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_001 ==== 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 12:38:09 -54.812594 20.842139 BFGS: 1 12:38:10 -52.762022 16.397823 BFGS: 2 12:38:10 -57.347292 13.575931 BFGS: 3 12:38:10 -58.078922 7.425016 BFGS: 4 12:38:10 -59.503922 6.946943 BFGS: 5 12:38:10 -62.282565 16.330067 BFGS: 6 12:38:11 -61.866507 9.754517 BFGS: 7 12:38:11 -63.577435 3.094970 BFGS: 8 12:38:11 -64.264459 2.675797 BFGS: 9 12:38:11 -64.608219 10.141047 BFGS: 10 12:38:11 -65.757711 5.702952 BFGS: 11 12:38:12 -66.148955 1.099268 BFGS: 12 12:38:12 -66.283236 0.792488 BFGS: 13 12:38:12 -66.467683 0.778208 BFGS: 14 12:38:12 -66.621621 1.218034 BFGS: 15 12:38:12 -66.780541 1.565844 BFGS: 16 12:38:13 -66.948353 1.788417 BFGS: 17 12:38:13 -67.123477 1.954612 BFGS: 18 12:38:13 -67.303728 2.182565 BFGS: 19 12:38:13 -67.488214 2.400244 BFGS: 20 12:38:14 -67.676796 2.605644 BFGS: 21 12:38:14 -67.886703 2.808301 BFGS: 22 12:38:14 -68.281474 3.486376 BFGS: 23 12:38:14 -68.575827 4.842862 BFGS: 24 12:38:14 -69.200972 3.632084 BFGS: 25 12:38:15 -70.089248 3.393199 BFGS: 26 12:38:15 -70.897008 3.312028 BFGS: 27 12:38:15 -71.696088 3.302540 BFGS: 28 12:38:15 -72.495491 3.327694 BFGS: 29 12:38:16 -73.296173 3.340119 BFGS: 30 12:38:16 -74.096167 3.438499 BFGS: 31 12:38:16 -74.878103 3.518404 BFGS: 32 12:38:17 -75.644482 3.522654 BFGS: 33 12:38:17 -76.376606 3.473286 BFGS: 34 12:38:17 -77.041822 3.358647 BFGS: 35 12:38:17 -77.731933 3.282407 BFGS: 36 12:38:18 -78.318977 3.369975 BFGS: 37 12:38:18 -78.916666 3.611445 BFGS: 38 12:38:18 -79.479132 3.715729 BFGS: 39 12:38:18 -80.023257 3.720043 BFGS: 40 12:38:18 -80.529545 3.598281 BFGS: 41 12:38:19 -81.033830 3.220754 BFGS: 42 12:38:19 -81.521253 2.999692 BFGS: 43 12:38:19 -82.014580 2.286502 BFGS: 44 12:38:20 -82.479760 1.989155 BFGS: 45 12:38:20 -80.498700 9.218781 BFGS: 46 12:38:20 -82.741707 1.091989 BFGS: 47 12:38:20 -82.835585 1.425848 BFGS: 48 12:38:21 -82.946021 0.918873 BFGS: 49 12:38:21 -82.997368 0.738771 BFGS: 50 12:38:21 -83.036582 0.719096 BFGS: 51 12:38:21 -83.101516 0.832171 BFGS: 52 12:38:22 -83.157139 0.919881 BFGS: 53 12:38:22 -83.207468 0.927390 BFGS: 54 12:38:22 -83.253961 0.889433 BFGS: 55 12:38:22 -83.297438 0.834084 BFGS: 56 12:38:23 -83.338416 0.791383 BFGS: 57 12:38:23 -83.377323 0.739536 BFGS: 58 12:38:23 -83.414498 0.714691 BFGS: 59 12:38:23 -83.450255 0.780847 BFGS: 60 12:38:24 -83.484843 0.849324 BFGS: 61 12:38:24 -83.518472 0.917855 BFGS: 62 12:38:24 -83.551334 0.985491 BFGS: 63 12:38:24 -83.583606 1.051934 BFGS: 64 12:38:24 -83.615465 1.117321 BFGS: 65 12:38:25 -83.647056 1.182090 BFGS: 66 12:38:25 -83.678513 1.246570 BFGS: 67 12:38:25 -83.709956 1.311034 BFGS: 68 12:38:26 -83.741486 1.375657 BFGS: 69 12:38:26 -83.773186 1.440531 BFGS: 70 12:38:26 -83.805111 1.505672 BFGS: 71 12:38:26 -83.837289 1.571042 BFGS: 72 12:38:27 -83.869716 1.636578 BFGS: 73 12:38:27 -83.902316 1.702322 BFGS: 74 12:38:27 -83.935505 1.766655 BFGS: 75 12:38:27 -83.969745 1.830359 BFGS: 76 12:38:28 -84.005482 1.893683 BFGS: 77 12:38:28 -84.043117 1.956670 BFGS: 78 12:38:28 -84.083032 2.019373 BFGS: 79 12:38:28 -84.125572 2.081793 BFGS: 80 12:38:29 -84.171060 2.143934 BFGS: 81 12:38:29 -84.219796 2.205775 BFGS: 82 12:38:29 -84.272065 2.267274 BFGS: 83 12:38:29 -84.328146 2.328361 BFGS: 84 12:38:29 -84.388315 2.388934 BFGS: 85 12:38:30 -84.452854 2.448859 BFGS: 86 12:38:30 -84.522064 2.507961 BFGS: 87 12:38:30 -84.596284 2.566023 BFGS: 88 12:38:30 -84.675926 2.622771 BFGS: 89 12:38:31 -84.761214 2.656198 BFGS: 90 12:38:31 -84.852524 2.683425 BFGS: 91 12:38:31 -84.951585 2.708639 BFGS: 92 12:38:31 -85.062007 2.731929 BFGS: 93 12:38:32 -85.191647 2.751696 BFGS: 94 12:38:32 -85.363017 2.767911 BFGS: 95 12:38:32 -85.652143 2.783628 BFGS: 96 12:38:32 -86.179315 2.801798 BFGS: 97 12:38:33 -86.456654 2.825658 BFGS: 98 12:38:33 -86.618409 2.943908 BFGS: 99 12:38:33 -86.769916 2.911989 BFGS: 100 12:38:33 -86.916252 2.878143 BFGS: 101 12:38:34 -87.056262 2.798334 BFGS: 102 12:38:34 -87.197494 2.745527 BFGS: 103 12:38:34 -87.340062 2.691416 BFGS: 104 12:38:34 -87.494606 2.680101 BFGS: 105 12:38:35 -87.661582 2.662849 BFGS: 106 12:38:35 -87.845233 2.664695 BFGS: 107 12:38:35 -88.043561 2.649061 BFGS: 108 12:38:36 -88.259547 2.642701 BFGS: 109 12:38:36 -88.491833 2.622177 BFGS: 110 12:38:36 -88.741896 2.611479 BFGS: 111 12:38:36 -89.008125 2.581344 BFGS: 112 12:38:37 -89.289934 2.558268 BFGS: 113 12:38:37 -89.582087 2.526210 BFGS: 114 12:38:37 -89.881068 2.502011 BFGS: 115 12:38:37 -90.180654 2.465196 BFGS: 116 12:38:37 -90.478409 2.432483 BFGS: 117 12:38:38 -90.772684 2.391266 BFGS: 118 12:38:38 -91.063685 2.289983 BFGS: 119 12:38:38 -91.351025 2.143305 BFGS: 120 12:38:38 -91.644786 2.291323 BFGS: 121 12:38:39 -91.922941 2.177007 BFGS: 122 12:38:39 -92.213966 2.257413 BFGS: 123 12:38:39 -92.523090 2.338784 BFGS: 124 12:38:39 -92.884247 2.480334 BFGS: 125 12:38:39 -93.064407 5.931071 BFGS: 126 12:38:40 -93.403223 5.155738 BFGS: 127 12:38:40 -93.700155 4.750612 BFGS: 128 12:38:40 -94.010272 4.229639 BFGS: 129 12:38:40 -94.554487 5.282120 BFGS: 130 12:38:41 -94.887564 7.239413 BFGS: 131 12:38:41 -95.208239 8.024111 BFGS: 132 12:38:41 -95.501678 8.594707 BFGS: 133 12:38:41 -95.815855 9.379563 BFGS: 134 12:38:41 -96.120230 10.069831 BFGS: 135 12:38:42 -96.417247 10.668049 BFGS: 136 12:38:42 -96.711137 11.183516 BFGS: 137 12:38:42 -96.999486 11.588610 BFGS: 138 12:38:42 -97.281875 11.876544 BFGS: 139 12:38:42 -97.560115 12.032741 BFGS: 140 12:38:42 -97.833118 12.021767 BFGS: 141 12:38:43 -98.099139 11.825250 BFGS: 142 12:38:43 -98.356189 11.425272 BFGS: 143 12:38:43 -98.601850 10.816232 BFGS: 144 12:38:43 -98.833670 10.012893 BFGS: 145 12:38:43 -99.049956 9.057149 BFGS: 146 12:38:44 -99.250497 8.015348 BFGS: 147 12:38:44 -99.436748 6.962196 BFGS: 148 12:38:44 -99.611303 5.961040 BFGS: 149 12:38:44 -99.777088 5.053547 BFGS: 150 12:38:44 -99.936766 4.262350 BFGS: 151 12:38:44 -100.092435 3.598610 BFGS: 152 12:38:45 -100.245770 3.142884 BFGS: 153 12:38:45 -100.399215 3.180152 BFGS: 154 12:38:45 -100.553363 3.226190 BFGS: 155 12:38:45 -100.707585 3.264190 BFGS: 156 12:38:45 -100.861709 3.295884 BFGS: 157 12:38:45 -101.015496 3.321647 BFGS: 158 12:38:45 -101.168798 3.342297 BFGS: 159 12:38:46 -101.321501 3.358519 BFGS: 160 12:38:46 -101.473525 3.370907 BFGS: 161 12:38:46 -101.624812 3.379953 BFGS: 162 12:38:46 -101.775319 3.386031 BFGS: 163 12:38:46 -101.925005 3.389436 BFGS: 164 12:38:46 -102.073838 3.390433 BFGS: 165 12:38:47 -102.221794 3.389254 BFGS: 166 12:38:47 -102.368596 3.233060 BFGS: 167 12:38:47 -102.513231 3.125270 BFGS: 168 12:38:47 -102.657772 3.234820 BFGS: 169 12:38:47 -102.800783 3.189810 BFGS: 170 12:38:48 -102.942925 3.206355 BFGS: 171 12:38:48 -103.084079 3.198693 BFGS: 172 12:38:48 -103.224292 3.197828 BFGS: 173 12:38:48 -103.363549 3.192461 BFGS: 174 12:38:48 -103.501850 3.186879 BFGS: 175 12:38:48 -103.639190 3.179460 BFGS: 176 12:38:49 -103.775564 3.170869 BFGS: 177 12:38:49 -103.910966 3.160862 BFGS: 178 12:38:49 -104.045387 3.149566 BFGS: 179 12:38:49 -104.178821 3.136957 BFGS: 180 12:38:49 -104.311259 3.123077 BFGS: 181 12:38:49 -104.442691 3.107932 BFGS: 182 12:38:50 -104.573109 3.091546 BFGS: 183 12:38:50 -104.702501 3.073937 BFGS: 184 12:38:50 -104.830856 3.055125 BFGS: 185 12:38:50 -104.958163 3.035145 BFGS: 186 12:38:50 -105.084410 3.014038 BFGS: 187 12:38:51 -105.209585 2.991851 BFGS: 188 12:38:51 -105.333675 2.968650 BFGS: 189 12:38:51 -105.456667 2.944517 BFGS: 190 12:38:51 -105.578550 2.919541 BFGS: 191 12:38:51 -105.699322 2.893834 BFGS: 192 12:38:51 -105.818982 2.867584 BFGS: 193 12:38:52 -105.937511 2.840957 BFGS: 194 12:38:52 -106.054898 2.814068 BFGS: 195 12:38:52 -106.171131 2.787091 BFGS: 196 12:38:52 -106.286202 2.760265 BFGS: 197 12:38:52 -106.400096 2.733917 BFGS: 198 12:38:52 -106.512714 2.708949 BFGS: 199 12:38:53 -106.624051 2.684415 BFGS: 200 12:38:53 -106.734217 2.646075 BFGS: 201 12:38:53 -106.842696 2.591789 BFGS: 202 12:38:53 -106.949413 2.543536 BFGS: 203 12:38:53 -107.054427 2.490760 BFGS: 204 12:38:54 -107.157722 2.442518 BFGS: 205 12:38:54 -107.259335 2.394001 BFGS: 206 12:38:54 -107.359276 2.350491 BFGS: 207 12:38:54 -107.457607 2.309839 BFGS: 208 12:38:54 -107.554524 2.275286 BFGS: 209 12:38:54 -107.650117 2.233422 BFGS: 210 12:38:55 -107.743984 2.187337 BFGS: 211 12:38:55 -107.836281 2.142722 BFGS: 212 12:38:55 -107.927157 2.096225 BFGS: 213 12:38:55 -108.016703 2.053465 BFGS: 214 12:38:55 -108.105026 2.013111 BFGS: 215 12:38:56 -108.192149 1.974180 BFGS: 216 12:38:56 -108.277971 1.934413 BFGS: 217 12:38:56 -108.362225 1.890196 BFGS: 218 12:38:56 -108.444515 1.836716 BFGS: 219 12:38:56 -108.524507 1.770054 BFGS: 220 12:38:56 -108.602125 1.691980 BFGS: 221 12:38:57 -108.677603 1.614510 BFGS: 222 12:38:57 -108.751170 1.522211 BFGS: 223 12:38:57 -108.822892 1.432756 BFGS: 224 12:38:57 -108.892864 1.349331 BFGS: 225 12:38:57 -108.961167 1.277106 BFGS: 226 12:38:57 -109.027868 1.217018 BFGS: 227 12:38:58 -109.093071 1.171363 BFGS: 228 12:38:58 -109.156943 1.159454 BFGS: 229 12:38:58 -109.219600 1.158085 BFGS: 230 12:38:58 -109.281103 1.159781 BFGS: 231 12:38:58 -109.341465 1.162408 BFGS: 232 12:38:58 -109.400691 1.166764 BFGS: 233 12:38:59 -109.458796 1.173004 BFGS: 234 12:38:59 -109.515803 1.181692 BFGS: 235 12:38:59 -109.571742 1.192889 BFGS: 236 12:38:59 -109.626655 1.206722 BFGS: 237 12:38:59 -109.680586 1.223069 BFGS: 238 12:39:00 -109.733577 1.272930 BFGS: 239 12:39:00 -109.785503 1.274988 BFGS: 240 12:39:00 -109.836722 1.327903 BFGS: 241 12:39:00 -109.886999 1.315183 BFGS: 242 12:39:00 -109.936741 1.384938 BFGS: 243 12:39:00 -109.985579 1.363740 BFGS: 244 12:39:01 -110.034012 1.435243 BFGS: 245 12:39:01 -110.081660 1.422829 BFGS: 246 12:39:01 -110.128958 1.486129 BFGS: 247 12:39:01 -110.175624 1.485722 BFGS: 248 12:39:01 -110.221986 1.538353 BFGS: 249 12:39:02 -110.267858 1.548677 BFGS: 250 12:39:02 -110.313470 1.592987 BFGS: 251 12:39:02 -110.358711 1.610035 BFGS: 252 12:39:02 -110.403740 1.648794 BFGS: 253 12:39:02 -110.448491 1.669399 BFGS: 254 12:39:02 -110.493081 1.704386 BFGS: 255 12:39:03 -110.537467 1.726534 BFGS: 256 12:39:03 -110.581739 1.758747 BFGS: 257 12:39:03 -110.625869 1.781212 BFGS: 258 12:39:03 -110.669927 1.811194 BFGS: 259 12:39:03 -110.713892 1.833199 BFGS: 260 12:39:04 -110.757823 1.861256 BFGS: 261 12:39:04 -110.801698 1.882285 BFGS: 262 12:39:04 -110.845570 1.908612 BFGS: 263 12:39:04 -110.889417 1.928299 BFGS: 264 12:39:04 -110.933286 1.953063 BFGS: 265 12:39:05 -110.977151 1.971119 BFGS: 266 12:39:05 -111.021058 1.994493 BFGS: 267 12:39:05 -111.064976 2.010640 BFGS: 268 12:39:05 -111.108950 2.032843 BFGS: 269 12:39:05 -111.152941 2.046770 BFGS: 270 12:39:06 -111.197001 2.068113 BFGS: 271 12:39:06 -111.241076 2.079416 BFGS: 272 12:39:06 -111.285231 2.100370 BFGS: 273 12:39:06 -111.329394 2.108548 BFGS: 274 12:39:06 -111.373649 2.129946 BFGS: 275 12:39:06 -111.417895 2.134448 BFGS: 276 12:39:07 -111.462248 2.157443 BFGS: 277 12:39:07 -111.506566 2.157598 BFGS: 278 12:39:07 -111.551009 2.183320 BFGS: 279 12:39:07 -111.595382 2.178760 BFGS: 280 12:39:07 -111.639898 2.207386 BFGS: 281 12:39:08 -111.684310 2.199121 BFGS: 282 12:39:08 -111.728869 2.228661 BFGS: 283 12:39:08 -111.773305 2.219469 BFGS: 284 12:39:08 -111.817869 2.246455 BFGS: 285 12:39:09 -111.862307 2.238657 BFGS: 286 12:39:09 -111.906832 2.260632 BFGS: 287 12:39:09 -111.951226 2.253979 BFGS: 288 12:39:09 -111.995654 2.269846 BFGS: 289 12:39:09 -112.039933 2.262026 BFGS: 290 12:39:10 -112.084182 2.270648 BFGS: 291 12:39:10 -112.128247 2.258255 BFGS: 292 12:39:10 -112.172219 2.257545 BFGS: 293 12:39:10 -112.216292 2.236465 BFGS: 294 12:39:10 -112.260227 2.235543 BFGS: 295 12:39:10 -112.303891 2.220023 BFGS: 296 12:39:11 -112.347399 2.221484 BFGS: 297 12:39:11 -112.390642 2.207035 BFGS: 298 12:39:11 -112.433732 2.208975 BFGS: 299 12:39:11 -112.476550 2.194382 BFGS: 300 12:39:11 -112.519205 2.196154 BFGS: 301 12:39:11 -112.561574 2.180811 BFGS: 302 12:39:12 -112.603764 2.182142 BFGS: 303 12:39:12 -112.645650 2.165663 BFGS: 304 12:39:12 -112.687338 2.166493 BFGS: 305 12:39:12 -112.728700 2.148583 BFGS: 306 12:39:12 -112.769847 2.149007 BFGS: 307 12:39:12 -112.810646 2.129385 BFGS: 308 12:39:13 -112.851213 2.129635 BFGS: 309 12:39:13 -112.891408 2.107986 BFGS: 310 12:39:13 -112.931359 2.108423 BFGS: 311 12:39:13 -112.970913 2.084364 BFGS: 312 12:39:13 -113.010213 2.085476 BFGS: 313 12:39:14 -113.049090 2.058550 BFGS: 314 12:39:14 -113.087699 2.060924 BFGS: 315 12:39:14 -113.125806 2.029448 BFGS: 316 12:39:14 -113.163599 2.031845 BFGS: 317 12:39:14 -113.200874 1.995403 BFGS: 318 12:39:14 -113.237842 1.999343 BFGS: 319 12:39:15 -113.274267 1.958613 BFGS: 320 12:39:15 -113.310385 1.964352 BFGS: 321 12:39:15 -113.345940 1.920086 BFGS: 322 12:39:15 -113.381185 1.926659 BFGS: 323 12:39:15 -113.415859 1.880386 BFGS: 324 12:39:15 -113.450214 1.886016 BFGS: 325 12:39:16 -113.484003 1.839703 BFGS: 326 12:39:16 -113.517462 1.842570 BFGS: 327 12:39:16 -113.550371 1.797854 BFGS: 328 12:39:16 -113.582936 1.796922 BFGS: 329 12:39:16 -113.614983 1.754678 BFGS: 330 12:39:17 -113.646766 1.749560 BFGS: 331 12:39:17 -113.678283 1.709338 BFGS: 332 12:39:17 -113.709857 1.697959 BFGS: 333 12:39:17 -113.742393 1.674262 BFGS: 334 12:39:17 -113.777194 1.684660 BFGS: 335 12:39:18 -113.814868 1.683183 BFGS: 336 12:39:18 -113.854854 1.706739 BFGS: 337 12:39:18 -113.894253 1.694988 BFGS: 338 12:39:18 -113.931210 1.716772 BFGS: 339 12:39:18 -113.964798 1.694395 BFGS: 340 12:39:19 -113.995429 1.679593 BFGS: 341 12:39:19 -114.024568 1.574648 BFGS: 342 12:39:19 -114.054682 1.487040 BFGS: 343 12:39:19 -114.087833 1.311470 BFGS: 344 12:39:19 -114.159213 1.759086 BFGS: 345 12:39:20 -114.214852 2.109120 BFGS: 346 12:39:20 -114.265729 2.434168 BFGS: 347 12:39:20 -114.315117 2.540657 BFGS: 348 12:39:20 -114.363309 2.677325 BFGS: 349 12:39:20 -114.410180 2.693358 BFGS: 350 12:39:20 -114.455727 2.740128 BFGS: 351 12:39:21 -114.499818 2.715619 BFGS: 352 12:39:21 -114.542537 2.717742 BFGS: 353 12:39:21 -114.583852 2.678634 BFGS: 354 12:39:21 -114.623869 2.659589 BFGS: 355 12:39:21 -114.662562 2.614532 BFGS: 356 12:39:22 -114.699915 2.577263 BFGS: 357 12:39:22 -114.735723 2.512621 BFGS: 358 12:39:22 -114.769680 2.433376 BFGS: 359 12:39:22 -114.801315 2.307748 BFGS: 360 12:39:22 -114.830976 2.178351 BFGS: 361 12:39:23 -114.859413 2.087540 BFGS: 362 12:39:23 -114.886457 1.989843 BFGS: 363 12:39:23 -114.912499 1.917286 BFGS: 364 12:39:23 -114.937958 1.854369 BFGS: 365 12:39:23 -114.963354 1.818365 BFGS: 366 12:39:24 -114.989661 1.792156 BFGS: 367 12:39:24 -115.017961 1.769839 BFGS: 368 12:39:24 -115.048527 1.735225 BFGS: 369 12:39:24 -115.080020 1.683904 BFGS: 370 12:39:24 -115.109197 1.599540 BFGS: 371 12:39:24 -115.133617 1.440394 BFGS: 372 12:39:25 -115.155121 1.250499 BFGS: 373 12:39:25 -115.177226 1.144687 BFGS: 374 12:39:25 -115.198085 1.059426 BFGS: 375 12:39:25 -115.218108 0.984798 BFGS: 376 12:39:25 -115.237491 0.920432 BFGS: 377 12:39:26 -115.256383 0.861979 BFGS: 378 12:39:26 -115.274887 0.811847 BFGS: 379 12:39:26 -115.293156 0.766403 BFGS: 380 12:39:26 -115.311385 0.728612 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BFGS: 681 12:40:19 -119.905477 0.817416 BFGS: 682 12:40:20 -119.909246 0.821427 BFGS: 683 12:40:20 -119.913002 0.825535 BFGS: 684 12:40:20 -119.916745 0.829767 BFGS: 685 12:40:20 -119.920476 0.834137 BFGS: 686 12:40:20 -119.924199 0.838656 BFGS: 687 12:40:20 -119.927913 0.843327 BFGS: 688 12:40:21 -119.931620 0.848151 BFGS: 689 12:40:21 -119.935323 0.853126 BFGS: 690 12:40:21 -119.939022 0.858248 BFGS: 691 12:40:21 -119.942719 0.863512 BFGS: 692 12:40:21 -119.946415 0.868910 BFGS: 693 12:40:21 -119.950111 0.874436 BFGS: 694 12:40:22 -119.953808 0.880082 BFGS: 695 12:40:22 -119.957507 0.885837 BFGS: 696 12:40:22 -119.961209 0.891694 BFGS: 697 12:40:22 -119.964914 0.897642 BFGS: 698 12:40:22 -119.968622 0.903673 BFGS: 699 12:40:23 -119.972334 0.909777 BFGS: 700 12:40:23 -119.976050 0.915944 BFGS: 701 12:40:23 -119.979771 0.922165 BFGS: 702 12:40:23 -119.983495 0.928431 BFGS: 703 12:40:23 -119.987223 0.934731 BFGS: 704 12:40:23 -119.990955 0.941057 BFGS: 705 12:40:24 -119.994691 0.947399 BFGS: 706 12:40:24 -119.998419 0.951615 BFGS: 707 12:40:24 -120.002033 0.953273 BFGS: 708 12:40:24 -120.005564 0.954191 BFGS: 709 12:40:24 -120.009051 0.954671 BFGS: 710 12:40:24 -120.012491 0.954825 BFGS: 711 12:40:25 -120.015889 0.954755 BFGS: 712 12:40:25 -120.019249 0.954485 BFGS: 713 12:40:25 -120.022574 0.954047 BFGS: 714 12:40:25 -120.025869 0.953455 BFGS: 715 12:40:25 -120.029139 0.952721 BFGS: 716 12:40:25 -120.032391 0.951850 BFGS: 717 12:40:25 -120.035630 0.951580 BFGS: 718 12:40:26 -120.038864 0.957464 BFGS: 719 12:40:26 -120.042100 0.963273 BFGS: 720 12:40:26 -120.045345 0.968995 BFGS: 721 12:40:26 -120.048607 0.974619 BFGS: 722 12:40:26 -120.051893 0.980135 BFGS: 723 12:40:26 -120.055210 0.985535 BFGS: 724 12:40:27 -120.058566 0.990809 BFGS: 725 12:40:27 -120.061966 0.995951 BFGS: 726 12:40:27 -120.065418 1.000955 BFGS: 727 12:40:27 -120.068927 1.005813 BFGS: 728 12:40:27 -120.072498 1.010524 BFGS: 729 12:40:28 -120.076136 1.015081 BFGS: 730 12:40:28 -120.079844 1.019484 BFGS: 731 12:40:28 -120.083626 1.023730 BFGS: 732 12:40:28 -120.087484 1.027818 BFGS: 733 12:40:28 -120.091422 1.031748 BFGS: 734 12:40:28 -120.095439 1.035520 BFGS: 735 12:40:29 -120.099538 1.039136 BFGS: 736 12:40:29 -120.103719 1.042596 BFGS: 737 12:40:29 -120.107982 1.045903 BFGS: 738 12:40:29 -120.112328 1.049058 BFGS: 739 12:40:29 -120.116755 1.052065 BFGS: 740 12:40:29 -120.121263 1.054927 BFGS: 741 12:40:30 -120.125851 1.057645 BFGS: 742 12:40:30 -120.130519 1.060223 BFGS: 743 12:40:30 -120.135264 1.062664 BFGS: 744 12:40:30 -120.140085 1.064972 BFGS: 745 12:40:30 -120.144980 1.067150 BFGS: 746 12:40:30 -120.149949 1.069200 BFGS: 747 12:40:31 -120.154989 1.071126 BFGS: 748 12:40:31 -120.160099 1.072930 BFGS: 749 12:40:31 -120.165276 1.074618 BFGS: 750 12:40:31 -120.170519 1.076190 BFGS: 751 12:40:31 -120.175827 1.077650 BFGS: 752 12:40:31 -120.181196 1.079001 BFGS: 753 12:40:32 -120.186627 1.080245 BFGS: 754 12:40:32 -120.192116 1.081386 BFGS: 755 12:40:32 -120.197662 1.082426 BFGS: 756 12:40:32 -120.203264 1.083367 BFGS: 757 12:40:32 -120.208919 1.084212 BFGS: 758 12:40:33 -120.214618 1.076002 BFGS: 759 12:40:33 -120.220214 1.069112 BFGS: 760 12:40:33 -120.225844 1.061910 BFGS: 761 12:40:33 -120.231443 1.055341 BFGS: 762 12:40:33 -120.237042 1.048519 BFGS: 763 12:40:33 -120.242619 1.041935 BFGS: 764 12:40:34 -120.248188 1.035208 BFGS: 765 12:40:34 -120.253739 1.028599 BFGS: 766 12:40:34 -120.259279 1.021901 BFGS: 767 12:40:34 -120.264804 1.015268 BFGS: 768 12:40:34 -120.270317 1.008571 BFGS: 769 12:40:34 -120.275816 1.001912 BFGS: 770 12:40:35 -120.281304 0.995204 BFGS: 771 12:40:35 -120.286778 0.988515 BFGS: 772 12:40:35 -120.292241 0.981787 BFGS: 773 12:40:35 -120.297690 0.975069 BFGS: 774 12:40:35 -120.302495 0.412884 BFGS: 775 12:40:35 -120.307205 0.517286 BFGS: 776 12:40:36 -120.311629 0.478241 BFGS: 777 12:40:36 -120.315378 0.535978 BFGS: 778 12:40:36 -120.319243 0.519394 BFGS: 779 12:40:36 -120.322859 0.529237 BFGS: 780 12:40:36 -120.326474 0.519336 BFGS: 781 12:40:37 -120.329963 0.516992 BFGS: 782 12:40:37 -120.333417 0.508642 BFGS: 783 12:40:37 -120.336792 0.503126 BFGS: 784 12:40:37 -120.340129 0.497320 BFGS: 785 12:40:37 -120.343410 0.494303 BFGS: 786 12:40:37 -120.346656 0.491656 BFGS: 787 12:40:38 -120.349861 0.490862 BFGS: 788 12:40:38 -120.353038 0.489589 BFGS: 789 12:40:38 -120.356184 0.488849 BFGS: 790 12:40:38 -120.359308 0.487901 BFGS: 791 12:40:38 -120.362410 0.487306 BFGS: 792 12:40:39 -120.365496 0.486620 BFGS: 793 12:40:39 -120.368566 0.486173 BFGS: 794 12:40:39 -120.371624 0.485686 BFGS: 795 12:40:39 -120.374673 0.485364 BFGS: 796 12:40:39 -120.377713 0.485023 BFGS: 797 12:40:39 -120.380748 0.484798 BFGS: 798 12:40:40 -120.383778 0.484562 BFGS: 799 12:40:40 -120.386805 0.484410 BFGS: 800 12:40:40 -120.389831 0.484250 BFGS: 801 12:40:40 -120.392857 0.484153 BFGS: 802 12:40:40 -120.395883 0.484050 BFGS: 803 12:40:40 -120.398911 0.483998 BFGS: 804 12:40:41 -120.401941 0.483942 BFGS: 805 12:40:41 -120.404975 0.483932 BFGS: 806 12:40:41 -120.408013 0.483919 BFGS: 807 12:40:41 -120.411055 0.483953 BFGS: 808 12:40:41 -120.414103 0.483988 BFGS: 809 12:40:41 -120.417156 0.484073 BFGS: 810 12:40:42 -120.420217 0.484396 BFGS: 811 12:40:42 -120.423284 0.487908 BFGS: 812 12:40:42 -120.426337 0.492525 BFGS: 813 12:40:42 -120.429409 0.492114 BFGS: 814 12:40:42 -120.432472 0.495997 BFGS: 815 12:40:42 -120.435549 0.495377 BFGS: 816 12:40:43 -120.438621 0.498961 BFGS: 817 12:40:43 -120.441708 0.498535 BFGS: 818 12:40:43 -120.444793 0.501974 BFGS: 819 12:40:43 -120.447895 0.501680 BFGS: 820 12:40:43 -120.450997 0.505070 BFGS: 821 12:40:44 -120.454117 0.504807 BFGS: 822 12:40:44 -120.457239 0.508237 BFGS: 823 12:40:44 -120.460379 0.507906 BFGS: 824 12:40:44 -120.463523 0.511470 BFGS: 825 12:40:44 -120.466686 0.510966 BFGS: 826 12:40:44 -120.469853 0.514771 BFGS: 827 12:40:45 -120.473040 0.513982 BFGS: 828 12:40:45 -120.476231 0.518151 BFGS: 829 12:40:45 -120.479444 0.516949 BFGS: 830 12:40:45 -120.482659 0.521620 BFGS: 831 12:40:45 -120.485899 0.519875 BFGS: 832 12:40:45 -120.489140 0.525806 BFGS: 833 12:40:46 -120.492407 0.524546 BFGS: 834 12:40:46 -120.495673 0.533299 BFGS: 835 12:40:46 -120.498968 0.531416 BFGS: 836 12:40:46 -120.502260 0.541059 BFGS: 837 12:40:46 -120.505583 0.538780 BFGS: 838 12:40:46 -120.508903 0.549002 BFGS: 839 12:40:47 -120.512253 0.546725 BFGS: 840 12:40:47 -120.515600 0.557100 BFGS: 841 12:40:47 -120.518977 0.555221 BFGS: 842 12:40:47 -120.522354 0.565405 BFGS: 843 12:40:47 -120.525758 0.564153 BFGS: 844 12:40:47 -120.529164 0.573994 BFGS: 845 12:40:48 -120.532595 0.573402 BFGS: 846 12:40:48 -120.536030 0.582918 BFGS: 847 12:40:48 -120.539489 0.582887 BFGS: 848 12:40:48 -120.542952 0.592191 BFGS: 849 12:40:48 -120.546440 0.592561 BFGS: 850 12:40:48 -120.549932 0.601807 BFGS: 851 12:40:49 -120.553447 0.602394 BFGS: 852 12:40:49 -120.556968 0.611757 BFGS: 853 12:40:49 -120.560511 0.612362 BFGS: 854 12:40:49 -120.564060 0.622032 BFGS: 855 12:40:49 -120.567632 0.622439 BFGS: 856 12:40:49 -120.571209 0.632630 BFGS: 857 12:40:50 -120.574810 0.632598 BFGS: 858 12:40:50 -120.578415 0.643557 BFGS: 859 12:40:50 -120.582044 0.642818 BFGS: 860 12:40:50 -120.585676 0.654818 BFGS: 861 12:40:50 -120.589334 0.653103 BFGS: 862 12:40:51 -120.592216 0.667033 BFGS: 863 12:40:51 -120.596396 0.533664 BFGS: 864 12:40:51 -120.602114 0.733982 BFGS: 865 12:40:51 -120.612798 0.651466 BFGS: 866 12:40:51 -120.629803 0.844260 BFGS: 867 12:40:51 -120.648452 0.638875 BFGS: 868 12:40:52 -120.666686 1.019660 BFGS: 869 12:40:52 -120.676943 0.499778 BFGS: 870 12:40:52 -120.690288 0.278242 BFGS: 871 12:40:52 -120.699460 0.251336 BFGS: 872 12:40:52 -120.705070 0.359530 BFGS: 873 12:40:52 -120.706516 0.289916 BFGS: 874 12:40:53 -120.707168 0.190933 BFGS: 875 12:40:53 -120.707510 0.176270 BFGS: 876 12:40:53 -120.708080 0.123855 BFGS: 877 12:40:53 -120.709002 0.200559 BFGS: 878 12:40:53 -120.709926 0.224632 BFGS: 879 12:40:53 -120.710685 0.149283 BFGS: 880 12:40:54 -120.711197 0.064261 BFGS: 881 12:40:54 -120.711551 0.089705 BFGS: 882 12:40:54 -120.711790 0.118451 BFGS: 883 12:40:54 -120.711891 0.077963 BFGS: 884 12:40:54 -120.711917 0.035344 BFGS: 885 12:40:54 -120.711927 0.011992 BFGS: 886 12:40:55 -120.711936 0.011765 BFGS: 887 12:40:55 -120.711941 0.010347 BFGS: 888 12:40:55 -120.711943 0.004417 BFGS: 889 12:40:55 -120.711943 0.001003 BFGS: 890 12:40:55 -120.711943 0.000269 BFGS: 891 12:40:55 -120.711943 0.000085 BFGS: 892 12:40:56 -120.711943 0.000016 BFGS: 893 12:40:56 -120.711943 0.000006 BFGS: 894 12:40:56 -120.711943 0.000002 BFGS: 895 12:40:56 -120.711943 0.000000 BFGS: 896 12:40:56 -120.711943 0.000000 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