS: 270 09:28:29 -108.174145 2.0515 BFGS: 271 09:28:29 -108.178326 2.0890 BFGS: 272 09:28:29 -108.182587 2.0953 BFGS: 273 09:28:29 -108.186876 2.0790 BFGS: 274 09:28:29 -108.191152 2.0453 BFGS: 275 09:28:29 -108.195382 1.9982 BFGS: 276 09:28:29 -108.199540 1.9403 BFGS: 277 09:28:29 -108.203599 1.8755 BFGS: 278 09:28:29 -108.207661 1.8313 BFGS: 279 09:28:29 -108.212049 1.7991 BFGS: 280 09:28:29 -108.215915 1.6716 BFGS: 281 09:28:29 -108.219714 1.5648 BFGS: 282 09:28:29 -108.223154 1.4318 BFGS: 283 09:28:29 -108.226330 1.3019 BFGS: 284 09:28:29 -108.229154 1.1639 BFGS: 285 09:28:29 -108.231645 1.0283 BFGS: 286 09:28:29 -108.233767 0.8918 BFGS: 287 09:28:29 -108.235528 0.7608 BFGS: 288 09:28:29 -108.236915 0.6400 BFGS: 289 09:28:29 -108.237937 0.5584 BFGS: 290 09:28:29 -108.238600 0.4840 BFGS: 291 09:28:29 -108.238939 0.4165 BFGS: 292 09:28:29 -108.239029 0.4050 BFGS: 293 09:28:29 -108.239096 0.4128 BFGS: 294 09:28:29 -108.239133 0.4393 BFGS: 295 09:28:29 -108.239185 0.5462 BFGS: 296 09:28:29 -108.239213 0.5330 BFGS: 297 09:28:29 -108.239230 0.5466 BFGS: 298 09:28:29 -108.239232 0.5441 BFGS: 299 09:28:29 -108.239233 0.5504 BFGS: 300 09:28:29 -108.239233 0.5519 BFGS: 301 09:28:29 -108.239234 0.5597 BFGS: 302 09:28:29 -108.239235 0.5626 BFGS: 303 09:28:29 -108.239240 0.5754 BFGS: 304 09:28:29 -108.239249 0.5860 BFGS: 305 09:28:29 -108.239279 0.6121 BFGS: 306 09:28:29 -108.239351 0.6460 BFGS: 307 09:28:29 -108.239548 0.7070 BFGS: 308 09:28:29 -108.240054 0.8757 BFGS: 309 09:28:29 -108.241372 1.3464 BFGS: 310 09:28:29 -108.244661 2.0372 BFGS: 311 09:28:29 -108.250566 2.6986 BFGS: 312 09:28:29 -108.259553 3.0936 BFGS: 313 09:28:29 -108.272306 3.3054 BFGS: 314 09:28:29 -108.285302 3.3406 BFGS: 315 09:28:29 -108.297927 3.2289 BFGS: 316 09:28:29 -108.309896 2.9979 BFGS: 317 09:28:29 -108.320788 2.7105 BFGS: 318 09:28:29 -108.330315 2.1634 BFGS: 319 09:28:29 -108.337832 2.2254 BFGS: 320 09:28:29 -108.342652 0.7118 BFGS: 321 09:28:29 -108.346176 0.5213 BFGS: 322 09:28:29 -108.347213 0.2627 BFGS: 323 09:28:29 -108.347360 0.2620 BFGS: 324 09:28:29 -108.348075 0.4483 BFGS: 325 09:28:29 -108.349096 0.5219 BFGS: 326 09:28:29 -108.352033 0.7445 BFGS: 327 09:28:29 -108.347313 0.8574 BFGS: 328 09:28:29 -108.354046 0.3747 BFGS: 329 09:28:30 -108.355106 0.3580 BFGS: 330 09:28:30 -108.357485 0.5037 BFGS: 331 09:28:30 -108.357372 0.2681 BFGS: 332 09:28:30 -108.357779 0.2720 BFGS: 333 09:28:30 -108.353951 0.3760 BFGS: 334 09:28:30 -108.357852 0.2640 BFGS: 335 09:28:30 -108.357893 0.2646 BFGS: 336 09:28:30 -108.358005 0.2659 BFGS: 337 09:28:30 -108.350351 0.8953 BFGS: 338 09:28:30 -108.358060 0.2653 BFGS: 339 09:28:30 -108.358074 0.2642 BFGS: 340 09:28:30 -108.358098 0.2615 BFGS: 341 09:28:30 -108.358110 0.2605 BFGS: 342 09:28:30 -108.357655 0.3137 BFGS: 343 09:28:30 -108.358123 0.2608 BFGS: 344 09:28:30 -108.358134 0.2608 BFGS: 345 09:28:30 -108.348927 0.9727 BFGS: 346 09:28:30 -108.358157 0.2620 BFGS: 347 09:28:30 -108.358168 0.2641 BFGS: 348 09:28:30 -108.358175 0.2643 BFGS: 349 09:28:30 -108.358259 0.2663 BFGS: 350 09:28:30 -108.358350 0.2676 BFGS: 351 09:28:30 -108.358732 0.5030 BFGS: 352 09:28:30 -108.359529 0.8446 BFGS: 353 09:28:30 -108.361702 1.4281 BFGS: 354 09:28:30 -108.365828 2.1054 BFGS: 355 09:28:30 -108.371331 2.6727 BFGS: 356 09:28:30 -108.378123 3.1092 BFGS: 357 09:28:30 -108.385924 3.4436 BFGS: 358 09:28:30 -108.394476 3.7004 BFGS: 359 09:28:30 -108.403588 3.8951 BFGS: 360 09:28:30 -108.413105 4.0389 BFGS: 361 09:28:30 -108.422899 4.1401 BFGS: 362 09:28:30 -108.432863 4.2056 BFGS: 363 09:28:30 -108.442904 4.2411 BFGS: 364 09:28:30 -108.452945 4.2515 BFGS: 365 09:28:30 -108.462921 4.2411 BFGS: 366 09:28:30 -108.472781 4.2136 BFGS: 367 09:28:30 -108.482482 4.1723 BFGS: 368 09:28:30 -108.491994 4.1200 BFGS: 369 09:28:30 -108.501294 4.0592 BFGS: 370 09:28:30 -108.510367 3.9919 BFGS: 371 09:28:30 -108.519202 3.9197 BFGS: 372 09:28:30 -108.527797 3.8440 BFGS: 373 09:28:30 -108.536148 3.7660 BFGS: 374 09:28:30 -108.544259 3.6865 BFGS: 375 09:28:30 -108.552132 3.6063 BFGS: 376 09:28:30 -108.559774 3.5258 BFGS: 377 09:28:30 -108.567190 3.4456 BFGS: 378 09:28:30 -108.574387 3.3659 BFGS: 379 09:28:30 -108.581374 3.2871 BFGS: 380 09:28:30 -108.588157 3.2092 BFGS: 381 09:28:30 -108.594744 3.1324 BFGS: 382 09:28:30 -108.601143 3.0568 BFGS: 383 09:28:30 -108.607362 2.9825 BFGS: 384 09:28:30 -108.613407 2.9094 BFGS: 385 09:28:30 -108.619285 2.8377 BFGS: 386 09:28:30 -108.625003 2.7673 BFGS: 387 09:28:30 -108.630569 2.6982 BFGS: 388 09:28:30 -108.635988 2.6304 BFGS: 389 09:28:30 -108.641266 2.5639 BFGS: 390 09:28:30 -108.646409 2.4987 BFGS: 391 09:28:30 -108.651423 2.4347 BFGS: 392 09:28:30 -108.656314 2.3720 BFGS: 393 09:28:30 -108.661085 2.3105 BFGS: 394 09:28:30 -108.665638 2.2467 BFGS: 395 09:28:30 -108.670401 2.1113 BFGS: 396 09:28:30 -108.674631 2.0638 BFGS: 397 09:28:30 -108.678858 1.9874 BFGS: 398 09:28:30 -108.682797 1.9455 BFGS: 399 09:28:30 -108.686708 1.8840 BFGS: 400 09:28:30 -108.690425 1.8428 BFGS: 401 09:28:30 -108.694104 1.7876 BFGS: 402 09:28:30 -108.697633 1.7468 BFGS: 403 09:28:30 -108.701119 1.6949 BFGS: 404 09:28:30 -108.704479 1.6548 BFGS: 405 09:28:30 -108.707798 1.6051 BFGS: 406 09:28:30 -108.711004 1.5662 BFGS: 407 09:28:30 -108.714173 1.5180 BFGS: 408 09:28:30 -108.717236 1.4811 BFGS: 409 09:28:30 -108.720273 1.4337 BFGS: 410 09:28:30 -108.723204 1.3997 BFGS: 411 09:28:30 -108.726124 1.3522 BFGS: 412 09:28:30 -108.728932 1.3222 BFGS: 413 09:28:30 -108.731750 1.2733 BFGS: 414 09:28:30 -108.734441 1.2491 BFGS: 415 09:28:30 -108.737175 1.1967 BFGS: 416 09:28:30 -108.739753 1.1805 BFGS: 417 09:28:30 -108.742416 1.1235 BFGS: 418 09:28:30 -108.744893 1.1149 BFGS: 419 09:28:30 -108.747482 1.0571 BFGS: 420 09:28:30 -108.749885 1.0500 BFGS: 421 09:28:30 -108.752388 0.9990 BFGS: 422 09:28:31 -108.754744 0.9875 BFGS: 423 09:28:31 -108.757164 0.9455 BFGS: 424 09:28:31 -108.759479 0.9298 BFGS: 425 09:28:31 -108.761598 1.0028 BFGS: 426 09:28:31 -108.763674 1.1252 BFGS: 427 09:28:31 -108.767028 1.1077 BFGS: 428 09:28:31 -108.772971 0.9613 BFGS: 429 09:28:31 -108.783403 0.9009 BFGS: 430 09:28:31 -108.794014 0.7885 BFGS: 431 09:28:31 -108.796991 1.3903 BFGS: 432 09:28:31 -108.798565 0.9637 BFGS: 433 09:28:31 -108.800687 0.3067 BFGS: 434 09:28:31 -108.801910 0.2715 BFGS: 435 09:28:31 -108.803428 0.4226 BFGS: 436 09:28:31 -108.804966 0.4547 BFGS: 437 09:28:31 -108.806575 0.4970 BFGS: 438 09:28:31 -108.808246 0.5156 BFGS: 439 09:28:31 -108.809961 0.5123 BFGS: 440 09:28:31 -108.811698 0.5001 BFGS: 441 09:28:31 -108.813444 0.4778 BFGS: 442 09:28:31 -108.815190 0.4505 BFGS: 443 09:28:31 -108.816928 0.4171 BFGS: 444 09:28:31 -108.818655 0.3799 BFGS: 445 09:28:31 -108.820366 0.3419 BFGS: 446 09:28:31 -108.822058 0.3603 BFGS: 447 09:28:31 -108.823732 0.4245 BFGS: 448 09:28:31 -108.825384 0.5275 BFGS: 449 09:28:31 -108.827019 0.6294 BFGS: 450 09:28:31 -108.829073 0.7293 BFGS: 451 09:28:31 -108.848334 0.9721 BFGS: 452 09:28:31 -108.999084 2.1146 BFGS: 453 09:28:31 -108.991739 2.3071 BFGS: 454 09:28:31 -109.043401 1.0056 BFGS: 455 09:28:31 -109.050876 0.8016 BFGS: 456 09:28:31 -109.053199 0.9372 BFGS: 457 09:28:31 -109.054646 0.9021 BFGS: 458 09:28:31 -109.055999 0.7212 BFGS: 459 09:28:31 -109.057542 0.3673 BFGS: 460 09:28:31 -109.058222 0.3692 BFGS: 461 09:28:31 -109.058397 0.2364 BFGS: 462 09:28:31 -109.058470 0.1764 BFGS: 463 09:28:31 -109.058487 0.1183 BFGS: 464 09:28:31 -109.058506 0.0686 BFGS: 465 09:28:31 -109.058530 0.0303 BFGS: 466 09:28:31 -109.058541 0.0412 BFGS: 467 09:28:31 -109.058546 0.0358 BFGS: 468 09:28:31 -109.058550 0.0261 BFGS: 469 09:28:31 -109.058559 0.0155 BFGS: 470 09:28:31 -109.058571 0.0333 BFGS: 471 09:28:31 -109.058589 0.0513 BFGS: 472 09:28:31 -109.058616 0.0627 BFGS: 473 09:28:31 -109.058665 0.0777 BFGS: 474 09:28:31 -109.058772 0.0932 BFGS: 475 09:28:31 -109.058925 0.1161 BFGS: 476 09:28:31 -109.059096 0.1315 BFGS: 477 09:28:31 -109.059281 0.1419 BFGS: 478 09:28:31 -109.059474 0.1488 BFGS: 479 09:28:31 -109.059672 0.1530 BFGS: 480 09:28:31 -109.059873 0.1550 BFGS: 481 09:28:31 -109.060073 0.1552 BFGS: 482 09:28:31 -109.060271 0.1537 BFGS: 483 09:28:31 -109.060465 0.1507 BFGS: 484 09:28:31 -109.060653 0.1461 BFGS: 485 09:28:31 -109.060834 0.1400 BFGS: 486 09:28:31 -109.061005 0.1325 BFGS: 487 09:28:31 -109.061164 0.1235 BFGS: 488 09:28:31 -109.061311 0.1133 BFGS: 489 09:28:31 -109.061442 0.1019 BFGS: 490 09:28:31 -109.061556 0.0926 BFGS: 491 09:28:31 -109.061653 0.0853 BFGS: 492 09:28:31 -109.061730 0.0750 BFGS: 493 09:28:31 -109.061790 0.0618 BFGS: 494 09:28:31 -109.061833 0.0500 BFGS: 495 09:28:31 -109.061864 0.0431 BFGS: 496 09:28:31 -109.061889 0.0327 BFGS: 497 09:28:31 -109.061914 0.0293 BFGS: 498 09:28:31 -109.061942 0.0373 BFGS: 499 09:28:31 -109.061972 0.0501 BFGS: 500 09:28:31 -109.062004 0.0620 BFGS: 501 09:28:31 -109.062043 0.0789 BFGS: 502 09:28:31 -109.062108 0.1982 BFGS: 503 09:28:31 -109.062167 0.1221 BFGS: 504 09:28:31 -109.062256 0.1076 BFGS: 505 09:28:31 -109.062375 0.1376 BFGS: 506 09:28:31 -109.062522 0.1771 BFGS: 507 09:28:31 -109.062696 0.2175 BFGS: 508 09:28:31 -109.062891 0.2536 BFGS: 509 09:28:31 -109.063099 0.2835 BFGS: 510 09:28:31 -109.063305 0.3058 BFGS: 511 09:28:32 -109.063498 0.3206 BFGS: 512 09:28:32 -109.063671 0.3280 BFGS: 513 09:28:32 -109.063820 0.3289 BFGS: 514 09:28:32 -109.063944 0.3241 BFGS: 515 09:28:32 -109.064046 0.3150 BFGS: 516 09:28:32 -109.064130 0.3025 BFGS: 517 09:28:32 -109.064200 0.2877 BFGS: 518 09:28:32 -109.064259 0.2726 BFGS: 519 09:28:32 -109.064312 0.2591 BFGS: 520 09:28:32 -109.064360 0.2483 BFGS: 521 09:28:32 -109.064407 0.2247 BFGS: 522 09:28:32 -109.064445 0.2453 BFGS: 523 09:28:32 -109.064497 0.1604 BFGS: 524 09:28:32 -109.064533 0.1822 BFGS: 525 09:28:32 -109.064573 0.1793 BFGS: 526 09:28:32 -109.064614 0.1799 BFGS: 527 09:28:32 -109.064664 0.1886 BFGS: 528 09:28:32 -109.064751 0.1639 BFGS: 529 09:28:32 -109.064899 0.1522 BFGS: 530 09:28:32 -109.065143 0.1560 BFGS: 531 09:28:32 -109.065489 0.1665 BFGS: 532 09:28:32 -109.065797 0.1765 BFGS: 533 09:28:32 -109.065853 0.0475 BFGS: 534 09:28:32 -109.065870 0.0386 BFGS: 535 09:28:32 -109.065881 0.0681 BFGS: 536 09:28:32 -109.065887 0.0476 BFGS: 537 09:28:32 -109.065887 0.0239 BFGS: 538 09:28:32 -109.065892 0.0075 BFGS: 539 09:28:32 -109.065892 0.0059 BFGS: 540 09:28:32 -109.065893 0.0011 BFGS: 541 09:28:32 -109.065893 0.0002 BFGS: 542 09:28:32 -109.065893 0.0002 BFGS: 543 09:28:32 -109.065893 0.0001 BFGS: 544 09:28:32 -109.065893 0.0000 BFGS: 545 09:28:32 -109.065893 0.0000 BFGS: 546 09:28:32 -109.065893 0.0000 BFGS: 547 09:28:32 -109.065893 0.0000 BFGS: 548 09:28:32 -109.065893 0.0000 BFGS: 549 09:28:32 -109.065893 0.0000 BFGS: 550 09:28:32 -109.065893 0.0000 BFGS: 551 09:28:32 -109.065893 0.0000 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