element(s): ['N'] AFLOW prototype label: A_hR16_167_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['10.142266', '1.350768', '0.040610934', '0.22669274', '0.058986122', '0.54148134'] Parameter values for parameter set 1: ['9.8145673', '1.3690471', '0.95856322', '0.93964842', '0.77302193', '0.45675368'] model name: Sim_LAMMPS_Polymorphic_ZhouJonesChu_2017_GaInN__SM_887684855692_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0. 0. 0.04061093] [0.95097267 0.73423873 0.27572007]] spacegroup = 167 cell = [[10.1423, 0, 0], [-5.07115, 8.7834894528029, 0], [0, 0, 13.6998]] ========================================= Step Time Energy fmax BFGS: 0 14:58:08 3905.630644 468.619326 BFGS: 1 14:58:09 2918.926254 357.065457 BFGS: 2 14:58:09 2672.941177 331.962270 BFGS: 3 14:58:09 2531.867957 326.064788 BFGS: 4 14:58:10 2385.478828 304.659042 BFGS: 5 14:58:10 2228.892176 285.916234 BFGS: 6 14:58:11 2101.930889 270.796189 BFGS: 7 14:58:11 2006.311618 259.751136 BFGS: 8 14:58:12 1926.261702 250.527828 BFGS: 9 14:58:12 1856.999657 242.551916 BFGS: 10 14:58:12 1795.603739 235.482532 BFGS: 11 14:58:13 1740.211192 229.103988 BFGS: 12 14:58:13 1689.557470 223.270100 BFGS: 13 14:58:13 1642.743734 217.876900 BFGS: 14 14:58:14 1599.107685 212.847971 BFGS: 15 14:58:14 1558.146868 208.125239 BFGS: 16 14:58:15 1519.470796 203.663585 BFGS: 17 14:58:15 1482.769925 199.427229 BFGS: 18 14:58:15 1447.794591 195.387541 BFGS: 19 14:58:16 1414.340379 191.520630 BFGS: 20 14:58:16 1382.237890 187.807272 BFGS: 21 14:58:16 1351.344999 184.230894 BFGS: 22 14:58:16 1321.541586 180.777671 BFGS: 23 14:58:16 1292.724526 177.435826 BFGS: 24 14:58:16 1264.805295 174.195028 BFGS: 25 14:58:17 1237.707133 171.046465 BFGS: 26 14:58:17 1211.362960 167.982414 BFGS: 27 14:58:17 1185.713954 164.996112 BFGS: 28 14:58:17 1160.708213 162.081542 BFGS: 29 14:58:17 1136.299704 159.233523 BFGS: 30 14:58:17 1112.447516 156.447179 BFGS: 31 14:58:17 1089.115100 153.718391 BFGS: 32 14:58:17 1066.269760 151.043387 BFGS: 33 14:58:18 1043.882145 148.418762 BFGS: 34 14:58:18 1021.925864 145.841511 BFGS: 35 14:58:18 1000.377189 143.308806 BFGS: 36 14:58:18 979.214773 140.818354 BFGS: 37 14:58:18 958.419370 138.367770 BFGS: 38 14:58:18 937.973723 135.955127 BFGS: 39 14:58:18 917.862310 133.578610 BFGS: 40 14:58:18 898.071280 131.236627 BFGS: 41 14:58:18 878.588317 128.927749 BFGS: 42 14:58:18 859.402453 126.650598 BFGS: 43 14:58:19 840.504117 124.404101 BFGS: 44 14:58:19 821.884938 122.187346 BFGS: 45 14:58:19 803.537733 119.999442 BFGS: 46 14:58:19 785.456371 117.839535 BFGS: 47 14:58:19 767.635799 115.707177 BFGS: 48 14:58:19 750.071884 113.601735 BFGS: 49 14:58:19 732.761336 111.522874 BFGS: 50 14:58:19 715.701704 109.470220 BFGS: 51 14:58:19 698.891263 107.443529 BFGS: 52 14:58:20 682.328896 105.442745 BFGS: 53 14:58:20 666.014015 103.467647 BFGS: 54 14:58:20 649.946540 101.518257 BFGS: 55 14:58:20 634.126682 99.594614 BFGS: 56 14:58:20 618.554908 97.696683 BFGS: 57 14:58:20 603.231910 95.824602 BFGS: 58 14:58:21 588.158394 93.978493 BFGS: 59 14:58:21 573.335080 92.158375 BFGS: 60 14:58:21 558.762574 90.364374 BFGS: 61 14:58:22 544.441337 88.596668 BFGS: 62 14:58:22 530.371582 86.855194 BFGS: 63 14:58:22 516.553335 85.140224 BFGS: 64 14:58:22 502.986235 83.451660 BFGS: 65 14:58:23 489.669637 81.789563 BFGS: 66 14:58:23 476.602568 80.153870 BFGS: 67 14:58:23 463.783714 78.544697 BFGS: 68 14:58:23 451.211407 76.961800 BFGS: 69 14:58:24 438.883698 75.405154 BFGS: 70 14:58:24 426.798240 73.874640 BFGS: 71 14:58:24 414.952515 72.370043 BFGS: 72 14:58:24 403.343719 70.891151 BFGS: 73 14:58:25 391.968797 69.437807 BFGS: 74 14:58:25 380.824528 68.009640 BFGS: 75 14:58:25 369.907458 66.606580 BFGS: 76 14:58:26 359.214066 65.228192 BFGS: 77 14:58:26 348.740662 63.874185 BFGS: 78 14:58:26 338.483474 62.544264 BFGS: 79 14:58:26 328.438680 61.238128 BFGS: 80 14:58:26 318.602384 59.955331 BFGS: 81 14:58:27 308.970683 58.695611 BFGS: 82 14:58:27 299.539653 57.458480 BFGS: 83 14:58:27 290.305367 56.243757 BFGS: 84 14:58:27 281.263893 55.050991 BFGS: 85 14:58:28 272.411382 53.879750 BFGS: 86 14:58:28 263.743979 52.729785 BFGS: 87 14:58:28 255.257919 51.600561 BFGS: 88 14:58:29 246.949477 50.491891 BFGS: 89 14:58:29 238.814875 49.403292 BFGS: 90 14:58:29 230.850482 48.334387 BFGS: 91 14:58:29 223.052747 47.284866 BFGS: 92 14:58:29 215.418167 46.254358 BFGS: 93 14:58:29 207.943292 45.242531 BFGS: 94 14:58:30 200.624770 44.249055 BFGS: 95 14:58:30 193.459307 43.273491 BFGS: 96 14:58:30 186.443675 42.315634 BFGS: 97 14:58:30 179.574726 41.375020 BFGS: 98 14:58:30 172.849367 40.451441 BFGS: 99 14:58:30 166.264598 39.544494 BFGS: 100 14:58:30 159.859533 38.659796 BFGS: 101 14:58:30 153.640215 37.798210 BFGS: 102 14:58:30 147.599909 36.959039 BFGS: 103 14:58:31 141.732279 36.141487 BFGS: 104 14:58:31 136.031236 35.344876 BFGS: 105 14:58:31 130.490936 34.568525 BFGS: 106 14:58:31 125.105781 33.811769 BFGS: 107 14:58:31 119.870400 33.073977 BFGS: 108 14:58:32 114.779647 32.354557 BFGS: 109 14:58:32 109.828620 31.652919 BFGS: 110 14:58:32 105.012519 30.968495 BFGS: 111 14:58:32 100.326839 30.300750 BFGS: 112 14:58:32 95.767245 29.649173 BFGS: 113 14:58:33 91.329529 29.013255 BFGS: 114 14:58:33 87.009692 28.392518 BFGS: 115 14:58:33 82.803883 27.786512 BFGS: 116 14:58:34 78.708403 27.194776 BFGS: 117 14:58:34 74.719705 26.616891 BFGS: 118 14:58:34 70.834375 26.052444 BFGS: 119 14:58:35 67.049139 25.501041 BFGS: 120 14:58:35 63.360847 24.962291 BFGS: 121 14:58:35 59.766472 24.435838 BFGS: 122 14:58:36 56.263107 23.921324 BFGS: 123 14:58:36 52.847968 23.418396 BFGS: 124 14:58:36 49.518345 22.926745 BFGS: 125 14:58:36 46.271653 22.446035 BFGS: 126 14:58:36 43.105405 21.975970 BFGS: 127 14:58:36 40.017205 21.516253 BFGS: 128 14:58:37 37.004748 21.066599 BFGS: 129 14:58:37 34.065813 20.626736 BFGS: 130 14:58:37 31.198264 20.196392 BFGS: 131 14:58:37 28.400043 19.775316 BFGS: 132 14:58:37 25.669168 19.363257 BFGS: 133 14:58:38 23.003729 18.959985 BFGS: 134 14:58:38 20.401886 18.565267 BFGS: 135 14:58:38 17.861867 18.178875 BFGS: 136 14:58:39 15.381962 17.800600 BFGS: 137 14:58:39 12.960521 17.430235 BFGS: 138 14:58:39 10.595957 17.067576 BFGS: 139 14:58:39 8.286736 16.712432 BFGS: 140 14:58:40 6.031377 16.364610 BFGS: 141 14:58:40 3.828455 16.023941 BFGS: 142 14:58:40 1.676590 15.690233 BFGS: 143 14:58:41 -0.425549 15.363340 BFGS: 144 14:58:41 -2.479246 15.043079 BFGS: 145 14:58:41 -4.485742 14.729284 BFGS: 146 14:58:42 -6.446238 14.421838 BFGS: 147 14:58:42 -8.361892 14.120557 BFGS: 148 14:58:42 -10.233825 13.825307 BFGS: 149 14:58:43 -12.063121 13.535961 BFGS: 150 14:58:43 -13.850828 13.252362 BFGS: 151 14:58:43 -15.597961 12.974400 BFGS: 152 14:58:44 -17.305501 12.701931 BFGS: 153 14:58:44 -18.974400 12.434847 BFGS: 154 14:58:44 -20.605576 12.173016 BFGS: 155 14:58:44 -22.199922 11.916336 BFGS: 156 14:58:44 -23.758302 11.664680 BFGS: 157 14:58:45 -25.281554 11.417952 BFGS: 158 14:58:45 -26.770488 11.176038 BFGS: 159 14:58:45 -28.225893 10.938838 BFGS: 160 14:58:46 -29.648532 10.706256 BFGS: 161 14:58:46 -31.039147 10.478189 BFGS: 162 14:58:47 -32.398457 10.254545 BFGS: 163 14:58:47 -33.727162 10.035237 BFGS: 164 14:58:47 -35.025941 9.820174 BFGS: 165 14:58:48 -36.295453 9.609262 BFGS: 166 14:58:48 -37.536339 9.402421 BFGS: 167 14:58:48 -38.749223 9.199576 BFGS: 168 14:58:49 -39.934711 9.000644 BFGS: 169 14:58:49 -41.093394 8.805543 BFGS: 170 14:58:49 -42.225846 8.614201 BFGS: 171 14:58:49 -43.332625 8.426545 BFGS: 172 14:58:50 -44.414276 8.242501 BFGS: 173 14:58:50 -45.471329 8.062003 BFGS: 174 14:58:50 -46.504301 7.884979 BFGS: 175 14:58:50 -47.513697 7.711365 BFGS: 176 14:58:51 -48.500005 7.541096 BFGS: 177 14:58:51 -49.463707 7.374109 BFGS: 178 14:58:51 -50.405269 7.210342 BFGS: 179 14:58:51 -51.325147 7.049734 BFGS: 180 14:58:52 -52.223787 6.892231 BFGS: 181 14:58:52 -53.101623 6.737771 BFGS: 182 14:58:52 -53.959047 6.586308 BFGS: 183 14:58:53 -54.796539 6.437769 BFGS: 184 14:58:53 -55.614472 6.292111 BFGS: 185 14:58:53 -56.413242 6.149282 BFGS: 186 14:58:54 -57.193237 6.009231 BFGS: 187 14:58:54 -57.954837 5.871907 BFGS: 188 14:58:55 -58.698412 5.737263 BFGS: 189 14:58:55 -59.424325 5.605252 BFGS: 190 14:58:55 -60.132931 5.475825 BFGS: 191 14:58:55 -60.824579 5.348939 BFGS: 192 14:58:56 -61.499609 5.224550 BFGS: 193 14:58:56 -62.158356 5.102611 BFGS: 194 14:58:56 -62.801146 4.983081 BFGS: 195 14:58:56 -63.428301 4.865919 BFGS: 196 14:58:57 -64.040134 4.751086 BFGS: 197 14:58:57 -64.636954 4.638539 BFGS: 198 14:58:57 -65.219064 4.528239 BFGS: 199 14:58:57 -65.786766 4.420151 BFGS: 200 14:58:57 -66.340341 4.314237 BFGS: 201 14:58:58 -66.880082 4.210458 BFGS: 202 14:58:58 -67.406268 4.108780 BFGS: 203 14:58:58 -67.919176 4.009169 BFGS: 204 14:58:58 -68.419077 3.911591 BFGS: 205 14:58:59 -68.906240 3.816013 BFGS: 206 14:58:59 -69.380926 3.722400 BFGS: 207 14:58:59 -69.843395 3.630722 BFGS: 208 14:59:00 -70.293900 3.540950 BFGS: 209 14:59:00 -70.732692 3.453053 BFGS: 210 14:59:00 -71.160018 3.367000 BFGS: 211 14:59:01 -71.576122 3.282762 BFGS: 212 14:59:01 -71.981243 3.200315 BFGS: 213 14:59:01 -72.375619 3.119630 BFGS: 214 14:59:02 -72.759483 3.040681 BFGS: 215 14:59:02 -73.133067 2.963441 BFGS: 216 14:59:02 -73.496598 2.887887 BFGS: 217 14:59:02 -73.850303 2.813996 BFGS: 218 14:59:03 -74.194406 2.741743 BFGS: 219 14:59:03 -74.529127 2.671107 BFGS: 220 14:59:03 -74.854686 2.602065 BFGS: 221 14:59:03 -75.171302 2.534598 BFGS: 222 14:59:04 -75.479189 2.468686 BFGS: 223 14:59:04 -75.778565 2.404308 BFGS: 224 14:59:04 -76.069641 2.341445 BFGS: 225 14:59:05 -76.352631 2.280084 BFGS: 226 14:59:05 -76.627748 2.220202 BFGS: 227 14:59:05 -76.895202 2.161786 BFGS: 228 14:59:05 -77.155205 2.104819 BFGS: 229 14:59:06 -77.407968 2.049287 BFGS: 230 14:59:06 -77.653702 1.995175 BFGS: 231 14:59:06 -77.892619 1.942468 BFGS: 232 14:59:06 -78.124932 1.891151 BFGS: 233 14:59:07 -78.350852 1.841214 BFGS: 234 14:59:07 -78.570594 1.792641 BFGS: 235 14:59:07 -78.784373 1.745420 BFGS: 236 14:59:07 -78.992404 1.699536 BFGS: 237 14:59:08 -79.194907 1.654977 BFGS: 238 14:59:08 -79.392099 1.611725 BFGS: 239 14:59:08 -79.584201 1.569769 BFGS: 240 14:59:09 -79.771437 1.529089 BFGS: 241 14:59:09 -79.954030 1.489670 BFGS: 242 14:59:09 -80.132207 1.451493 BFGS: 243 14:59:09 -80.306195 1.414533 BFGS: 244 14:59:10 -80.476224 1.378768 BFGS: 245 14:59:10 -80.642524 1.344171 BFGS: 246 14:59:10 -80.805327 1.310711 BFGS: 247 14:59:10 -80.964866 1.278354 BFGS: 248 14:59:11 -81.121374 1.247060 BFGS: 249 14:59:11 -81.275085 1.216787 BFGS: 250 14:59:11 -81.426229 1.187484 BFGS: 251 14:59:11 -81.575041 1.159096 BFGS: 252 14:59:11 -81.721748 1.131563 BFGS: 253 14:59:11 -81.866579 1.104815 BFGS: 254 14:59:11 -82.009727 1.078781 BFGS: 255 14:59:11 -82.151478 1.053370 BFGS: 256 14:59:12 -82.292016 1.059136 BFGS: 257 14:59:12 -82.431556 1.081575 BFGS: 258 14:59:12 -82.570307 1.103051 BFGS: 259 14:59:12 -82.708472 1.123463 BFGS: 260 14:59:12 -82.843429 1.142306 BFGS: 261 14:59:12 -82.971604 1.159030 BFGS: 262 14:59:13 -83.093808 1.173738 BFGS: 263 14:59:13 -83.210742 1.186536 BFGS: 264 14:59:13 -83.323017 1.197518 BFGS: 265 14:59:13 -83.431165 1.206774 BFGS: 266 14:59:13 -83.535650 1.214388 BFGS: 267 14:59:13 -83.636876 1.220441 BFGS: 268 14:59:14 -83.735199 1.225007 BFGS: 269 14:59:14 -83.830933 1.228160 BFGS: 270 14:59:14 -83.924353 1.229968 BFGS: 271 14:59:14 -84.015702 1.230493 BFGS: 272 14:59:14 -84.105196 1.229798 BFGS: 273 14:59:14 -84.193026 1.227941 BFGS: 274 14:59:14 -84.279364 1.224977 BFGS: 275 14:59:14 -84.364362 1.220958 BFGS: 276 14:59:14 -84.448154 1.215934 BFGS: 277 14:59:14 -84.530864 1.209953 BFGS: 278 14:59:15 -84.612600 1.203057 BFGS: 279 14:59:15 -84.693460 1.195292 BFGS: 280 14:59:15 -84.773533 1.186697 BFGS: 281 14:59:15 -84.852883 1.177292 BFGS: 282 14:59:15 -84.931612 1.167149 BFGS: 283 14:59:15 -85.009771 1.156286 BFGS: 284 14:59:15 -85.087417 1.144733 BFGS: 285 14:59:15 -85.164604 1.132523 BFGS: 286 14:59:15 -85.241378 1.119684 BFGS: 287 14:59:16 -85.317784 1.106243 BFGS: 288 14:59:16 -85.393860 1.092227 BFGS: 289 14:59:16 -85.469640 1.077660 BFGS: 290 14:59:16 -85.545155 1.062565 BFGS: 291 14:59:16 -85.620434 1.046964 BFGS: 292 14:59:16 -85.695501 1.030877 BFGS: 293 14:59:16 -85.770378 1.014322 BFGS: 294 14:59:16 -85.845084 0.997317 BFGS: 295 14:59:16 -85.919636 0.979881 BFGS: 296 14:59:16 -85.994047 0.962026 BFGS: 297 14:59:17 -86.068331 0.943768 BFGS: 298 14:59:17 -86.142496 0.925121 BFGS: 299 14:59:17 -86.216550 0.906096 BFGS: 300 14:59:17 -86.290500 0.886706 BFGS: 301 14:59:17 -86.364349 0.866959 BFGS: 302 14:59:17 -86.438099 0.846867 BFGS: 303 14:59:17 -86.511751 0.826439 BFGS: 304 14:59:17 -86.585303 0.805681 BFGS: 305 14:59:17 -86.658752 0.784601 BFGS: 306 14:59:17 -86.732093 0.763206 BFGS: 307 14:59:18 -86.805319 0.741502 BFGS: 308 14:59:18 -86.878422 0.719494 BFGS: 309 14:59:18 -86.951393 0.697187 BFGS: 310 14:59:18 -87.024218 0.674584 BFGS: 311 14:59:18 -87.096886 0.651692 BFGS: 312 14:59:18 -87.169380 0.628510 BFGS: 313 14:59:18 -87.241683 0.605043 BFGS: 314 14:59:18 -87.313778 0.589513 BFGS: 315 14:59:18 -87.385643 0.577495 BFGS: 316 14:59:18 -87.457255 0.565249 BFGS: 317 14:59:19 -87.528590 0.552782 BFGS: 318 14:59:19 -87.599621 0.540099 BFGS: 319 14:59:19 -87.670319 0.527206 BFGS: 320 14:59:19 -87.740655 0.514105 BFGS: 321 14:59:19 -87.810593 0.500804 BFGS: 322 14:59:19 -87.880101 0.501566 BFGS: 323 14:59:19 -87.949138 0.540494 BFGS: 324 14:59:19 -88.017666 0.579750 BFGS: 325 14:59:19 -88.085658 0.619299 BFGS: 326 14:59:20 -88.153037 0.659099 BFGS: 327 14:59:20 -88.219771 0.699108 BFGS: 328 14:59:20 -88.285809 0.739283 BFGS: 329 14:59:20 -88.351099 0.779571 BFGS: 330 14:59:20 -88.415617 0.819923 BFGS: 331 14:59:20 -88.479240 0.860263 BFGS: 332 14:59:20 -88.541937 0.900536 BFGS: 333 14:59:20 -88.603646 0.940660 BFGS: 334 14:59:20 -88.664298 0.980554 BFGS: 335 14:59:20 -88.723824 1.020123 BFGS: 336 14:59:21 -88.780664 1.058221 BFGS: 337 14:59:21 -88.834715 1.094612 BFGS: 338 14:59:21 -88.886118 1.129214 BFGS: 339 14:59:21 -88.935012 1.161939 BFGS: 340 14:59:21 -88.981528 1.192690 BFGS: 341 14:59:21 -89.025798 1.221357 BFGS: 342 14:59:21 -89.067949 1.247821 BFGS: 343 14:59:21 -89.108110 1.271948 BFGS: 344 14:59:21 -89.146408 1.293594 BFGS: 345 14:59:21 -89.182973 1.312589 BFGS: 346 14:59:22 -89.217938 1.328746 BFGS: 347 14:59:22 -89.251442 1.341852 BFGS: 348 14:59:22 -89.283630 1.351662 BFGS: 349 14:59:22 -89.314656 1.357895 BFGS: 350 14:59:22 -89.344720 1.360221 BFGS: 351 14:59:22 -89.373935 1.358258 BFGS: 352 14:59:22 -89.402533 1.351542 BFGS: 353 14:59:22 -89.430739 1.339518 BFGS: 354 14:59:22 -89.458806 1.321502 BFGS: 355 14:59:22 -89.487027 1.296643 BFGS: 356 14:59:23 -89.515750 1.263838 BFGS: 357 14:59:23 -89.545393 1.221631 BFGS: 358 14:59:23 -89.576486 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-153.154497 4.059224 BFGS: 711 14:59:56 -153.320394 4.106237 BFGS: 712 14:59:56 -153.486972 4.152649 BFGS: 713 14:59:56 -153.654408 4.198382 BFGS: 714 14:59:56 -153.822773 4.243377 BFGS: 715 14:59:56 -153.992159 4.287564 BFGS: 716 14:59:56 -154.162678 4.330883 BFGS: 717 14:59:56 -154.334441 4.373269 BFGS: 718 14:59:57 -154.507565 4.414663 BFGS: 719 14:59:57 -154.682175 4.455010 BFGS: 720 14:59:57 -154.858402 4.494252 BFGS: 721 14:59:57 -155.036373 4.532339 BFGS: 722 14:59:57 -155.216210 4.569223 BFGS: 723 14:59:57 -155.398085 4.604850 BFGS: 724 14:59:57 -155.581984 4.639191 BFGS: 725 14:59:57 -155.768222 4.672203 BFGS: 726 14:59:57 -155.956759 4.703844 BFGS: 727 14:59:57 -156.147804 4.734088 BFGS: 728 14:59:57 -156.341393 4.762901 BFGS: 729 14:59:58 -156.537676 4.790260 BFGS: 730 14:59:58 -156.736711 4.816140 BFGS: 731 14:59:58 -156.938612 4.840521 BFGS: 732 14:59:58 -157.143431 4.863388 BFGS: 733 14:59:58 -157.351270 4.884722 BFGS: 734 14:59:58 -157.562168 4.904513 BFGS: 735 14:59:58 -157.776191 4.922753 BFGS: 736 14:59:58 -157.993399 4.939430 BFGS: 737 14:59:58 -158.213822 4.954542 BFGS: 738 14:59:58 -158.437509 4.968082 BFGS: 739 14:59:58 -158.664486 4.980045 BFGS: 740 14:59:59 -158.894790 4.990434 BFGS: 741 14:59:59 -159.128434 4.999243 BFGS: 742 14:59:59 -159.365442 5.006478 BFGS: 743 14:59:59 -159.605823 5.012135 BFGS: 744 14:59:59 -159.849588 5.016219 BFGS: 745 14:59:59 -160.096747 5.018729 BFGS: 746 14:59:59 -160.347294 5.019669 BFGS: 747 14:59:59 -160.601242 5.019041 BFGS: 748 14:59:59 -160.858575 5.016847 BFGS: 749 14:59:59 -161.119291 5.013090 BFGS: 750 15:00:00 -161.383378 5.007772 BFGS: 751 15:00:00 -161.650833 5.000895 BFGS: 752 15:00:00 -161.921641 4.992460 BFGS: 753 15:00:00 -162.195788 4.982471 BFGS: 754 15:00:00 -162.473234 4.970939 BFGS: 755 15:00:00 -162.754055 4.957833 BFGS: 756 15:00:00 -163.038074 4.943179 BFGS: 757 15:00:00 -163.325445 4.926960 BFGS: 758 15:00:00 -163.615954 4.909196 BFGS: 759 15:00:00 -163.909809 4.889857 BFGS: 760 15:00:00 -164.206723 4.868970 BFGS: 761 15:00:01 -164.506959 4.846496 BFGS: 762 15:00:01 -164.810153 4.822473 BFGS: 763 15:00:01 -165.116683 4.796843 BFGS: 764 15:00:01 -165.426038 4.769662 BFGS: 765 15:00:01 -165.738761 4.740842 BFGS: 766 15:00:01 -166.054116 4.710477 BFGS: 767 15:00:01 -166.372927 4.678430 BFGS: 768 15:00:01 -166.694111 4.644846 BFGS: 769 15:00:01 -167.018914 4.609517 BFGS: 770 15:00:01 -167.345702 4.572678 BFGS: 771 15:00:01 -167.676415 4.534000 BFGS: 772 15:00:02 -168.008524 4.493864 BFGS: 773 15:00:02 -168.345116 4.451742 BFGS: 774 15:00:02 -168.682165 4.408276 BFGS: 775 15:00:02 -169.024660 4.362589 BFGS: 776 15:00:02 -169.366119 4.315771 BFGS: 777 15:00:02 -169.714738 4.266338 BFGS: 778 15:00:02 -170.059795 4.216183 BFGS: 779 15:00:02 -170.415012 4.162747 BFGS: 780 15:00:02 -170.762461 4.109339 BFGS: 781 15:00:02 -171.125283 4.051496 BFGS: 782 15:00:03 -171.473305 3.995032 BFGS: 783 15:00:03 -171.845436 3.932178 BFGS: 784 15:00:03 -172.191630 3.872981 BFGS: 785 15:00:03 -172.575236 3.804319 BFGS: 786 15:00:03 -172.917579 3.742650 BFGS: 787 15:00:03 -173.312961 3.667665 BFGS: 788 15:00:03 -173.652520 3.603104 BFGS: 789 15:00:03 -174.053887 3.522576 BFGS: 790 15:00:03 -174.395858 3.453655 BFGS: 791 15:00:03 -174.794226 3.369201 BFGS: 792 15:00:03 -175.143074 3.294392 BFGS: 793 15:00:04 -175.523117 3.209160 BFGS: 794 15:00:04 -175.879481 3.127714 BFGS: 795 15:00:04 -176.237919 3.042439 BFGS: 796 15:00:04 -176.584017 2.958088 BFGS: 797 15:00:04 -176.921455 2.872748 BFGS: 798 15:00:04 -177.247712 2.787938 BFGS: 799 15:00:04 -177.564884 2.702537 BFGS: 800 15:00:04 -177.871614 2.617448 BFGS: 801 15:00:04 -178.169092 2.532027 BFGS: 802 15:00:04 -178.456605 2.446805 BFGS: 803 15:00:05 -178.734835 2.361417 BFGS: 804 15:00:05 -179.003417 2.276186 BFGS: 805 15:00:05 -179.262743 2.190906 BFGS: 806 15:00:05 -179.512637 2.105767 BFGS: 807 15:00:05 -179.753329 2.020662 BFGS: 808 15:00:05 -179.984742 1.935710 BFGS: 809 15:00:05 -180.207003 1.850855 BFGS: 810 15:00:05 -180.420083 1.766169 BFGS: 811 15:00:05 -180.624061 1.681630 BFGS: 812 15:00:05 -180.818922 1.597286 BFGS: 813 15:00:05 -181.004710 1.513127 BFGS: 814 15:00:06 -181.181419 1.429189 BFGS: 815 15:00:06 -181.349071 1.345468 BFGS: 816 15:00:06 -181.507657 1.261995 BFGS: 817 15:00:06 -181.657180 1.178765 BFGS: 818 15:00:06 -181.797632 1.095799 BFGS: 819 15:00:06 -181.929003 1.013101 BFGS: 820 15:00:06 -182.051274 0.930685 BFGS: 821 15:00:06 -182.164426 0.848549 BFGS: 822 15:00:06 -182.268430 0.766702 BFGS: 823 15:00:06 -182.363255 0.685142 BFGS: 824 15:00:06 -182.448863 0.603864 BFGS: 825 15:00:07 -182.525209 0.522866 BFGS: 826 15:00:07 -182.592238 0.442127 BFGS: 827 15:00:07 -182.649886 0.361620 BFGS: 828 15:00:07 -182.698078 0.281304 BFGS: 829 15:00:07 -182.736722 0.251940 BFGS: 830 15:00:07 -182.765714 0.218845 BFGS: 831 15:00:07 -182.784944 0.179586 BFGS: 832 15:00:07 -182.794429 0.128060 BFGS: 833 15:00:07 -182.797023 0.108812 BFGS: 834 15:00:07 -182.805990 0.054236 BFGS: 835 15:00:08 -182.809170 0.027117 BFGS: 836 15:00:08 -182.809770 0.005094 BFGS: 837 15:00:08 -182.809804 0.000950 BFGS: 838 15:00:08 -182.809805 0.000052 BFGS: 839 15:00:08 -182.809805 0.000019 BFGS: 840 15:00:08 -182.809805 0.000004 BFGS: 841 15:00:08 -182.809805 0.000000 BFGS: 842 15:00:08 -182.809805 0.000000 Minimization converged after 842 steps. Maximum force component: 1.0890596951175264e-08 eV/Angstrom Maximum stress component: 1.3117674387905424e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', '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 = [[0.00000000e+00 7.58941756e-32 1.25000000e-01] [1.00000000e+00 2.34975247e-32 3.75000000e-01] [6.66666667e-01 3.33333333e-01 4.58333333e-01] [6.66666667e-01 3.33333333e-01 7.08333333e-01] [3.33333333e-01 6.66666667e-01 7.91666667e-01] [3.33333333e-01 6.66666667e-01 4.16666667e-02] [0.00000000e+00 1.01119085e-16 8.75000000e-01] [3.88342398e-17 1.01119085e-16 6.25000000e-01] [6.66666667e-01 3.33333333e-01 2.08333333e-01] [6.66666667e-01 3.33333333e-01 9.58333333e-01] [3.33333333e-01 6.66666667e-01 5.41666667e-01] [3.33333333e-01 6.66666667e-01 2.91666667e-01] [8.33333333e-01 6.66666667e-01 2.91666667e-01] [3.33333333e-01 1.66666667e-01 2.91666667e-01] [8.33333333e-01 1.66666667e-01 2.91666667e-01] [6.66666667e-01 8.33333333e-01 2.08333333e-01] [1.66666667e-01 3.33333333e-01 2.08333333e-01] [1.66666667e-01 8.33333333e-01 2.08333333e-01] [5.00000000e-01 1.00000000e+00 6.25000000e-01] [3.50313112e-11 5.00000000e-01 6.25000000e-01] [5.00000000e-01 5.00000000e-01 6.25000000e-01] [3.33333333e-01 1.66666667e-01 5.41666667e-01] [8.33333333e-01 6.66666667e-01 5.41666667e-01] [8.33333333e-01 1.66666667e-01 5.41666667e-01] [1.66666667e-01 3.33333333e-01 9.58333333e-01] [6.66666667e-01 8.33333333e-01 9.58333333e-01] [1.66666667e-01 8.33333333e-01 9.58333333e-01] [1.00000000e+00 5.00000000e-01 8.75000000e-01] [5.00000000e-01 3.50324214e-11 8.75000000e-01] [5.00000000e-01 5.00000000e-01 8.75000000e-01] [1.66666667e-01 3.33333333e-01 7.08333333e-01] [6.66666667e-01 8.33333333e-01 7.08333333e-01] [1.66666667e-01 8.33333333e-01 7.08333333e-01] [3.33333333e-01 1.66666667e-01 7.91666667e-01] [8.33333333e-01 6.66666667e-01 7.91666667e-01] [8.33333333e-01 1.66666667e-01 7.91666667e-01] [8.33333333e-01 6.66666667e-01 4.16666667e-02] [3.33333333e-01 1.66666667e-01 4.16666667e-02] [8.33333333e-01 1.66666667e-01 4.16666667e-02] [3.50321994e-11 5.00000000e-01 1.25000000e-01] [5.00000000e-01 1.00000000e+00 1.25000000e-01] [5.00000000e-01 5.00000000e-01 1.25000000e-01] [5.00000000e-01 3.50326435e-11 3.75000000e-01] [1.00000000e+00 5.00000000e-01 3.75000000e-01] [5.00000000e-01 5.00000000e-01 3.75000000e-01] [6.66666667e-01 8.33333333e-01 4.58333333e-01] [1.66666667e-01 3.33333333e-01 4.58333333e-01] [1.66666667e-01 8.33333333e-01 4.58333333e-01]] cellpar = Cell([[9.925748546835177, 4.994650920842864e-17, -4.748648423634427e-32], [-4.962874273417588, 8.595950393135647, -8.929043196445366e-32], [-7.462944052976278e-32, 3.292656346229504e-31, 12.156509628159698]]) forces = [[-1.74000777e-30 2.94977697e-40 1.08905970e-08] [ 4.78502138e-30 -2.26033640e-30 -1.08905970e-08] [-8.70003887e-31 2.94977701e-40 1.08905970e-08] [ 4.45876992e-30 -2.44869777e-30 -1.08905970e-08] [-6.68579372e-41 2.94977705e-40 1.08905970e-08] [ 5.22002332e-30 -3.01378187e-30 -1.08905970e-08] [ 6.09002721e-30 -3.01378187e-30 -1.08905970e-08] [-3.48001555e-30 3.01378187e-30 1.08905970e-08] [ 3.91501749e-30 -2.26033640e-30 -1.08905970e-08] [-2.93626312e-30 3.57886597e-30 1.08905970e-08] [ 3.48001555e-30 -2.94977688e-40 -1.08905970e-08] [-1.74000777e-30 3.01378187e-30 1.08905970e-08] [ 6.47598161e-09 7.02314439e-09 3.23532953e-09] [-9.32021225e-09 2.09679239e-09 3.23532953e-09] [ 2.84423065e-09 -9.11993678e-09 3.23532953e-09] [ 2.84423065e-09 9.11993678e-09 -3.23532953e-09] [ 6.47598161e-09 -7.02314439e-09 -3.23532953e-09] [-9.32021225e-09 -2.09679239e-09 -3.23532953e-09] [ 6.47598161e-09 7.02314439e-09 3.23532953e-09] [-9.32021225e-09 2.09679239e-09 3.23532953e-09] [ 2.84423065e-09 -9.11993678e-09 3.23532953e-09] [ 2.84423065e-09 9.11993678e-09 -3.23532953e-09] [ 6.47598161e-09 -7.02314439e-09 -3.23532953e-09] [-9.32021225e-09 -2.09679239e-09 -3.23532953e-09] [ 6.47598161e-09 7.02314439e-09 3.23532953e-09] [-9.32021225e-09 2.09679239e-09 3.23532953e-09] [ 2.84423065e-09 -9.11993678e-09 3.23532953e-09] [ 2.84423065e-09 9.11993678e-09 -3.23532953e-09] [ 6.47598161e-09 -7.02314439e-09 -3.23532953e-09] [-9.32021225e-09 -2.09679239e-09 -3.23532953e-09] [-6.47598161e-09 -7.02314439e-09 -3.23532953e-09] [ 9.32021225e-09 -2.09679239e-09 -3.23532953e-09] [-2.84423065e-09 9.11993678e-09 -3.23532953e-09] [-2.84423065e-09 -9.11993678e-09 3.23532953e-09] [-6.47598161e-09 7.02314439e-09 3.23532953e-09] [ 9.32021225e-09 2.09679239e-09 3.23532953e-09] [-6.47598161e-09 -7.02314439e-09 -3.23532953e-09] [ 9.32021225e-09 -2.09679239e-09 -3.23532953e-09] [-2.84423065e-09 9.11993678e-09 -3.23532953e-09] [-2.84423065e-09 -9.11993678e-09 3.23532953e-09] [-6.47598161e-09 7.02314439e-09 3.23532953e-09] [ 9.32021225e-09 2.09679239e-09 3.23532953e-09] [-6.47598161e-09 -7.02314439e-09 -3.23532953e-09] [ 9.32021225e-09 -2.09679239e-09 -3.23532953e-09] [-2.84423065e-09 9.11993678e-09 -3.23532953e-09] [-2.84423065e-09 -9.11993678e-09 3.23532953e-09] [-6.47598161e-09 7.02314439e-09 3.23532953e-09] [ 9.32021225e-09 2.09679239e-09 3.23532953e-09]] stress = [-1.31176744e-10 -1.31176744e-10 -1.69101289e-12 2.68413963e-32 4.64906621e-32 3.12378486e-26] energy per atom = -3.8085375995451507 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0. 0. 0.95856322] [0.73361234 0.95011941 0.72314134]] spacegroup = 167 cell = [[9.8146, 0, 0], [-4.9073, 8.4996929279828, 0], [0, 0, 13.4366]] ========================================= Step Time Energy fmax BFGS: 0 15:00:14 3870.780569 467.709375 BFGS: 1 15:00:14 2885.922565 356.431646 BFGS: 2 15:00:14 2645.314993 331.449358 BFGS: 3 15:00:14 2506.398815 326.001528 BFGS: 4 15:00:14 2362.509398 304.973649 BFGS: 5 15:00:14 2206.246376 286.241616 BFGS: 6 15:00:14 2080.807991 271.296896 BFGS: 7 15:00:14 1986.965634 260.448363 BFGS: 8 15:00:14 1908.250721 251.375030 BFGS: 9 15:00:14 1840.064985 243.520226 BFGS: 10 15:00:14 1779.546304 236.549450 BFGS: 11 15:00:15 1724.873513 230.251737 BFGS: 12 15:00:15 1674.811381 224.484145 BFGS: 13 15:00:15 1628.482679 219.145091 BFGS: 14 15:00:15 1585.241623 214.159946 BFGS: 15 15:00:15 1544.598647 209.472031 BFGS: 16 15:00:15 1506.173854 205.037462 BFGS: 17 15:00:15 1469.666242 200.821502 BFGS: 18 15:00:15 1434.833313 196.795919 BFGS: 19 15:00:15 1401.476857 192.938056 BFGS: 20 15:00:15 1369.432775 189.228732 BFGS: 21 15:00:16 1338.563635 185.652125 BFGS: 22 15:00:16 1308.753179 182.194886 BFGS: 23 15:00:16 1279.902241 178.845326 BFGS: 24 15:00:16 1251.925569 175.593816 BFGS: 25 15:00:16 1224.749321 172.431723 BFGS: 26 15:00:16 1198.309174 169.351624 BFGS: 27 15:00:16 1172.548747 166.346986 BFGS: 28 15:00:16 1147.418239 163.412026 BFGS: 29 15:00:16 1122.873658 160.541691 BFGS: 30 15:00:16 1098.875869 157.731453 BFGS: 31 15:00:17 1075.390026 154.977273 BFGS: 32 15:00:17 1052.384602 152.275501 BFGS: 33 15:00:17 1029.831422 149.622844 BFGS: 34 15:00:17 1007.705081 147.016430 BFGS: 35 15:00:17 985.982538 144.453585 BFGS: 36 15:00:17 964.642917 141.931731 BFGS: 37 15:00:17 943.667234 139.448892 BFGS: 38 15:00:17 923.038165 137.002932 BFGS: 39 15:00:17 902.739896 134.592076 BFGS: 40 15:00:17 882.757931 132.214595 BFGS: 41 15:00:18 863.078990 129.868993 BFGS: 42 15:00:18 843.690859 127.553887 BFGS: 43 15:00:18 824.582306 125.267906 BFGS: 44 15:00:18 805.742979 123.009893 BFGS: 45 15:00:18 787.163335 120.778776 BFGS: 46 15:00:18 768.834552 118.573448 BFGS: 47 15:00:18 750.748449 116.393046 BFGS: 48 15:00:18 732.897482 114.236658 BFGS: 49 15:00:18 715.274648 112.103522 BFGS: 50 15:00:18 697.873425 109.992834 BFGS: 51 15:00:19 680.687805 107.903926 BFGS: 52 15:00:19 663.712171 105.836200 BFGS: 53 15:00:19 646.941272 103.788942 BFGS: 54 15:00:19 630.370292 101.761745 BFGS: 55 15:00:19 613.994650 99.754003 BFGS: 56 15:00:19 597.810111 97.765211 BFGS: 57 15:00:19 581.812734 95.795047 BFGS: 58 15:00:19 565.998801 93.843027 BFGS: 59 15:00:19 550.364821 91.908700 BFGS: 60 15:00:19 534.907527 89.991698 BFGS: 61 15:00:20 519.623809 88.091773 BFGS: 62 15:00:20 504.510754 86.208582 BFGS: 63 15:00:20 489.565565 84.341748 BFGS: 64 15:00:20 474.785623 82.490989 BFGS: 65 15:00:20 460.168380 80.656218 BFGS: 66 15:00:20 445.711415 78.836863 BFGS: 67 15:00:20 431.412377 77.032919 BFGS: 68 15:00:20 417.268970 75.244018 BFGS: 69 15:00:20 403.278959 73.470048 BFGS: 70 15:00:20 389.440226 71.710527 BFGS: 71 15:00:21 375.750556 69.965501 BFGS: 72 15:00:21 362.207834 68.234593 BFGS: 73 15:00:21 348.809920 66.517561 BFGS: 74 15:00:21 335.554695 64.814249 BFGS: 75 15:00:21 322.439991 63.124475 BFGS: 76 15:00:21 309.463667 61.447801 BFGS: 77 15:00:21 296.623461 59.784104 BFGS: 78 15:00:21 283.917147 58.133197 BFGS: 79 15:00:21 271.342431 56.494727 BFGS: 80 15:00:21 258.896931 54.868487 BFGS: 81 15:00:22 246.578199 53.254162 BFGS: 82 15:00:22 234.383748 51.651441 BFGS: 83 15:00:22 222.311020 50.060042 BFGS: 84 15:00:22 210.357262 48.479658 BFGS: 85 15:00:22 198.519715 46.909919 BFGS: 86 15:00:22 186.795473 45.350488 BFGS: 87 15:00:22 175.181531 43.800918 BFGS: 88 15:00:22 163.674773 42.260941 BFGS: 89 15:00:22 152.271915 40.730010 BFGS: 90 15:00:22 140.969504 39.207729 BFGS: 91 15:00:22 129.763951 37.693508 BFGS: 92 15:00:23 118.651463 36.186938 BFGS: 93 15:00:23 107.628061 34.687417 BFGS: 94 15:00:23 96.689568 33.194337 BFGS: 95 15:00:23 85.831500 31.707037 BFGS: 96 15:00:23 75.049137 30.224797 BFGS: 97 15:00:23 64.337455 28.746856 BFGS: 98 15:00:23 53.691105 27.272357 BFGS: 99 15:00:23 43.227496 25.817525 BFGS: 100 15:00:23 33.037031 24.395121 BFGS: 101 15:00:23 23.110989 23.004144 BFGS: 102 15:00:24 13.440881 21.643629 BFGS: 103 15:00:24 4.018384 20.312620 BFGS: 104 15:00:24 -5.164681 19.010121 BFGS: 105 15:00:24 -14.116332 17.735150 BFGS: 106 15:00:24 -22.844456 16.486657 BFGS: 107 15:00:24 -31.356973 15.263554 BFGS: 108 15:00:24 -39.661701 14.064603 BFGS: 109 15:00:24 -47.766523 12.888469 BFGS: 110 15:00:24 -55.679436 11.733543 BFGS: 111 15:00:24 -63.408626 10.597853 BFGS: 112 15:00:24 -70.962620 9.478826 BFGS: 113 15:00:25 -78.350437 8.372913 BFGS: 114 15:00:25 -85.581827 7.274836 BFGS: 115 15:00:25 -92.667654 6.176078 BFGS: 116 15:00:25 -99.620384 5.061358 BFGS: 117 15:00:25 -106.453779 3.899028 BFGS: 118 15:00:25 -112.740057 2.698456 BFGS: 119 15:00:25 -116.835357 2.474256 BFGS: 120 15:00:25 -119.145205 2.610538 BFGS: 121 15:00:25 -120.094502 2.672261 BFGS: 122 15:00:25 -120.605748 2.693310 BFGS: 123 15:00:25 -120.960047 2.695046 BFGS: 124 15:00:26 -121.284000 2.689957 BFGS: 125 15:00:26 -121.601302 2.681703 BFGS: 126 15:00:26 -121.917977 2.671662 BFGS: 127 15:00:26 -122.235826 2.660520 BFGS: 128 15:00:26 -122.555330 2.648622 BFGS: 129 15:00:26 -122.876530 2.636157 BFGS: 130 15:00:26 -123.199320 2.623235 BFGS: 131 15:00:26 -123.523544 2.609919 BFGS: 132 15:00:26 -123.849039 2.596243 BFGS: 133 15:00:26 -124.175646 2.582226 BFGS: 134 15:00:26 -124.503220 2.567871 BFGS: 135 15:00:27 -124.831625 2.553175 BFGS: 136 15:00:27 -125.160738 2.538133 BFGS: 137 15:00:27 -125.490445 2.522734 BFGS: 138 15:00:27 -125.820639 2.506963 BFGS: 139 15:00:27 -126.151221 2.490806 BFGS: 140 15:00:27 -126.482097 2.474252 BFGS: 141 15:00:27 -126.813176 2.457283 BFGS: 142 15:00:27 -127.144374 2.439885 BFGS: 143 15:00:27 -127.475606 2.422040 BFGS: 144 15:00:27 -127.806794 2.403741 BFGS: 145 15:00:27 -128.137858 2.384968 BFGS: 146 15:00:28 -128.468725 2.365715 BFGS: 147 15:00:28 -128.799321 2.345965 BFGS: 148 15:00:28 -129.129574 2.325712 BFGS: 149 15:00:28 -129.459416 2.304944 BFGS: 150 15:00:28 -129.788780 2.283653 BFGS: 151 15:00:28 -130.117599 2.261833 BFGS: 152 15:00:28 -130.445811 2.239479 BFGS: 153 15:00:28 -130.773354 2.216583 BFGS: 154 15:00:28 -131.100168 2.193141 BFGS: 155 15:00:28 -131.426194 2.169148 BFGS: 156 15:00:29 -131.751376 2.144606 BFGS: 157 15:00:29 -132.075659 2.119509 BFGS: 158 15:00:29 -132.399023 2.093880 BFGS: 159 15:00:29 -132.721346 2.067675 BFGS: 160 15:00:29 -133.042613 2.040909 BFGS: 161 15:00:29 -133.362776 2.013588 BFGS: 162 15:00:29 -133.681784 2.020343 BFGS: 163 15:00:29 -133.999593 2.031476 BFGS: 164 15:00:29 -134.316155 2.041925 BFGS: 165 15:00:29 -134.631426 2.051702 BFGS: 166 15:00:29 -134.945362 2.060820 BFGS: 167 15:00:30 -135.257921 2.069289 BFGS: 168 15:00:30 -135.569060 2.077121 BFGS: 169 15:00:30 -135.878739 2.084328 BFGS: 170 15:00:30 -136.186918 2.090923 BFGS: 171 15:00:30 -136.493556 2.096917 BFGS: 172 15:00:30 -136.798616 2.102323 BFGS: 173 15:00:30 -137.102060 2.107152 BFGS: 174 15:00:30 -137.403851 2.111418 BFGS: 175 15:00:30 -137.703951 2.115131 BFGS: 176 15:00:30 -138.002325 2.118305 BFGS: 177 15:00:30 -138.298938 2.120951 BFGS: 178 15:00:31 -138.593755 2.123083 BFGS: 179 15:00:31 -138.886742 2.124711 BFGS: 180 15:00:31 -139.177865 2.125847 BFGS: 181 15:00:31 -139.467091 2.126506 BFGS: 182 15:00:31 -139.754389 2.126699 BFGS: 183 15:00:31 -140.039726 2.126437 BFGS: 184 15:00:31 -140.323071 2.125735 BFGS: 185 15:00:31 -140.604395 2.124603 BFGS: 186 15:00:31 -140.883666 2.123054 BFGS: 187 15:00:31 -141.160857 2.121104 BFGS: 188 15:00:31 -141.435940 2.118761 BFGS: 189 15:00:32 -141.708886 2.116040 BFGS: 190 15:00:32 -141.979671 2.112954 BFGS: 191 15:00:32 -142.248268 2.109515 BFGS: 192 15:00:32 -142.514654 2.105739 BFGS: 193 15:00:32 -142.778807 2.101635 BFGS: 194 15:00:32 -143.040704 2.097219 BFGS: 195 15:00:32 -143.300327 2.092505 BFGS: 196 15:00:32 -143.557656 2.087504 BFGS: 197 15:00:32 -143.812676 2.082232 BFGS: 198 15:00:32 -144.065372 2.076702 BFGS: 199 15:00:33 -144.315733 2.070927 BFGS: 200 15:00:33 -144.563748 2.064922 BFGS: 201 15:00:33 -144.809412 2.058701 BFGS: 202 15:00:33 -145.052719 2.052277 BFGS: 203 15:00:33 -145.293668 2.045667 BFGS: 204 15:00:33 -145.532263 2.038881 BFGS: 205 15:00:33 -145.768508 2.031937 BFGS: 206 15:00:33 -146.002414 2.024847 BFGS: 207 15:00:33 -146.233995 2.017626 BFGS: 208 15:00:33 -146.463271 2.010291 BFGS: 209 15:00:33 -146.690265 2.002851 BFGS: 210 15:00:34 -146.915008 1.995326 BFGS: 211 15:00:34 -147.137535 1.987728 BFGS: 212 15:00:34 -147.357888 1.980071 BFGS: 213 15:00:34 -147.576116 1.972370 BFGS: 214 15:00:34 -147.792277 1.964642 BFGS: 215 15:00:34 -148.006436 1.956898 BFGS: 216 15:00:34 -148.218668 1.949155 BFGS: 217 15:00:34 -148.429074 1.941419 BFGS: 218 15:00:34 -148.637718 1.933720 BFGS: 219 15:00:34 -148.844603 1.926073 BFGS: 220 15:00:34 -149.044692 1.918685 BFGS: 221 15:00:35 -149.238375 1.915776 BFGS: 222 15:00:35 -149.426037 1.916194 BFGS: 223 15:00:35 -149.608060 1.916446 BFGS: 224 15:00:35 -149.784818 1.916522 BFGS: 225 15:00:35 -149.956678 1.916401 BFGS: 226 15:00:35 -150.123998 1.916069 BFGS: 227 15:00:35 -150.287130 1.915508 BFGS: 228 15:00:35 -150.446411 1.914703 BFGS: 229 15:00:35 -150.602171 1.913639 BFGS: 230 15:00:35 -150.754724 1.912291 BFGS: 231 15:00:35 -150.904375 1.910653 BFGS: 232 15:00:36 -151.051448 1.908740 BFGS: 233 15:00:36 -151.196153 1.906466 BFGS: 234 15:00:36 -151.338785 1.935220 BFGS: 235 15:00:36 -151.479594 1.977867 BFGS: 236 15:00:36 -151.618816 2.019548 BFGS: 237 15:00:36 -151.756671 2.060258 BFGS: 238 15:00:36 -151.893367 2.100000 BFGS: 239 15:00:36 -152.029097 2.138775 BFGS: 240 15:00:36 -152.164044 2.176586 BFGS: 241 15:00:36 -152.298373 2.213437 BFGS: 242 15:00:36 -152.432242 2.249335 BFGS: 243 15:00:37 -152.565795 2.284284 BFGS: 244 15:00:37 -152.699163 2.318298 BFGS: 245 15:00:37 -152.832470 2.351381 BFGS: 246 15:00:37 -152.965829 2.383543 BFGS: 247 15:00:37 -153.099343 2.414794 BFGS: 248 15:00:37 -153.233106 2.445146 BFGS: 249 15:00:37 -153.367205 2.474608 BFGS: 250 15:00:37 -153.501721 2.503192 BFGS: 251 15:00:37 -153.636725 2.530906 BFGS: 252 15:00:37 -153.772284 2.557765 BFGS: 253 15:00:37 -153.908458 2.583776 BFGS: 254 15:00:38 -154.045304 2.608955 BFGS: 255 15:00:38 -154.182872 2.633308 BFGS: 256 15:00:38 -154.321207 2.656846 BFGS: 257 15:00:38 -154.460354 2.679580 BFGS: 258 15:00:38 -154.600351 2.701518 BFGS: 259 15:00:38 -154.741233 2.722677 BFGS: 260 15:00:38 -154.883034 2.743057 BFGS: 261 15:00:38 -155.025783 2.762672 BFGS: 262 15:00:38 -155.169510 2.781531 BFGS: 263 15:00:38 -155.314273 2.799638 BFGS: 264 15:00:39 -155.460026 2.817001 BFGS: 265 15:00:39 -155.606829 2.833631 BFGS: 266 15:00:39 -155.754701 2.849535 BFGS: 267 15:00:39 -155.903662 2.864720 BFGS: 268 15:00:39 -156.053730 2.879191 BFGS: 269 15:00:39 -156.204922 2.892952 BFGS: 270 15:00:39 -156.357255 2.906012 BFGS: 271 15:00:39 -156.510743 2.918374 BFGS: 272 15:00:39 -156.665401 2.930044 BFGS: 273 15:00:39 -156.821242 2.941025 BFGS: 274 15:00:39 -156.978280 2.951324 BFGS: 275 15:00:40 -157.136526 2.963485 BFGS: 276 15:00:40 -157.295994 2.986796 BFGS: 277 15:00:40 -157.456694 3.009533 BFGS: 278 15:00:40 -157.618638 3.031694 BFGS: 279 15:00:40 -157.781836 3.053279 BFGS: 280 15:00:40 -157.946300 3.074284 BFGS: 281 15:00:40 -158.112038 3.094708 BFGS: 282 15:00:40 -158.279062 3.114548 BFGS: 283 15:00:40 -158.447380 3.133802 BFGS: 284 15:00:40 -158.617002 3.152465 BFGS: 285 15:00:40 -158.787937 3.170536 BFGS: 286 15:00:41 -158.960195 3.188009 BFGS: 287 15:00:41 -159.133784 3.204881 BFGS: 288 15:00:41 -159.308714 3.221146 BFGS: 289 15:00:41 -159.484992 3.236800 BFGS: 290 15:00:41 -159.662628 3.251837 BFGS: 291 15:00:41 -159.841629 3.266253 BFGS: 292 15:00:41 -160.022005 3.280039 BFGS: 293 15:00:41 -160.203763 3.293194 BFGS: 294 15:00:41 -160.386911 3.305709 BFGS: 295 15:00:41 -160.571457 3.317577 BFGS: 296 15:00:41 -160.757410 3.328791 BFGS: 297 15:00:42 -160.944776 3.339345 BFGS: 298 15:00:42 -161.133564 3.349231 BFGS: 299 15:00:42 -161.323781 3.358442 BFGS: 300 15:00:42 -161.515435 3.366971 BFGS: 301 15:00:42 -161.708532 3.374806 BFGS: 302 15:00:42 -161.903080 3.381942 BFGS: 303 15:00:42 -162.099085 3.388369 BFGS: 304 15:00:42 -162.296555 3.394079 BFGS: 305 15:00:42 -162.495496 3.399062 BFGS: 306 15:00:42 -162.695914 3.403311 BFGS: 307 15:00:42 -162.897815 3.406812 BFGS: 308 15:00:43 -163.101207 3.409558 BFGS: 309 15:00:43 -163.306093 3.411539 BFGS: 310 15:00:43 -163.512480 3.412744 BFGS: 311 15:00:43 -163.720372 3.413162 BFGS: 312 15:00:43 -163.929776 3.412782 BFGS: 313 15:00:43 -164.140729 3.411586 BFGS: 314 15:00:43 -164.353163 3.409579 BFGS: 315 15:00:43 -164.567119 3.406741 BFGS: 316 15:00:43 -164.782601 3.403058 BFGS: 317 15:00:43 -164.999612 3.398519 BFGS: 318 15:00:44 -165.218154 3.393112 BFGS: 319 15:00:44 -165.438230 3.386821 BFGS: 320 15:00:44 -165.659839 3.379638 BFGS: 321 15:00:44 -165.882983 3.371544 BFGS: 322 15:00:44 -166.107662 3.362529 BFGS: 323 15:00:44 -166.333876 3.352576 BFGS: 324 15:00:44 -166.561623 3.341671 BFGS: 325 15:00:44 -166.790901 3.329799 BFGS: 326 15:00:44 -167.021708 3.316945 BFGS: 327 15:00:44 -167.254039 3.303091 BFGS: 328 15:00:44 -167.487890 3.288222 BFGS: 329 15:00:45 -167.723239 3.272333 BFGS: 330 15:00:45 -167.960113 3.255381 BFGS: 331 15:00:45 -168.198487 3.237360 BFGS: 332 15:00:45 -168.438353 3.218251 BFGS: 333 15:00:45 -168.679701 3.198032 BFGS: 334 15:00:45 -168.922520 3.176685 BFGS: 335 15:00:45 -169.166796 3.154187 BFGS: 336 15:00:45 -169.412517 3.130518 BFGS: 337 15:00:45 -169.659666 3.105653 BFGS: 338 15:00:45 -169.908227 3.079564 BFGS: 339 15:00:45 -170.158181 3.052230 BFGS: 340 15:00:46 -170.409507 3.023621 BFGS: 341 15:00:46 -170.662183 2.993710 BFGS: 342 15:00:46 -170.916184 2.962466 BFGS: 343 15:00:46 -171.171484 2.929856 BFGS: 344 15:00:46 -171.428054 2.895847 BFGS: 345 15:00:46 -171.685863 2.860403 BFGS: 346 15:00:46 -171.944876 2.823485 BFGS: 347 15:00:46 -172.205056 2.785052 BFGS: 348 15:00:46 -172.466365 2.745059 BFGS: 349 15:00:46 -172.728758 2.703459 BFGS: 350 15:00:46 -172.992188 2.660199 BFGS: 351 15:00:47 -173.256607 2.615227 BFGS: 352 15:00:47 -173.521959 2.568480 BFGS: 353 15:00:47 -173.788184 2.519895 BFGS: 354 15:00:47 -174.055220 2.469397 BFGS: 355 15:00:47 -174.322998 2.416907 BFGS: 356 15:00:47 -174.591441 2.362341 BFGS: 357 15:00:47 -174.860470 2.305603 BFGS: 358 15:00:47 -175.129996 2.246583 BFGS: 359 15:00:47 -175.399922 2.185159 BFGS: 360 15:00:47 -175.670145 2.121198 BFGS: 361 15:00:47 -175.940548 2.095629 BFGS: 362 15:00:48 -176.211006 2.069210 BFGS: 363 15:00:48 -176.476249 2.041851 BFGS: 364 15:00:48 -176.731879 2.014017 BFGS: 365 15:00:48 -176.978115 1.985740 BFGS: 366 15:00:48 -177.215176 1.957049 BFGS: 367 15:00:48 -177.443279 1.927968 BFGS: 368 15:00:48 -177.662640 1.898527 BFGS: 369 15:00:48 -177.873469 1.868753 BFGS: 370 15:00:48 -178.075978 1.838675 BFGS: 371 15:00:48 -178.270371 1.808319 BFGS: 372 15:00:48 -178.456849 1.777714 BFGS: 373 15:00:49 -178.635611 1.746888 BFGS: 374 15:00:49 -178.806848 1.715871 BFGS: 375 15:00:49 -178.970747 1.684690 BFGS: 376 15:00:49 -179.127490 1.653379 BFGS: 377 15:00:49 -179.277253 1.648177 BFGS: 378 15:00:49 -179.420207 1.647812 BFGS: 379 15:00:49 -179.556517 1.644194 BFGS: 380 15:00:49 -179.686343 1.637162 BFGS: 381 15:00:49 -179.809841 1.626542 BFGS: 382 15:00:49 -179.927159 1.612134 BFGS: 383 15:00:50 -180.038445 1.593709 BFGS: 384 15:00:50 -180.143843 1.570999 BFGS: 385 15:00:50 -180.243494 1.543685 BFGS: 386 15:00:50 -180.337545 1.511381 BFGS: 387 15:00:50 -180.426144 1.473613 BFGS: 388 15:00:50 -180.509455 1.429767 BFGS: 389 15:00:50 -180.587662 1.379050 BFGS: 390 15:00:50 -180.660988 1.320371 BFGS: 391 15:00:50 -180.729727 1.252176 BFGS: 392 15:00:50 -180.794303 1.172082 BFGS: 393 15:00:50 -180.855405 1.144454 BFGS: 394 15:00:51 -180.908067 1.123925 BFGS: 395 15:00:51 -180.949333 1.110532 BFGS: 396 15:00:51 -180.985028 1.102482 BFGS: 397 15:00:51 -181.018310 1.098373 BFGS: 398 15:00:51 -181.050758 1.097151 BFGS: 399 15:00:51 -181.083089 1.098041 BFGS: 400 15:00:51 -181.115559 1.100467 BFGS: 401 15:00:51 -181.148179 1.103983 BFGS: 402 15:00:51 -181.180819 1.108234 BFGS: 403 15:00:51 -181.213273 1.112915 BFGS: 404 15:00:51 -181.245297 1.117751 BFGS: 405 15:00:52 -181.276647 1.122472 BFGS: 406 15:00:52 -181.307110 1.126799 BFGS: 407 15:00:52 -181.336554 1.130410 BFGS: 408 15:00:52 -181.364996 1.132890 BFGS: 409 15:00:52 -181.391883 1.133614 BFGS: 410 15:00:52 -181.416507 1.131949 BFGS: 411 15:00:52 -181.440745 1.127271 BFGS: 412 15:00:52 -181.466632 1.118674 BFGS: 413 15:00:52 -181.496432 1.104787 BFGS: 414 15:00:52 -181.532868 1.083243 BFGS: 415 15:00:52 -181.579881 1.048930 BFGS: 416 15:00:53 -181.645100 0.984183 BFGS: 417 15:00:53 -181.694712 1.019230 BFGS: 418 15:00:53 -181.725652 1.130119 BFGS: 419 15:00:53 -181.742887 1.163608 BFGS: 420 15:00:53 -181.756098 1.170650 BFGS: 421 15:00:53 -181.767364 1.164540 BFGS: 422 15:00:53 -181.778369 1.150845 BFGS: 423 15:00:53 -181.791360 1.134370 BFGS: 424 15:00:53 -181.804544 1.121197 BFGS: 425 15:00:53 -181.815536 1.112134 BFGS: 426 15:00:53 -181.820466 1.108513 BFGS: 427 15:00:54 -181.822604 1.105994 BFGS: 428 15:00:54 -181.824300 1.100049 BFGS: 429 15:00:54 -181.825125 1.093434 BFGS: 430 15:00:54 -181.825764 1.083732 BFGS: 431 15:00:54 -181.826006 1.078995 BFGS: 432 15:00:54 -181.826134 1.074358 BFGS: 433 15:00:54 -181.826162 1.073855 BFGS: 434 15:00:54 -181.826248 1.072997 BFGS: 435 15:00:54 -181.826331 1.073066 BFGS: 436 15:00:54 -181.826657 1.074274 BFGS: 437 15:00:55 -181.827342 1.077058 BFGS: 438 15:00:55 -181.829154 1.083141 BFGS: 439 15:00:55 -181.833548 1.093451 BFGS: 440 15:00:55 -181.844604 1.108865 BFGS: 441 15:00:55 -181.871806 1.125503 BFGS: 442 15:00:55 -181.936999 1.125979 BFGS: 443 15:00:55 -182.079901 1.058979 BFGS: 444 15:00:55 -182.306326 0.865925 BFGS: 445 15:00:55 -182.559974 0.561118 BFGS: 446 15:00:55 -182.771727 0.191688 BFGS: 447 15:00:55 -182.804784 0.053416 BFGS: 448 15:00:56 -182.809510 0.016580 BFGS: 449 15:00:56 -182.809775 0.005032 BFGS: 450 15:00:56 -182.809801 0.001621 BFGS: 451 15:00:56 -182.809805 0.000354 BFGS: 452 15:00:56 -182.809805 0.000058 BFGS: 453 15:00:56 -182.809805 0.000010 BFGS: 454 15:00:56 -182.809805 0.000002 BFGS: 455 15:00:56 -182.809805 0.000000 BFGS: 456 15:00:56 -182.809805 0.000000 BFGS: 457 15:00:56 -182.809805 0.000000 Minimization converged after 457 steps. Maximum force component: 3.6475014048177184e-09 eV/Angstrom Maximum stress component: 2.9173839902586915e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', '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 = [[4.32995099e-18 8.65990197e-18 8.75000000e-01] [4.04180308e-17 9.58354518e-17 6.25000000e-01] [6.66666667e-01 3.33333333e-01 2.08333333e-01] [6.66666667e-01 3.33333333e-01 9.58333333e-01] [3.33333333e-01 6.66666667e-01 5.41666667e-01] [3.33333333e-01 6.66666667e-01 2.91666667e-01] [1.79897864e-16 3.04826159e-16 1.25000000e-01] [1.43809785e-16 2.17650610e-16 3.75000000e-01] [6.66666667e-01 3.33333333e-01 4.58333333e-01] [6.66666667e-01 3.33333333e-01 7.08333333e-01] [3.33333333e-01 6.66666667e-01 7.91666667e-01] [3.33333333e-01 6.66666667e-01 4.16666667e-02] [6.66666667e-01 8.33333333e-01 7.08333333e-01] [1.66666667e-01 8.33333333e-01 7.08333333e-01] [1.66666667e-01 3.33333333e-01 7.08333333e-01] [8.33333333e-01 6.66666667e-01 7.91666667e-01] [8.33333333e-01 1.66666667e-01 7.91666667e-01] [3.33333333e-01 1.66666667e-01 7.91666667e-01] [3.33333333e-01 1.66666667e-01 4.16666667e-02] [8.33333333e-01 1.66666667e-01 4.16666667e-02] [8.33333333e-01 6.66666667e-01 4.16666667e-02] [5.00000000e-01 1.00000000e+00 1.25000000e-01] [5.00000000e-01 5.00000000e-01 1.25000000e-01] [3.18589599e-12 5.00000000e-01 1.25000000e-01] [1.00000000e+00 5.00000000e-01 3.75000000e-01] [5.00000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 3.19322346e-12 3.75000000e-01] [1.66666667e-01 3.33333333e-01 4.58333333e-01] [1.66666667e-01 8.33333333e-01 4.58333333e-01] [6.66666667e-01 8.33333333e-01 4.58333333e-01] [3.33333333e-01 1.66666667e-01 2.91666667e-01] [8.33333333e-01 1.66666667e-01 2.91666667e-01] [8.33333333e-01 6.66666667e-01 2.91666667e-01] [1.66666667e-01 3.33333333e-01 2.08333333e-01] [1.66666667e-01 8.33333333e-01 2.08333333e-01] [6.66666667e-01 8.33333333e-01 2.08333333e-01] [3.18833848e-12 5.00000000e-01 6.25000000e-01] [5.00000000e-01 5.00000000e-01 6.25000000e-01] [5.00000000e-01 1.00000000e+00 6.25000000e-01] [8.33333333e-01 6.66666667e-01 5.41666667e-01] [8.33333333e-01 1.66666667e-01 5.41666667e-01] [3.33333333e-01 1.66666667e-01 5.41666667e-01] [6.66666667e-01 8.33333333e-01 9.58333333e-01] [1.66666667e-01 8.33333333e-01 9.58333333e-01] [1.66666667e-01 3.33333333e-01 9.58333333e-01] [5.00000000e-01 3.19300142e-12 8.75000000e-01] [5.00000000e-01 5.00000000e-01 8.75000000e-01] [1.00000000e+00 5.00000000e-01 8.75000000e-01]] cellpar = Cell([[9.925748547190778, 8.7335851744885e-17, 3.712822745170913e-17], [-4.962874273595389, 8.595950393443701, 8.441003197661238e-17], [9.810490241052332e-16, 2.0389864773318617e-15, 12.156509628128093]]) forces = [[-8.83225851e-26 -1.83567488e-25 -1.09443362e-09] [ 8.83233464e-26 1.83565604e-25 1.09443362e-09] [-8.83224764e-26 -1.83567111e-25 -1.09443362e-09] [ 8.83223676e-26 1.83566922e-25 1.09443362e-09] [-8.83224764e-26 -1.83567111e-25 -1.09443362e-09] [ 8.83233464e-26 1.83565604e-25 1.09443362e-09] [ 8.83213889e-26 1.83568241e-25 1.09443362e-09] [-8.83203014e-26 -1.83567864e-25 -1.09443362e-09] [ 8.83237814e-26 1.83564851e-25 1.09443362e-09] [-8.83205189e-26 -1.83567488e-25 -1.09443362e-09] [ 8.83237814e-26 1.83564851e-25 1.09443362e-09] [-8.83250864e-26 -1.83567111e-25 -1.09443362e-09] [ 1.24636053e-09 4.02211829e-10 3.64750140e-09] [-9.71505925e-10 8.78273965e-10 3.64750140e-09] [-2.74854603e-10 -1.28048579e-09 3.64750140e-09] [-2.74854603e-10 1.28048579e-09 -3.64750140e-09] [ 1.24636053e-09 -4.02211829e-10 -3.64750140e-09] [-9.71505925e-10 -8.78273965e-10 -3.64750140e-09] [ 1.24636053e-09 4.02211829e-10 3.64750140e-09] [-9.71505925e-10 8.78273965e-10 3.64750140e-09] [-2.74854603e-10 -1.28048579e-09 3.64750140e-09] [-2.74854603e-10 1.28048579e-09 -3.64750140e-09] [ 1.24636053e-09 -4.02211829e-10 -3.64750140e-09] [-9.71505925e-10 -8.78273965e-10 -3.64750140e-09] [ 1.24636053e-09 4.02211829e-10 3.64750140e-09] [-9.71505925e-10 8.78273965e-10 3.64750140e-09] [-2.74854603e-10 -1.28048579e-09 3.64750140e-09] [-2.74854603e-10 1.28048579e-09 -3.64750140e-09] [ 1.24636053e-09 -4.02211829e-10 -3.64750140e-09] [-9.71505925e-10 -8.78273965e-10 -3.64750140e-09] [-1.24636053e-09 -4.02211829e-10 -3.64750140e-09] [ 9.71505925e-10 -8.78273965e-10 -3.64750140e-09] [ 2.74854603e-10 1.28048579e-09 -3.64750140e-09] [ 2.74854603e-10 -1.28048579e-09 3.64750140e-09] [-1.24636053e-09 4.02211829e-10 3.64750140e-09] [ 9.71505925e-10 8.78273965e-10 3.64750140e-09] [-1.24636053e-09 -4.02211829e-10 -3.64750140e-09] [ 9.71505925e-10 -8.78273965e-10 -3.64750140e-09] [ 2.74854603e-10 1.28048579e-09 -3.64750140e-09] [ 2.74854603e-10 -1.28048579e-09 3.64750140e-09] [-1.24636053e-09 4.02211829e-10 3.64750140e-09] [ 9.71505925e-10 8.78273965e-10 3.64750140e-09] [-1.24636053e-09 -4.02211829e-10 -3.64750140e-09] [ 9.71505925e-10 -8.78273965e-10 -3.64750140e-09] [ 2.74854603e-10 1.28048579e-09 -3.64750140e-09] [ 2.74854603e-10 -1.28048579e-09 3.64750140e-09] [-1.24636053e-09 4.02211829e-10 3.64750140e-09] [ 9.71505925e-10 8.78273965e-10 3.64750140e-09]] stress = [-1.39971219e-11 -1.39971219e-11 2.91738399e-11 4.43783025e-27 1.86556255e-27 -2.67000954e-27] energy per atom = -3.808537599545144 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR16_167_cf, while relaxed is A_cI2_229_a. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is A_hR16_167_cf, while relaxed is A_cI2_229_a. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.