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 09:12:54 -54.812594 20.8421 BFGS: 1 09:12:55 -52.762022 16.3978 BFGS: 2 09:12:55 -57.347292 13.5759 BFGS: 3 09:12:55 -58.078922 7.4250 BFGS: 4 09:12:55 -59.503922 6.9469 BFGS: 5 09:12:55 -62.282565 16.3301 BFGS: 6 09:12:55 -61.866507 9.7545 BFGS: 7 09:12:55 -63.577435 3.0950 BFGS: 8 09:12:55 -64.264459 2.6758 BFGS: 9 09:12:55 -64.608219 10.1410 BFGS: 10 09:12:55 -65.757711 5.7030 BFGS: 11 09:12:55 -66.148955 1.0993 BFGS: 12 09:12:55 -66.283236 0.7925 BFGS: 13 09:12:55 -66.467683 0.7782 BFGS: 14 09:12:55 -66.621621 1.2180 BFGS: 15 09:12:55 -66.780541 1.5658 BFGS: 16 09:12:55 -66.948353 1.7884 BFGS: 17 09:12:55 -67.123477 1.9546 BFGS: 18 09:12:55 -67.303728 2.1826 BFGS: 19 09:12:55 -67.488214 2.4002 BFGS: 20 09:12:55 -67.676796 2.6056 BFGS: 21 09:12:55 -67.886703 2.8083 BFGS: 22 09:12:55 -68.281474 3.4864 BFGS: 23 09:12:55 -68.575827 4.8429 BFGS: 24 09:12:55 -69.200972 3.6321 BFGS: 25 09:12:55 -70.089248 3.3932 BFGS: 26 09:12:55 -70.897008 3.3120 BFGS: 27 09:12:55 -71.696088 3.3025 BFGS: 28 09:12:55 -72.495491 3.3277 BFGS: 29 09:12:55 -73.296173 3.3401 BFGS: 30 09:12:55 -74.096167 3.4385 BFGS: 31 09:12:55 -74.878103 3.5184 BFGS: 32 09:12:55 -75.644482 3.5227 BFGS: 33 09:12:55 -76.376606 3.4733 BFGS: 34 09:12:55 -77.041822 3.3586 BFGS: 35 09:12:55 -77.731933 3.2824 BFGS: 36 09:12:55 -78.318977 3.3700 BFGS: 37 09:12:55 -78.916666 3.6114 BFGS: 38 09:12:55 -79.479132 3.7157 BFGS: 39 09:12:55 -80.023257 3.7200 BFGS: 40 09:12:55 -80.529545 3.5983 BFGS: 41 09:12:55 -81.033830 3.2208 BFGS: 42 09:12:55 -81.521253 2.9997 BFGS: 43 09:12:55 -82.014580 2.2865 BFGS: 44 09:12:55 -82.479760 1.9892 BFGS: 45 09:12:55 -80.498700 9.2188 BFGS: 46 09:12:55 -82.741707 1.0920 BFGS: 47 09:12:55 -82.835585 1.4258 BFGS: 48 09:12:55 -82.946021 0.9189 BFGS: 49 09:12:55 -82.997368 0.7388 BFGS: 50 09:12:55 -83.036582 0.7191 BFGS: 51 09:12:55 -83.101516 0.8322 BFGS: 52 09:12:55 -83.157139 0.9199 BFGS: 53 09:12:55 -83.207468 0.9274 BFGS: 54 09:12:55 -83.253961 0.8894 BFGS: 55 09:12:55 -83.297438 0.8341 BFGS: 56 09:12:55 -83.338416 0.7914 BFGS: 57 09:12:55 -83.377323 0.7395 BFGS: 58 09:12:55 -83.414498 0.7147 BFGS: 59 09:12:55 -83.450255 0.7808 BFGS: 60 09:12:55 -83.484843 0.8493 BFGS: 61 09:12:55 -83.518472 0.9179 BFGS: 62 09:12:55 -83.551334 0.9855 BFGS: 63 09:12:55 -83.583606 1.0519 BFGS: 64 09:12:55 -83.615465 1.1173 BFGS: 65 09:12:55 -83.647056 1.1821 BFGS: 66 09:12:55 -83.678513 1.2466 BFGS: 67 09:12:55 -83.709956 1.3110 BFGS: 68 09:12:55 -83.741486 1.3757 BFGS: 69 09:12:55 -83.773186 1.4405 BFGS: 70 09:12:55 -83.805111 1.5057 BFGS: 71 09:12:55 -83.837289 1.5710 BFGS: 72 09:12:55 -83.869716 1.6366 BFGS: 73 09:12:55 -83.902316 1.7023 BFGS: 74 09:12:55 -83.935505 1.7667 BFGS: 75 09:12:55 -83.969745 1.8304 BFGS: 76 09:12:55 -84.005482 1.8937 BFGS: 77 09:12:55 -84.043117 1.9567 BFGS: 78 09:12:55 -84.083032 2.0194 BFGS: 79 09:12:55 -84.125572 2.0818 BFGS: 80 09:12:55 -84.171060 2.1439 BFGS: 81 09:12:55 -84.219796 2.2058 BFGS: 82 09:12:55 -84.272065 2.2673 BFGS: 83 09:12:55 -84.328146 2.3284 BFGS: 84 09:12:55 -84.388315 2.3889 BFGS: 85 09:12:55 -84.452854 2.4489 BFGS: 86 09:12:55 -84.522064 2.5080 BFGS: 87 09:12:55 -84.596284 2.5660 BFGS: 88 09:12:55 -84.675926 2.6228 BFGS: 89 09:12:55 -84.761214 2.6562 BFGS: 90 09:12:55 -84.852524 2.6834 BFGS: 91 09:12:55 -84.951585 2.7086 BFGS: 92 09:12:55 -85.062007 2.7319 BFGS: 93 09:12:55 -85.191647 2.7517 BFGS: 94 09:12:55 -85.363017 2.7679 BFGS: 95 09:12:55 -85.652143 2.7836 BFGS: 96 09:12:56 -86.179315 2.8018 BFGS: 97 09:12:56 -86.456654 2.8257 BFGS: 98 09:12:56 -86.618409 2.9439 BFGS: 99 09:12:56 -86.769916 2.9120 BFGS: 100 09:12:56 -86.916252 2.8781 BFGS: 101 09:12:56 -87.056262 2.7983 BFGS: 102 09:12:56 -87.197494 2.7455 BFGS: 103 09:12:56 -87.340062 2.6914 BFGS: 104 09:12:56 -87.494606 2.6801 BFGS: 105 09:12:56 -87.661582 2.6628 BFGS: 106 09:12:56 -87.845233 2.6647 BFGS: 107 09:12:56 -88.043561 2.6491 BFGS: 108 09:12:56 -88.259547 2.6427 BFGS: 109 09:12:56 -88.491833 2.6222 BFGS: 110 09:12:56 -88.741896 2.6115 BFGS: 111 09:12:56 -89.008125 2.5813 BFGS: 112 09:12:56 -89.289934 2.5583 BFGS: 113 09:12:56 -89.582087 2.5262 BFGS: 114 09:12:56 -89.881068 2.5020 BFGS: 115 09:12:56 -90.180654 2.4652 BFGS: 116 09:12:56 -90.478409 2.4325 BFGS: 117 09:12:56 -90.772684 2.3913 BFGS: 118 09:12:56 -91.063685 2.2900 BFGS: 119 09:12:56 -91.351025 2.1433 BFGS: 120 09:12:56 -91.644786 2.2913 BFGS: 121 09:12:56 -91.922941 2.1770 BFGS: 122 09:12:56 -92.213966 2.2574 BFGS: 123 09:12:56 -92.523090 2.3388 BFGS: 124 09:12:56 -92.884247 2.4803 BFGS: 125 09:12:56 -93.064407 5.9311 BFGS: 126 09:12:56 -93.403223 5.1557 BFGS: 127 09:12:56 -93.700155 4.7506 BFGS: 128 09:12:56 -94.010272 4.2296 BFGS: 129 09:12:56 -94.554487 5.2821 BFGS: 130 09:12:56 -94.887564 7.2394 BFGS: 131 09:12:56 -95.208239 8.0241 BFGS: 132 09:12:56 -95.501678 8.5947 BFGS: 133 09:12:56 -95.815855 9.3796 BFGS: 134 09:12:56 -96.120230 10.0698 BFGS: 135 09:12:56 -96.417247 10.6680 BFGS: 136 09:12:56 -96.711137 11.1835 BFGS: 137 09:12:56 -96.999486 11.5886 BFGS: 138 09:12:56 -97.281875 11.8765 BFGS: 139 09:12:56 -97.560115 12.0327 BFGS: 140 09:12:56 -97.833118 12.0218 BFGS: 141 09:12:56 -98.099139 11.8253 BFGS: 142 09:12:56 -98.356189 11.4253 BFGS: 143 09:12:56 -98.601850 10.8162 BFGS: 144 09:12:56 -98.833670 10.0129 BFGS: 145 09:12:56 -99.049956 9.0571 BFGS: 146 09:12:56 -99.250497 8.0153 BFGS: 147 09:12:56 -99.436748 6.9622 BFGS: 148 09:12:57 -99.611303 5.9610 BFGS: 149 09:12:57 -99.777088 5.0535 BFGS: 150 09:12:57 -99.936766 4.2624 BFGS: 151 09:12:57 -100.092435 3.5986 BFGS: 152 09:12:57 -100.245770 3.1429 BFGS: 153 09:12:57 -100.399215 3.1802 BFGS: 154 09:12:57 -100.553363 3.2262 BFGS: 155 09:12:57 -100.707585 3.2642 BFGS: 156 09:12:57 -100.861709 3.2959 BFGS: 157 09:12:57 -101.015496 3.3216 BFGS: 158 09:12:57 -101.168798 3.3423 BFGS: 159 09:12:57 -101.321501 3.3585 BFGS: 160 09:12:57 -101.473525 3.3709 BFGS: 161 09:12:57 -101.624812 3.3800 BFGS: 162 09:12:57 -101.775319 3.3860 BFGS: 163 09:12:57 -101.925005 3.3894 BFGS: 164 09:12:57 -102.073838 3.3904 BFGS: 165 09:12:57 -102.221794 3.3893 BFGS: 166 09:12:57 -102.368596 3.2331 BFGS: 167 09:12:57 -102.513231 3.1253 BFGS: 168 09:12:57 -102.657772 3.2348 BFGS: 169 09:12:57 -102.800783 3.1898 BFGS: 170 09:12:57 -102.942925 3.2064 BFGS: 171 09:12:57 -103.084079 3.1987 BFGS: 172 09:12:57 -103.224292 3.1978 BFGS: 173 09:12:57 -103.363549 3.1925 BFGS: 174 09:12:57 -103.501850 3.1869 BFGS: 175 09:12:57 -103.639190 3.1795 BFGS: 176 09:12:57 -103.775564 3.1709 BFGS: 177 09:12:57 -103.910966 3.1609 BFGS: 178 09:12:57 -104.045387 3.1496 BFGS: 179 09:12:57 -104.178821 3.1370 BFGS: 180 09:12:57 -104.311259 3.1231 BFGS: 181 09:12:57 -104.442691 3.1079 BFGS: 182 09:12:57 -104.573109 3.0915 BFGS: 183 09:12:57 -104.702501 3.0739 BFGS: 184 09:12:57 -104.830856 3.0551 BFGS: 185 09:12:57 -104.958163 3.0351 BFGS: 186 09:12:57 -105.084410 3.0140 BFGS: 187 09:12:57 -105.209585 2.9919 BFGS: 188 09:12:57 -105.333675 2.9686 BFGS: 189 09:12:57 -105.456667 2.9445 BFGS: 190 09:12:57 -105.578550 2.9195 BFGS: 191 09:12:57 -105.699322 2.8938 BFGS: 192 09:12:57 -105.818982 2.8676 BFGS: 193 09:12:57 -105.937511 2.8410 BFGS: 194 09:12:57 -106.054898 2.8141 BFGS: 195 09:12:57 -106.171131 2.7871 BFGS: 196 09:12:57 -106.286202 2.7603 BFGS: 197 09:12:57 -106.400096 2.7339 BFGS: 198 09:12:57 -106.512714 2.7089 BFGS: 199 09:12:57 -106.624051 2.6844 BFGS: 200 09:12:57 -106.734217 2.6461 BFGS: 201 09:12:57 -106.842696 2.5918 BFGS: 202 09:12:57 -106.949413 2.5435 BFGS: 203 09:12:57 -107.054427 2.4908 BFGS: 204 09:12:57 -107.157722 2.4425 BFGS: 205 09:12:57 -107.259335 2.3940 BFGS: 206 09:12:57 -107.359276 2.3505 BFGS: 207 09:12:57 -107.457607 2.3098 BFGS: 208 09:12:57 -107.554524 2.2753 BFGS: 209 09:12:57 -107.650117 2.2334 BFGS: 210 09:12:57 -107.743984 2.1873 BFGS: 211 09:12:57 -107.836281 2.1427 BFGS: 212 09:12:57 -107.927157 2.0962 BFGS: 213 09:12:58 -108.016703 2.0535 BFGS: 214 09:12:58 -108.105026 2.0131 BFGS: 215 09:12:58 -108.192149 1.9742 BFGS: 216 09:12:58 -108.277971 1.9344 BFGS: 217 09:12:58 -108.362225 1.8902 BFGS: 218 09:12:58 -108.444515 1.8367 BFGS: 219 09:12:58 -108.524507 1.7701 BFGS: 220 09:12:58 -108.602125 1.6920 BFGS: 221 09:12:58 -108.677603 1.6145 BFGS: 222 09:12:58 -108.751170 1.5222 BFGS: 223 09:12:58 -108.822892 1.4328 BFGS: 224 09:12:58 -108.892864 1.3493 BFGS: 225 09:12:58 -108.961167 1.2771 BFGS: 226 09:12:58 -109.027868 1.2170 BFGS: 227 09:12:58 -109.093071 1.1714 BFGS: 228 09:12:58 -109.156943 1.1595 BFGS: 229 09:12:58 -109.219600 1.1581 BFGS: 230 09:12:58 -109.281103 1.1598 BFGS: 231 09:12:58 -109.341465 1.1624 BFGS: 232 09:12:58 -109.400691 1.1668 BFGS: 233 09:12:58 -109.458796 1.1730 BFGS: 234 09:12:58 -109.515803 1.1817 BFGS: 235 09:12:58 -109.571742 1.1929 BFGS: 236 09:12:58 -109.626655 1.2067 BFGS: 237 09:12:58 -109.680586 1.2231 BFGS: 238 09:12:58 -109.733577 1.2729 BFGS: 239 09:12:58 -109.785503 1.2750 BFGS: 240 09:12:58 -109.836722 1.3279 BFGS: 241 09:12:58 -109.886999 1.3152 BFGS: 242 09:12:58 -109.936741 1.3849 BFGS: 243 09:12:58 -109.985579 1.3637 BFGS: 244 09:12:58 -110.034012 1.4352 BFGS: 245 09:12:58 -110.081660 1.4228 BFGS: 246 09:12:58 -110.128958 1.4861 BFGS: 247 09:12:58 -110.175624 1.4857 BFGS: 248 09:12:58 -110.221986 1.5384 BFGS: 249 09:12:58 -110.267858 1.5487 BFGS: 250 09:12:58 -110.313470 1.5930 BFGS: 251 09:12:58 -110.358711 1.6100 BFGS: 252 09:12:58 -110.403740 1.6488 BFGS: 253 09:12:58 -110.448491 1.6694 BFGS: 254 09:12:58 -110.493081 1.7044 BFGS: 255 09:12:58 -110.537467 1.7265 BFGS: 256 09:12:58 -110.581739 1.7587 BFGS: 257 09:12:58 -110.625869 1.7812 BFGS: 258 09:12:58 -110.669927 1.8112 BFGS: 259 09:12:58 -110.713892 1.8332 BFGS: 260 09:12:58 -110.757823 1.8613 BFGS: 261 09:12:58 -110.801698 1.8823 BFGS: 262 09:12:58 -110.845570 1.9086 BFGS: 263 09:12:58 -110.889417 1.9283 BFGS: 264 09:12:58 -110.933286 1.9531 BFGS: 265 09:12:58 -110.977151 1.9711 BFGS: 266 09:12:58 -111.021058 1.9945 BFGS: 267 09:12:58 -111.064976 2.0106 BFGS: 268 09:12:58 -111.108950 2.0328 BFGS: 269 09:12:58 -111.152941 2.0468 BFGS: 270 09:12:58 -111.197001 2.0681 BFGS: 271 09:12:58 -111.241076 2.0794 BFGS: 272 09:12:58 -111.285231 2.1004 BFGS: 273 09:12:58 -111.329394 2.1085 BFGS: 274 09:12:58 -111.373649 2.1299 BFGS: 275 09:12:58 -111.417895 2.1344 BFGS: 276 09:12:58 -111.462248 2.1574 BFGS: 277 09:12:58 -111.506566 2.1576 BFGS: 278 09:12:58 -111.551009 2.1833 BFGS: 279 09:12:58 -111.595382 2.1788 BFGS: 280 09:12:58 -111.639898 2.2074 BFGS: 281 09:12:58 -111.684310 2.1991 BFGS: 282 09:12:58 -111.728869 2.2287 BFGS: 283 09:12:58 -111.773305 2.2195 BFGS: 284 09:12:58 -111.817869 2.2465 BFGS: 285 09:12:58 -111.862307 2.2387 BFGS: 286 09:12:58 -111.906832 2.2606 BFGS: 287 09:12:58 -111.951226 2.2540 BFGS: 288 09:12:58 -111.995654 2.2698 BFGS: 289 09:12:58 -112.039933 2.2620 BFGS: 290 09:12:58 -112.084182 2.2706 BFGS: 291 09:12:58 -112.128247 2.2583 BFGS: 292 09:12:58 -112.172219 2.2575 BFGS: 293 09:12:58 -112.216292 2.2365 BFGS: 294 09:12:58 -112.260227 2.2355 BFGS: 295 09:12:58 -112.303891 2.2200 BFGS: 296 09:12:58 -112.347399 2.2215 BFGS: 297 09:12:58 -112.390642 2.2070 BFGS: 298 09:12:58 -112.433732 2.2090 BFGS: 299 09:12:58 -112.476550 2.1944 BFGS: 300 09:12:58 -112.519205 2.1962 BFGS: 301 09:12:58 -112.561574 2.1808 BFGS: 302 09:12:58 -112.603764 2.1821 BFGS: 303 09:12:58 -112.645650 2.1657 BFGS: 304 09:12:58 -112.687338 2.1665 BFGS: 305 09:12:58 -112.728700 2.1486 BFGS: 306 09:12:58 -112.769847 2.1490 BFGS: 307 09:12:58 -112.810646 2.1294 BFGS: 308 09:12:58 -112.851213 2.1296 BFGS: 309 09:12:58 -112.891408 2.1080 BFGS: 310 09:12:59 -112.931359 2.1084 BFGS: 311 09:12:59 -112.970913 2.0844 BFGS: 312 09:12:59 -113.010213 2.0855 BFGS: 313 09:12:59 -113.049090 2.0586 BFGS: 314 09:12:59 -113.087699 2.0609 BFGS: 315 09:12:59 -113.125806 2.0294 BFGS: 316 09:12:59 -113.163599 2.0318 BFGS: 317 09:12:59 -113.200874 1.9954 BFGS: 318 09:12:59 -113.237842 1.9993 BFGS: 319 09:12:59 -113.274267 1.9586 BFGS: 320 09:12:59 -113.310385 1.9644 BFGS: 321 09:12:59 -113.345940 1.9201 BFGS: 322 09:12:59 -113.381185 1.9267 BFGS: 323 09:12:59 -113.415859 1.8804 BFGS: 324 09:12:59 -113.450214 1.8860 BFGS: 325 09:12:59 -113.484003 1.8397 BFGS: 326 09:12:59 -113.517462 1.8426 BFGS: 327 09:12:59 -113.550371 1.7979 BFGS: 328 09:12:59 -113.582936 1.7969 BFGS: 329 09:12:59 -113.614983 1.7547 BFGS: 330 09:12:59 -113.646766 1.7496 BFGS: 331 09:12:59 -113.678283 1.7093 BFGS: 332 09:12:59 -113.709857 1.6980 BFGS: 333 09:12:59 -113.742393 1.6743 BFGS: 334 09:12:59 -113.777194 1.6847 BFGS: 335 09:12:59 -113.814868 1.6832 BFGS: 336 09:12:59 -113.854854 1.7067 BFGS: 337 09:12:59 -113.894253 1.6950 BFGS: 338 09:12:59 -113.931210 1.7168 BFGS: 339 09:12:59 -113.964798 1.6944 BFGS: 340 09:12:59 -113.995429 1.6796 BFGS: 341 09:12:59 -114.024568 1.5746 BFGS: 342 09:12:59 -114.054682 1.4870 BFGS: 343 09:12:59 -114.087833 1.3115 BFGS: 344 09:12:59 -114.159213 1.7591 BFGS: 345 09:12:59 -114.214852 2.1091 BFGS: 346 09:12:59 -114.265729 2.4342 BFGS: 347 09:12:59 -114.315117 2.5407 BFGS: 348 09:12:59 -114.363309 2.6773 BFGS: 349 09:12:59 -114.410180 2.6934 BFGS: 350 09:12:59 -114.455727 2.7401 BFGS: 351 09:12:59 -114.499818 2.7156 BFGS: 352 09:12:59 -114.542537 2.7177 BFGS: 353 09:12:59 -114.583852 2.6786 BFGS: 354 09:12:59 -114.623869 2.6596 BFGS: 355 09:12:59 -114.662562 2.6145 BFGS: 356 09:12:59 -114.699915 2.5773 BFGS: 357 09:12:59 -114.735723 2.5126 BFGS: 358 09:12:59 -114.769680 2.4334 BFGS: 359 09:12:59 -114.801315 2.3077 BFGS: 360 09:12:59 -114.830976 2.1784 BFGS: 361 09:12:59 -114.859413 2.0875 BFGS: 362 09:12:59 -114.886457 1.9898 BFGS: 363 09:12:59 -114.912499 1.9173 BFGS: 364 09:12:59 -114.937958 1.8544 BFGS: 365 09:12:59 -114.963354 1.8184 BFGS: 366 09:12:59 -114.989661 1.7922 BFGS: 367 09:12:59 -115.017961 1.7698 BFGS: 368 09:12:59 -115.048527 1.7352 BFGS: 369 09:12:59 -115.080020 1.6839 BFGS: 370 09:12:59 -115.109197 1.5995 BFGS: 371 09:12:59 -115.133617 1.4404 BFGS: 372 09:12:59 -115.155121 1.2505 BFGS: 373 09:12:59 -115.177226 1.1447 BFGS: 374 09:12:59 -115.198085 1.0594 BFGS: 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770 09:13:02 -120.281304 0.9952 BFGS: 771 09:13:02 -120.286778 0.9885 BFGS: 772 09:13:02 -120.292241 0.9818 BFGS: 773 09:13:02 -120.297690 0.9751 BFGS: 774 09:13:02 -120.302495 0.4129 BFGS: 775 09:13:02 -120.307205 0.5173 BFGS: 776 09:13:02 -120.311629 0.4782 BFGS: 777 09:13:02 -120.315378 0.5360 BFGS: 778 09:13:02 -120.319243 0.5194 BFGS: 779 09:13:02 -120.322859 0.5292 BFGS: 780 09:13:02 -120.326474 0.5193 BFGS: 781 09:13:02 -120.329963 0.5170 BFGS: 782 09:13:02 -120.333417 0.5086 BFGS: 783 09:13:02 -120.336792 0.5031 BFGS: 784 09:13:02 -120.340129 0.4973 BFGS: 785 09:13:02 -120.343410 0.4943 BFGS: 786 09:13:02 -120.346656 0.4917 BFGS: 787 09:13:02 -120.349861 0.4909 BFGS: 788 09:13:02 -120.353038 0.4896 BFGS: 789 09:13:02 -120.356184 0.4888 BFGS: 790 09:13:02 -120.359308 0.4879 BFGS: 791 09:13:02 -120.362410 0.4873 BFGS: 792 09:13:02 -120.365496 0.4866 BFGS: 793 09:13:02 -120.368566 0.4862 BFGS: 794 09:13:02 -120.371624 0.4857 BFGS: 795 09:13:02 -120.374673 0.4854 BFGS: 796 09:13:02 -120.377713 0.4850 BFGS: 797 09:13:02 -120.380748 0.4848 BFGS: 798 09:13:02 -120.383778 0.4846 BFGS: 799 09:13:02 -120.386805 0.4844 BFGS: 800 09:13:02 -120.389831 0.4842 BFGS: 801 09:13:02 -120.392857 0.4842 BFGS: 802 09:13:02 -120.395883 0.4840 BFGS: 803 09:13:02 -120.398911 0.4840 BFGS: 804 09:13:02 -120.401941 0.4839 BFGS: 805 09:13:02 -120.404975 0.4839 BFGS: 806 09:13:02 -120.408013 0.4839 BFGS: 807 09:13:02 -120.411055 0.4840 BFGS: 808 09:13:02 -120.414103 0.4840 BFGS: 809 09:13:02 -120.417156 0.4841 BFGS: 810 09:13:02 -120.420217 0.4844 BFGS: 811 09:13:02 -120.423284 0.4879 BFGS: 812 09:13:02 -120.426337 0.4925 BFGS: 813 09:13:02 -120.429409 0.4921 BFGS: 814 09:13:02 -120.432472 0.4960 BFGS: 815 09:13:02 -120.435549 0.4954 BFGS: 816 09:13:02 -120.438621 0.4990 BFGS: 817 09:13:02 -120.441708 0.4985 BFGS: 818 09:13:02 -120.444793 0.5020 BFGS: 819 09:13:02 -120.447895 0.5017 BFGS: 820 09:13:02 -120.450997 0.5051 BFGS: 821 09:13:02 -120.454117 0.5048 BFGS: 822 09:13:02 -120.457239 0.5082 BFGS: 823 09:13:02 -120.460379 0.5079 BFGS: 824 09:13:02 -120.463523 0.5115 BFGS: 825 09:13:02 -120.466686 0.5110 BFGS: 826 09:13:02 -120.469853 0.5148 BFGS: 827 09:13:02 -120.473040 0.5140 BFGS: 828 09:13:02 -120.476231 0.5182 BFGS: 829 09:13:02 -120.479444 0.5169 BFGS: 830 09:13:02 -120.482659 0.5216 BFGS: 831 09:13:02 -120.485899 0.5199 BFGS: 832 09:13:02 -120.489140 0.5258 BFGS: 833 09:13:02 -120.492407 0.5245 BFGS: 834 09:13:02 -120.495673 0.5333 BFGS: 835 09:13:02 -120.498968 0.5314 BFGS: 836 09:13:02 -120.502260 0.5411 BFGS: 837 09:13:02 -120.505583 0.5388 BFGS: 838 09:13:02 -120.508903 0.5490 BFGS: 839 09:13:02 -120.512253 0.5467 BFGS: 840 09:13:02 -120.515600 0.5571 BFGS: 841 09:13:02 -120.518977 0.5552 BFGS: 842 09:13:02 -120.522354 0.5654 BFGS: 843 09:13:02 -120.525758 0.5642 BFGS: 844 09:13:02 -120.529164 0.5740 BFGS: 845 09:13:02 -120.532595 0.5734 BFGS: 846 09:13:02 -120.536030 0.5829 BFGS: 847 09:13:02 -120.539489 0.5829 BFGS: 848 09:13:02 -120.542952 0.5922 BFGS: 849 09:13:02 -120.546440 0.5926 BFGS: 850 09:13:02 -120.549932 0.6018 BFGS: 851 09:13:02 -120.553447 0.6024 BFGS: 852 09:13:02 -120.556968 0.6118 BFGS: 853 09:13:02 -120.560511 0.6124 BFGS: 854 09:13:02 -120.564060 0.6220 BFGS: 855 09:13:02 -120.567632 0.6224 BFGS: 856 09:13:02 -120.571209 0.6326 BFGS: 857 09:13:02 -120.574810 0.6326 BFGS: 858 09:13:02 -120.578415 0.6436 BFGS: 859 09:13:02 -120.582044 0.6428 BFGS: 860 09:13:02 -120.585676 0.6548 BFGS: 861 09:13:02 -120.589334 0.6531 BFGS: 862 09:13:02 -120.592216 0.6670 BFGS: 863 09:13:02 -120.596396 0.5337 BFGS: 864 09:13:02 -120.602114 0.7340 BFGS: 865 09:13:02 -120.612798 0.6515 BFGS: 866 09:13:02 -120.629803 0.8443 BFGS: 867 09:13:02 -120.648452 0.6389 BFGS: 868 09:13:02 -120.666686 1.0197 BFGS: 869 09:13:02 -120.676943 0.4998 BFGS: 870 09:13:02 -120.690288 0.2782 BFGS: 871 09:13:02 -120.699460 0.2513 BFGS: 872 09:13:03 -120.705070 0.3595 BFGS: 873 09:13:03 -120.706516 0.2899 BFGS: 874 09:13:03 -120.707168 0.1909 BFGS: 875 09:13:03 -120.707510 0.1763 BFGS: 876 09:13:03 -120.708080 0.1239 BFGS: 877 09:13:03 -120.709002 0.2006 BFGS: 878 09:13:03 -120.709926 0.2246 BFGS: 879 09:13:03 -120.710685 0.1493 BFGS: 880 09:13:03 -120.711197 0.0643 BFGS: 881 09:13:03 -120.711551 0.0897 BFGS: 882 09:13:03 -120.711790 0.1185 BFGS: 883 09:13:03 -120.711891 0.0780 BFGS: 884 09:13:03 -120.711917 0.0353 BFGS: 885 09:13:03 -120.711927 0.0120 BFGS: 886 09:13:03 -120.711936 0.0118 BFGS: 887 09:13:03 -120.711941 0.0103 BFGS: 888 09:13:03 -120.711943 0.0044 BFGS: 889 09:13:03 -120.711943 0.0010 BFGS: 890 09:13:03 -120.711943 0.0003 BFGS: 891 09:13:03 -120.711943 0.0001 BFGS: 892 09:13:03 -120.711943 0.0000 BFGS: 893 09:13:03 -120.711943 0.0000 BFGS: 894 09:13:03 -120.711943 0.0000 BFGS: 895 09:13:03 -120.711943 0.0000 BFGS: 896 09:13:03 -120.711943 0.0000 Minimization converged after 896 steps. Maximum force component: 6.6947261527852694e-09 eV/Angstrom Maximum stress component: 6.244179525788255e-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 = [[0.34214187 0.66303323 0.2386375 ] [0.15785813 0.33696677 0.7386375 ] [0.65785813 0.16303323 0.2613625 ] [0.84214187 0.83696677 0.7613625 ] [0.65785813 0.33696677 0.7613625 ] [0.84214187 0.66303323 0.2613625 ] [0.34214187 0.83696677 0.7386375 ] [0.15785813 0.16303323 0.2386375 ] [0.24669062 0.49898024 0.34844916] [0.25330938 0.50101976 0.84844916] [0.75330938 0.99898024 0.15155084] [0.74669062 0.00101976 0.65155084] [0.75330938 0.50101976 0.65155084] [0.74669062 0.49898024 0.15155084] [0.24669062 0.00101976 0.84844916] [0.25330938 0.99898024 0.34844916] [0.28170239 0.38256259 0.40370695] [0.21829761 0.61743741 0.90370695] [0.71829761 0.88256259 0.09629305] [0.78170239 0.11743741 0.59629305] [0.71829761 0.61743741 0.59629305] [0.78170239 0.38256259 0.09629305] [0.28170239 0.11743741 0.90370695] [0.21829761 0.88256259 0.40370695] [0.79438948 0.83039986 0.05812331] [0.70561052 0.16960014 0.55812331] [0.20561052 0.33039986 0.44187669] [0.29438948 0.66960014 0.94187669] [0.20561052 0.16960014 0.94187669] [0.29438948 0.83039986 0.44187669] [0.79438948 0.66960014 0.55812331] [0.70561052 0.33039986 0.05812331]] cellpar = Cell([[13.188814783207139, 1.7801558904360296e-34, 0.0], [-1.2865240865675978e-34, 8.151653561558518, 0.0], [0.0, 0.0, 6.330975169724444]]) forces = [[-9.60710898e-10 4.29970357e-09 6.20093948e-10] [ 9.60710898e-10 -4.29970357e-09 6.20093948e-10] [ 9.60710898e-10 4.29970357e-09 -6.20093948e-10] [-9.60710898e-10 -4.29970357e-09 -6.20093948e-10] [ 9.60710898e-10 -4.29970357e-09 -6.20093948e-10] [-9.60710898e-10 4.29970357e-09 -6.20093948e-10] [-9.60710898e-10 -4.29970357e-09 6.20093948e-10] [ 9.60710898e-10 4.29970357e-09 6.20093948e-10] [ 1.08197268e-09 1.88490880e-09 1.37537497e-09] [-1.08197268e-09 -1.88490880e-09 1.37537497e-09] [-1.08197268e-09 1.88490880e-09 -1.37537497e-09] [ 1.08197268e-09 -1.88490880e-09 -1.37537497e-09] [-1.08197268e-09 -1.88490880e-09 -1.37537497e-09] [ 1.08197268e-09 1.88490880e-09 -1.37537497e-09] [ 1.08197268e-09 -1.88490880e-09 1.37537497e-09] [-1.08197268e-09 1.88490880e-09 1.37537497e-09] [ 2.72603477e-09 -4.68255302e-09 -6.69472615e-09] [-2.72603477e-09 4.68255302e-09 -6.69472615e-09] [-2.72603477e-09 -4.68255302e-09 6.69472615e-09] [ 2.72603477e-09 4.68255302e-09 6.69472615e-09] [-2.72603477e-09 4.68255302e-09 6.69472615e-09] [ 2.72603477e-09 -4.68255302e-09 6.69472615e-09] [ 2.72603477e-09 4.68255302e-09 -6.69472615e-09] [-2.72603477e-09 -4.68255302e-09 -6.69472615e-09] [ 8.59831706e-10 9.11410480e-10 -4.69925713e-09] [-8.59831706e-10 -9.11410480e-10 -4.69925713e-09] [-8.59831706e-10 9.11410480e-10 4.69925713e-09] [ 8.59831706e-10 -9.11410480e-10 4.69925713e-09] [-8.59831706e-10 -9.11410480e-10 4.69925713e-09] [ 8.59831706e-10 9.11410480e-10 4.69925713e-09] [ 8.59831706e-10 -9.11410480e-10 -4.69925713e-09] [-8.59831706e-10 9.11410480e-10 -4.69925713e-09]] stress = [-5.03596198e-12 1.48410911e-11 6.24417953e-11 0.00000000e+00 0.00000000e+00 -9.39201808e-31] 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