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 15:50:41 3905.630644 468.6193 BFGS: 1 15:50:42 2918.926254 357.0655 BFGS: 2 15:50:42 2672.941177 331.9623 BFGS: 3 15:50:42 2531.867957 326.0648 BFGS: 4 15:50:42 2385.478828 304.6590 BFGS: 5 15:50:42 2228.892176 285.9162 BFGS: 6 15:50:42 2101.930889 270.7962 BFGS: 7 15:50:42 2006.311618 259.7511 BFGS: 8 15:50:42 1926.261702 250.5278 BFGS: 9 15:50:42 1856.999657 242.5519 BFGS: 10 15:50:42 1795.603739 235.4825 BFGS: 11 15:50:42 1740.211192 229.1040 BFGS: 12 15:50:42 1689.557470 223.2701 BFGS: 13 15:50:42 1642.743734 217.8769 BFGS: 14 15:50:42 1599.107685 212.8480 BFGS: 15 15:50:42 1558.146868 208.1252 BFGS: 16 15:50:42 1519.470796 203.6636 BFGS: 17 15:50:42 1482.769925 199.4272 BFGS: 18 15:50:42 1447.794591 195.3875 BFGS: 19 15:50:42 1414.340379 191.5206 BFGS: 20 15:50:42 1382.237890 187.8073 BFGS: 21 15:50:43 1351.344999 184.2309 BFGS: 22 15:50:43 1321.541586 180.7777 BFGS: 23 15:50:43 1292.724526 177.4358 BFGS: 24 15:50:43 1264.805295 174.1950 BFGS: 25 15:50:43 1237.707133 171.0465 BFGS: 26 15:50:43 1211.362960 167.9824 BFGS: 27 15:50:43 1185.713954 164.9961 BFGS: 28 15:50:43 1160.708213 162.0815 BFGS: 29 15:50:43 1136.299704 159.2335 BFGS: 30 15:50:43 1112.447516 156.4472 BFGS: 31 15:50:43 1089.115100 153.7184 BFGS: 32 15:50:43 1066.269760 151.0434 BFGS: 33 15:50:43 1043.882145 148.4188 BFGS: 34 15:50:43 1021.925864 145.8415 BFGS: 35 15:50:43 1000.377189 143.3088 BFGS: 36 15:50:43 979.214773 140.8184 BFGS: 37 15:50:44 958.419370 138.3678 BFGS: 38 15:50:44 937.973723 135.9551 BFGS: 39 15:50:44 917.862310 133.5786 BFGS: 40 15:50:44 898.071280 131.2366 BFGS: 41 15:50:44 878.588317 128.9277 BFGS: 42 15:50:44 859.402453 126.6506 BFGS: 43 15:50:45 840.504117 124.4041 BFGS: 44 15:50:45 821.884938 122.1873 BFGS: 45 15:50:45 803.537733 119.9994 BFGS: 46 15:50:46 785.456371 117.8395 BFGS: 47 15:50:46 767.635799 115.7072 BFGS: 48 15:50:46 750.071884 113.6017 BFGS: 49 15:50:47 732.761336 111.5229 BFGS: 50 15:50:47 715.701704 109.4702 BFGS: 51 15:50:48 698.891263 107.4435 BFGS: 52 15:50:48 682.328896 105.4427 BFGS: 53 15:50:48 666.014015 103.4676 BFGS: 54 15:50:48 649.946540 101.5183 BFGS: 55 15:50:49 634.126682 99.5946 BFGS: 56 15:50:49 618.554908 97.6967 BFGS: 57 15:50:49 603.231910 95.8246 BFGS: 58 15:50:49 588.158394 93.9785 BFGS: 59 15:50:49 573.335080 92.1584 BFGS: 60 15:50:50 558.762574 90.3644 BFGS: 61 15:50:50 544.441337 88.5967 BFGS: 62 15:50:50 530.371582 86.8552 BFGS: 63 15:50:50 516.553335 85.1402 BFGS: 64 15:50:50 502.986235 83.4517 BFGS: 65 15:50:51 489.669637 81.7896 BFGS: 66 15:50:51 476.602568 80.1539 BFGS: 67 15:50:51 463.783714 78.5447 BFGS: 68 15:50:51 451.211407 76.9618 BFGS: 69 15:50:51 438.883698 75.4052 BFGS: 70 15:50:52 426.798240 73.8746 BFGS: 71 15:50:52 414.952515 72.3700 BFGS: 72 15:50:52 403.343719 70.8912 BFGS: 73 15:50:52 391.968797 69.4378 BFGS: 74 15:50:52 380.824528 68.0096 BFGS: 75 15:50:52 369.907458 66.6066 BFGS: 76 15:50:53 359.214066 65.2282 BFGS: 77 15:50:53 348.740662 63.8742 BFGS: 78 15:50:53 338.483474 62.5443 BFGS: 79 15:50:53 328.438680 61.2381 BFGS: 80 15:50:53 318.602384 59.9553 BFGS: 81 15:50:53 308.970683 58.6956 BFGS: 82 15:50:53 299.539653 57.4585 BFGS: 83 15:50:54 290.305367 56.2438 BFGS: 84 15:50:54 281.263893 55.0510 BFGS: 85 15:50:54 272.411382 53.8797 BFGS: 86 15:50:54 263.743979 52.7298 BFGS: 87 15:50:54 255.257919 51.6006 BFGS: 88 15:50:54 246.949477 50.4919 BFGS: 89 15:50:54 238.814875 49.4033 BFGS: 90 15:50:55 230.850482 48.3344 BFGS: 91 15:50:55 223.052747 47.2849 BFGS: 92 15:50:55 215.418167 46.2544 BFGS: 93 15:50:55 207.943292 45.2425 BFGS: 94 15:50:55 200.624770 44.2491 BFGS: 95 15:50:55 193.459307 43.2735 BFGS: 96 15:50:55 186.443675 42.3156 BFGS: 97 15:50:55 179.574726 41.3750 BFGS: 98 15:50:55 172.849367 40.4514 BFGS: 99 15:50:55 166.264598 39.5445 BFGS: 100 15:50:56 159.859533 38.6598 BFGS: 101 15:50:56 153.640215 37.7982 BFGS: 102 15:50:56 147.599909 36.9590 BFGS: 103 15:50:56 141.732279 36.1415 BFGS: 104 15:50:56 136.031236 35.3449 BFGS: 105 15:50:56 130.490936 34.5685 BFGS: 106 15:50:56 125.105781 33.8118 BFGS: 107 15:50:57 119.870400 33.0740 BFGS: 108 15:50:57 114.779647 32.3546 BFGS: 109 15:50:57 109.828620 31.6529 BFGS: 110 15:50:57 105.012519 30.9685 BFGS: 111 15:50:57 100.326839 30.3007 BFGS: 112 15:50:57 95.767245 29.6492 BFGS: 113 15:50:57 91.329529 29.0133 BFGS: 114 15:50:57 87.009692 28.3925 BFGS: 115 15:50:57 82.803883 27.7865 BFGS: 116 15:50:57 78.708403 27.1948 BFGS: 117 15:50:58 74.719705 26.6169 BFGS: 118 15:50:58 70.834375 26.0524 BFGS: 119 15:50:58 67.049139 25.5010 BFGS: 120 15:50:58 63.360847 24.9623 BFGS: 121 15:50:58 59.766472 24.4358 BFGS: 122 15:50:58 56.263107 23.9213 BFGS: 123 15:50:58 52.847968 23.4184 BFGS: 124 15:50:58 49.518345 22.9267 BFGS: 125 15:50:59 46.271653 22.4460 BFGS: 126 15:50:59 43.105405 21.9760 BFGS: 127 15:50:59 40.017205 21.5163 BFGS: 128 15:51:00 37.004748 21.0666 BFGS: 129 15:51:00 34.065813 20.6267 BFGS: 130 15:51:00 31.198264 20.1964 BFGS: 131 15:51:00 28.400043 19.7753 BFGS: 132 15:51:01 25.669168 19.3633 BFGS: 133 15:51:01 23.003729 18.9600 BFGS: 134 15:51:01 20.401886 18.5653 BFGS: 135 15:51:01 17.861867 18.1789 BFGS: 136 15:51:02 15.381962 17.8006 BFGS: 137 15:51:02 12.960521 17.4302 BFGS: 138 15:51:02 10.595957 17.0676 BFGS: 139 15:51:02 8.286736 16.7124 BFGS: 140 15:51:02 6.031377 16.3646 BFGS: 141 15:51:02 3.828455 16.0239 BFGS: 142 15:51:02 1.676590 15.6902 BFGS: 143 15:51:02 -0.425549 15.3633 BFGS: 144 15:51:02 -2.479246 15.0431 BFGS: 145 15:51:02 -4.485742 14.7293 BFGS: 146 15:51:02 -6.446238 14.4218 BFGS: 147 15:51:02 -8.361892 14.1206 BFGS: 148 15:51:03 -10.233825 13.8253 BFGS: 149 15:51:03 -12.063121 13.5360 BFGS: 150 15:51:03 -13.850828 13.2524 BFGS: 151 15:51:03 -15.597961 12.9744 BFGS: 152 15:51:03 -17.305501 12.7019 BFGS: 153 15:51:03 -18.974400 12.4348 BFGS: 154 15:51:03 -20.605576 12.1730 BFGS: 155 15:51:03 -22.199922 11.9163 BFGS: 156 15:51:04 -23.758302 11.6647 BFGS: 157 15:51:04 -25.281554 11.4180 BFGS: 158 15:51:04 -26.770488 11.1760 BFGS: 159 15:51:04 -28.225893 10.9388 BFGS: 160 15:51:04 -29.648532 10.7063 BFGS: 161 15:51:04 -31.039147 10.4782 BFGS: 162 15:51:04 -32.398457 10.2545 BFGS: 163 15:51:04 -33.727162 10.0352 BFGS: 164 15:51:05 -35.025941 9.8202 BFGS: 165 15:51:05 -36.295453 9.6093 BFGS: 166 15:51:05 -37.536339 9.4024 BFGS: 167 15:51:05 -38.749223 9.1996 BFGS: 168 15:51:05 -39.934711 9.0006 BFGS: 169 15:51:05 -41.093394 8.8055 BFGS: 170 15:51:05 -42.225846 8.6142 BFGS: 171 15:51:05 -43.332625 8.4265 BFGS: 172 15:51:05 -44.414276 8.2425 BFGS: 173 15:51:05 -45.471329 8.0620 BFGS: 174 15:51:06 -46.504301 7.8850 BFGS: 175 15:51:06 -47.513697 7.7114 BFGS: 176 15:51:06 -48.500005 7.5411 BFGS: 177 15:51:06 -49.463707 7.3741 BFGS: 178 15:51:06 -50.405269 7.2103 BFGS: 179 15:51:06 -51.325147 7.0497 BFGS: 180 15:51:06 -52.223787 6.8922 BFGS: 181 15:51:07 -53.101623 6.7378 BFGS: 182 15:51:07 -53.959047 6.5863 BFGS: 183 15:51:07 -54.796539 6.4378 BFGS: 184 15:51:07 -55.614472 6.2921 BFGS: 185 15:51:07 -56.413242 6.1493 BFGS: 186 15:51:07 -57.193237 6.0092 BFGS: 187 15:51:07 -57.954837 5.8719 BFGS: 188 15:51:08 -58.698412 5.7373 BFGS: 189 15:51:08 -59.424325 5.6053 BFGS: 190 15:51:08 -60.132931 5.4758 BFGS: 191 15:51:08 -60.824579 5.3489 BFGS: 192 15:51:08 -61.499609 5.2245 BFGS: 193 15:51:08 -62.158356 5.1026 BFGS: 194 15:51:08 -62.801146 4.9831 BFGS: 195 15:51:08 -63.428301 4.8659 BFGS: 196 15:51:08 -64.040134 4.7511 BFGS: 197 15:51:08 -64.636954 4.6385 BFGS: 198 15:51:08 -65.219064 4.5282 BFGS: 199 15:51:08 -65.786766 4.4202 BFGS: 200 15:51:08 -66.340341 4.3142 BFGS: 201 15:51:09 -66.880082 4.2105 BFGS: 202 15:51:09 -67.406268 4.1088 BFGS: 203 15:51:09 -67.919176 4.0092 BFGS: 204 15:51:09 -68.419077 3.9116 BFGS: 205 15:51:09 -68.906240 3.8160 BFGS: 206 15:51:09 -69.380926 3.7224 BFGS: 207 15:51:09 -69.843395 3.6307 BFGS: 208 15:51:09 -70.293900 3.5410 BFGS: 209 15:51:09 -70.732692 3.4531 BFGS: 210 15:51:09 -71.160018 3.3670 BFGS: 211 15:51:09 -71.576122 3.2828 BFGS: 212 15:51:09 -71.981243 3.2003 BFGS: 213 15:51:10 -72.375619 3.1196 BFGS: 214 15:51:10 -72.759483 3.0407 BFGS: 215 15:51:10 -73.133067 2.9634 BFGS: 216 15:51:10 -73.496598 2.8879 BFGS: 217 15:51:10 -73.850303 2.8140 BFGS: 218 15:51:10 -74.194406 2.7417 BFGS: 219 15:51:10 -74.529127 2.6711 BFGS: 220 15:51:10 -74.854686 2.6021 BFGS: 221 15:51:11 -75.171302 2.5346 BFGS: 222 15:51:11 -75.479189 2.4687 BFGS: 223 15:51:11 -75.778565 2.4043 BFGS: 224 15:51:11 -76.069641 2.3414 BFGS: 225 15:51:11 -76.352631 2.2801 BFGS: 226 15:51:11 -76.627748 2.2202 BFGS: 227 15:51:11 -76.895202 2.1618 BFGS: 228 15:51:12 -77.155205 2.1048 BFGS: 229 15:51:12 -77.407968 2.0493 BFGS: 230 15:51:12 -77.653702 1.9952 BFGS: 231 15:51:12 -77.892619 1.9425 BFGS: 232 15:51:12 -78.124932 1.8912 BFGS: 233 15:51:12 -78.350852 1.8412 BFGS: 234 15:51:12 -78.570594 1.7926 BFGS: 235 15:51:13 -78.784373 1.7454 BFGS: 236 15:51:13 -78.992404 1.6995 BFGS: 237 15:51:13 -79.194907 1.6550 BFGS: 238 15:51:14 -79.392099 1.6117 BFGS: 239 15:51:14 -79.584201 1.5698 BFGS: 240 15:51:14 -79.771437 1.5291 BFGS: 241 15:51:14 -79.954030 1.4897 BFGS: 242 15:51:14 -80.132207 1.4515 BFGS: 243 15:51:15 -80.306195 1.4145 BFGS: 244 15:51:15 -80.476224 1.3788 BFGS: 245 15:51:15 -80.642524 1.3442 BFGS: 246 15:51:16 -80.805327 1.3107 BFGS: 247 15:51:16 -80.964866 1.2784 BFGS: 248 15:51:16 -81.121374 1.2471 BFGS: 249 15:51:17 -81.275085 1.2168 BFGS: 250 15:51:17 -81.426229 1.1875 BFGS: 251 15:51:17 -81.575041 1.1591 BFGS: 252 15:51:18 -81.721748 1.1316 BFGS: 253 15:51:18 -81.866579 1.1048 BFGS: 254 15:51:18 -82.009727 1.0788 BFGS: 255 15:51:18 -82.151478 1.0534 BFGS: 256 15:51:19 -82.292016 1.0591 BFGS: 257 15:51:19 -82.431556 1.0816 BFGS: 258 15:51:19 -82.570307 1.1031 BFGS: 259 15:51:19 -82.708472 1.1235 BFGS: 260 15:51:19 -82.843429 1.1423 BFGS: 261 15:51:19 -82.971604 1.1590 BFGS: 262 15:51:19 -83.093808 1.1737 BFGS: 263 15:51:19 -83.210742 1.1865 BFGS: 264 15:51:19 -83.323017 1.1975 BFGS: 265 15:51:19 -83.431165 1.2068 BFGS: 266 15:51:20 -83.535650 1.2144 BFGS: 267 15:51:20 -83.636876 1.2204 BFGS: 268 15:51:20 -83.735199 1.2250 BFGS: 269 15:51:20 -83.830933 1.2282 BFGS: 270 15:51:20 -83.924353 1.2300 BFGS: 271 15:51:20 -84.015702 1.2305 BFGS: 272 15:51:20 -84.105196 1.2298 BFGS: 273 15:51:20 -84.193026 1.2279 BFGS: 274 15:51:20 -84.279364 1.2250 BFGS: 275 15:51:20 -84.364362 1.2210 BFGS: 276 15:51:20 -84.448154 1.2159 BFGS: 277 15:51:20 -84.530864 1.2100 BFGS: 278 15:51:21 -84.612600 1.2031 BFGS: 279 15:51:21 -84.693460 1.1953 BFGS: 280 15:51:21 -84.773533 1.1867 BFGS: 281 15:51:21 -84.852883 1.1773 BFGS: 282 15:51:21 -84.931612 1.1671 BFGS: 283 15:51:21 -85.009771 1.1563 BFGS: 284 15:51:21 -85.087417 1.1447 BFGS: 285 15:51:21 -85.164604 1.1325 BFGS: 286 15:51:22 -85.241378 1.1197 BFGS: 287 15:51:22 -85.317784 1.1062 BFGS: 288 15:51:22 -85.393860 1.0922 BFGS: 289 15:51:22 -85.469640 1.0777 BFGS: 290 15:51:22 -85.545155 1.0626 BFGS: 291 15:51:22 -85.620434 1.0470 BFGS: 292 15:51:22 -85.695501 1.0309 BFGS: 293 15:51:22 -85.770378 1.0143 BFGS: 294 15:51:23 -85.845084 0.9973 BFGS: 295 15:51:23 -85.919636 0.9799 BFGS: 296 15:51:23 -85.994047 0.9620 BFGS: 297 15:51:23 -86.068331 0.9438 BFGS: 298 15:51:23 -86.142496 0.9251 BFGS: 299 15:51:23 -86.216550 0.9061 BFGS: 300 15:51:23 -86.290500 0.8867 BFGS: 301 15:51:23 -86.364349 0.8670 BFGS: 302 15:51:24 -86.438099 0.8469 BFGS: 303 15:51:24 -86.511751 0.8264 BFGS: 304 15:51:24 -86.585303 0.8057 BFGS: 305 15:51:24 -86.658752 0.7846 BFGS: 306 15:51:25 -86.732093 0.7632 BFGS: 307 15:51:25 -86.805319 0.7415 BFGS: 308 15:51:25 -86.878422 0.7195 BFGS: 309 15:51:26 -86.951393 0.6972 BFGS: 310 15:51:26 -87.024218 0.6746 BFGS: 311 15:51:26 -87.096886 0.6517 BFGS: 312 15:51:27 -87.169380 0.6285 BFGS: 313 15:51:27 -87.241683 0.6050 BFGS: 314 15:51:27 -87.313778 0.5895 BFGS: 315 15:51:28 -87.385643 0.5775 BFGS: 316 15:51:28 -87.457255 0.5652 BFGS: 317 15:51:28 -87.528590 0.5528 BFGS: 318 15:51:29 -87.599621 0.5401 BFGS: 319 15:51:29 -87.670319 0.5272 BFGS: 320 15:51:29 -87.740655 0.5141 BFGS: 321 15:51:29 -87.810593 0.5008 BFGS: 322 15:51:30 -87.880101 0.5016 BFGS: 323 15:51:30 -87.949138 0.5405 BFGS: 324 15:51:30 -88.017666 0.5797 BFGS: 325 15:51:30 -88.085658 0.6193 BFGS: 326 15:51:31 -88.153037 0.6591 BFGS: 327 15:51:31 -88.219771 0.6991 BFGS: 328 15:51:31 -88.285809 0.7393 BFGS: 329 15:51:31 -88.351099 0.7796 BFGS: 330 15:51:31 -88.415617 0.8199 BFGS: 331 15:51:32 -88.479240 0.8603 BFGS: 332 15:51:32 -88.541937 0.9005 BFGS: 333 15:51:32 -88.603646 0.9407 BFGS: 334 15:51:33 -88.664298 0.9806 BFGS: 335 15:51:33 -88.723824 1.0201 BFGS: 336 15:51:33 -88.780664 1.0582 BFGS: 337 15:51:33 -88.834715 1.0946 BFGS: 338 15:51:33 -88.886118 1.1292 BFGS: 339 15:51:34 -88.935012 1.1619 BFGS: 340 15:51:34 -88.981528 1.1927 BFGS: 341 15:51:34 -89.025798 1.2214 BFGS: 342 15:51:34 -89.067949 1.2478 BFGS: 343 15:51:34 -89.108110 1.2719 BFGS: 344 15:51:34 -89.146408 1.2936 BFGS: 345 15:51:34 -89.182973 1.3126 BFGS: 346 15:51:35 -89.217938 1.3287 BFGS: 347 15:51:35 -89.251442 1.3419 BFGS: 348 15:51:35 -89.283630 1.3517 BFGS: 349 15:51:35 -89.314656 1.3579 BFGS: 350 15:51:35 -89.344720 1.3602 BFGS: 351 15:51:35 -89.373935 1.3583 BFGS: 352 15:51:35 -89.402533 1.3515 BFGS: 353 15:51:35 -89.430739 1.3395 BFGS: 354 15:51:36 -89.458806 1.3215 BFGS: 355 15:51:36 -89.487027 1.2966 BFGS: 356 15:51:36 -89.515750 1.2638 BFGS: 357 15:51:36 -89.545393 1.2216 BFGS: 358 15:51:36 -89.576486 1.1680 BFGS: 359 15:51:36 -89.609728 1.0999 BFGS: 360 15:51:36 -89.646112 1.0126 BFGS: 361 15:51:37 -89.687216 0.8972 BFGS: 362 15:51:37 -89.736019 0.7334 BFGS: 363 15:51:37 -89.799772 0.4424 BFGS: 364 15:51:37 -89.842433 0.4526 BFGS: 365 15:51:37 -89.877289 0.4190 BFGS: 366 15:51:37 -89.900915 0.3738 BFGS: 367 15:51:38 -89.920708 0.3211 BFGS: 368 15:51:38 -89.938369 0.2595 BFGS: 369 15:51:38 -89.955371 0.1972 BFGS: 370 15:51:38 -89.967368 0.1786 BFGS: 371 15:51:38 -89.978825 0.1588 BFGS: 372 15:51:38 -89.989821 0.1392 BFGS: 373 15:51:38 -89.999913 0.1309 BFGS: 374 15:51:39 -90.007614 0.1379 BFGS: 375 15:51:39 -90.013001 0.1465 BFGS: 376 15:51:39 -90.016725 0.1560 BFGS: 377 15:51:39 -90.019779 0.1660 BFGS: 378 15:51:39 -90.023601 0.1759 BFGS: 379 15:51:39 -90.029038 0.1851 BFGS: 380 15:51:39 -90.036116 0.1938 BFGS: 381 15:51:39 -90.044536 0.2023 BFGS: 382 15:51:40 -90.053956 0.2107 BFGS: 383 15:51:40 -90.064055 0.2192 BFGS: 384 15:51:40 -90.074488 0.2280 BFGS: 385 15:51:40 -90.090987 0.2345 BFGS: 386 15:51:40 -90.115952 0.2385 BFGS: 387 15:51:40 -90.148333 0.2409 BFGS: 388 15:51:40 -90.186671 0.2421 BFGS: 389 15:51:40 -90.229853 0.2425 BFGS: 390 15:51:41 -90.277086 0.2423 BFGS: 391 15:51:41 -90.327810 0.2418 BFGS: 392 15:51:41 -90.381631 0.2411 BFGS: 393 15:51:41 -90.438274 0.2403 BFGS: 394 15:51:41 -90.497552 0.2396 BFGS: 395 15:51:41 -90.559343 0.2390 BFGS: 396 15:51:42 -90.623577 0.2386 BFGS: 397 15:51:42 -90.690223 0.2385 BFGS: 398 15:51:42 -90.759279 0.2387 BFGS: 399 15:51:42 -90.830769 0.2457 BFGS: 400 15:51:42 -90.904734 0.2672 BFGS: 401 15:51:42 -90.981231 0.2892 BFGS: 402 15:51:43 -91.060328 0.3118 BFGS: 403 15:51:43 -91.142104 0.3349 BFGS: 404 15:51:43 -91.226641 0.3586 BFGS: 405 15:51:43 -91.314031 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2.1911 BFGS: 565 15:52:02 -137.315666 2.1966 BFGS: 566 15:52:02 -137.579907 2.2019 BFGS: 567 15:52:02 -137.840480 2.2070 BFGS: 568 15:52:02 -138.097365 2.2119 BFGS: 569 15:52:02 -138.350537 2.2166 BFGS: 570 15:52:02 -138.599978 2.2211 BFGS: 571 15:52:02 -138.845661 2.2254 BFGS: 572 15:52:02 -139.087565 2.2296 BFGS: 573 15:52:02 -139.325666 2.2336 BFGS: 574 15:52:02 -139.559940 2.2375 BFGS: 575 15:52:02 -139.790362 2.2412 BFGS: 576 15:52:02 -140.016909 2.2447 BFGS: 577 15:52:02 -140.239555 2.2481 BFGS: 578 15:52:03 -140.458276 2.2513 BFGS: 579 15:52:03 -140.673047 2.2544 BFGS: 580 15:52:03 -140.883842 2.2573 BFGS: 581 15:52:03 -141.090638 2.2601 BFGS: 582 15:52:03 -141.293408 2.2628 BFGS: 583 15:52:03 -141.492129 2.2653 BFGS: 584 15:52:03 -141.686776 2.2677 BFGS: 585 15:52:03 -141.877323 2.2699 BFGS: 586 15:52:03 -142.063747 2.2720 BFGS: 587 15:52:03 -142.246024 2.2740 BFGS: 588 15:52:03 -142.424130 2.2759 BFGS: 589 15:52:03 -142.598042 2.2777 BFGS: 590 15:52:03 -142.767737 2.2793 BFGS: 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-145.701372 2.2885 BFGS: 618 15:52:05 -145.749007 2.2882 BFGS: 619 15:52:05 -145.792509 2.2878 BFGS: 620 15:52:05 -145.831958 2.2875 BFGS: 621 15:52:05 -145.867420 2.2872 BFGS: 622 15:52:05 -145.898969 2.2869 BFGS: 623 15:52:05 -145.926678 2.2867 BFGS: 624 15:52:05 -145.950627 2.2865 BFGS: 625 15:52:05 -145.970891 2.2864 BFGS: 626 15:52:05 -145.987550 2.2862 BFGS: 627 15:52:05 -146.000685 2.2859 BFGS: 628 15:52:06 -146.010423 2.2855 BFGS: 629 15:52:06 -146.016270 2.2847 BFGS: 630 15:52:06 -146.020014 2.2836 BFGS: 631 15:52:06 -146.023877 2.2813 BFGS: 632 15:52:06 -146.028197 2.2780 BFGS: 633 15:52:06 -146.030922 2.2746 BFGS: 634 15:52:06 -146.032145 2.2739 BFGS: 635 15:52:06 -146.032698 2.2719 BFGS: 636 15:52:06 -146.032921 2.2727 BFGS: 637 15:52:06 -146.033005 2.2699 BFGS: 638 15:52:06 -146.033035 2.2691 BFGS: 639 15:52:06 -146.033051 2.2677 BFGS: 640 15:52:06 -146.033077 2.2640 BFGS: 641 15:52:06 -146.033084 2.2627 BFGS: 642 15:52:06 -146.033088 2.2621 BFGS: 643 15:52:06 -146.033090 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-150.896002 3.3733 BFGS: 697 15:52:09 -151.052846 3.4222 BFGS: 698 15:52:09 -151.210584 3.4714 BFGS: 699 15:52:09 -151.369143 3.5206 BFGS: 700 15:52:09 -151.528453 3.5701 BFGS: 701 15:52:09 -151.688462 3.6196 BFGS: 702 15:52:09 -151.849105 3.6691 BFGS: 703 15:52:09 -152.010350 3.7186 BFGS: 704 15:52:09 -152.172156 3.7681 BFGS: 705 15:52:09 -152.334504 3.8173 BFGS: 706 15:52:10 -152.497380 3.8664 BFGS: 707 15:52:10 -152.660795 3.9152 BFGS: 708 15:52:10 -152.824765 3.9636 BFGS: 709 15:52:10 -152.989314 4.0117 BFGS: 710 15:52:10 -153.154494 4.0592 BFGS: 711 15:52:10 -153.320391 4.1062 BFGS: 712 15:52:10 -153.486969 4.1526 BFGS: 713 15:52:10 -153.654405 4.1984 BFGS: 714 15:52:10 -153.822770 4.2434 BFGS: 715 15:52:10 -153.992156 4.2876 BFGS: 716 15:52:10 -154.162674 4.3309 BFGS: 717 15:52:10 -154.334438 4.3733 BFGS: 718 15:52:10 -154.507561 4.4147 BFGS: 719 15:52:10 -154.682171 4.4550 BFGS: 720 15:52:10 -154.858398 4.4943 BFGS: 721 15:52:10 -155.036369 4.5323 BFGS: 722 15:52:10 -155.216206 4.5692 BFGS: 723 15:52:10 -155.398081 4.6048 BFGS: 724 15:52:10 -155.581980 4.6392 BFGS: 725 15:52:10 -155.768217 4.6722 BFGS: 726 15:52:11 -155.956755 4.7038 BFGS: 727 15:52:11 -156.147799 4.7341 BFGS: 728 15:52:11 -156.341388 4.7629 BFGS: 729 15:52:11 -156.537671 4.7903 BFGS: 730 15:52:11 -156.736706 4.8161 BFGS: 731 15:52:11 -156.938606 4.8405 BFGS: 732 15:52:11 -157.143425 4.8634 BFGS: 733 15:52:11 -157.351264 4.8847 BFGS: 734 15:52:11 -157.562162 4.9045 BFGS: 735 15:52:11 -157.776185 4.9228 BFGS: 736 15:52:11 -157.993392 4.9394 BFGS: 737 15:52:11 -158.213816 4.9545 BFGS: 738 15:52:11 -158.437502 4.9681 BFGS: 739 15:52:11 -158.664479 4.9800 BFGS: 740 15:52:11 -158.894782 4.9904 BFGS: 741 15:52:11 -159.128427 4.9992 BFGS: 742 15:52:11 -159.365434 5.0065 BFGS: 743 15:52:11 -159.605815 5.0121 BFGS: 744 15:52:11 -159.849580 5.0162 BFGS: 745 15:52:12 -160.096738 5.0187 BFGS: 746 15:52:12 -160.347286 5.0197 BFGS: 747 15:52:12 -160.601233 5.0190 BFGS: 748 15:52:12 -160.858566 5.0168 BFGS: 749 15:52:12 -161.119282 5.0131 BFGS: 750 15:52:12 -161.383369 5.0078 BFGS: 751 15:52:12 -161.650824 5.0009 BFGS: 752 15:52:12 -161.921631 4.9925 BFGS: 753 15:52:12 -162.195778 4.9825 BFGS: 754 15:52:12 -162.473224 4.9709 BFGS: 755 15:52:12 -162.754045 4.9578 BFGS: 756 15:52:12 -163.038063 4.9432 BFGS: 757 15:52:12 -163.325434 4.9270 BFGS: 758 15:52:12 -163.615943 4.9092 BFGS: 759 15:52:12 -163.909798 4.8899 BFGS: 760 15:52:12 -164.206711 4.8690 BFGS: 761 15:52:12 -164.506947 4.8465 BFGS: 762 15:52:12 -164.810141 4.8225 BFGS: 763 15:52:13 -165.116671 4.7968 BFGS: 764 15:52:13 -165.426025 4.7697 BFGS: 765 15:52:13 -165.738748 4.7408 BFGS: 766 15:52:13 -166.054103 4.7105 BFGS: 767 15:52:13 -166.372914 4.6784 BFGS: 768 15:52:13 -166.694098 4.6448 BFGS: 769 15:52:13 -167.018901 4.6095 BFGS: 770 15:52:13 -167.345689 4.5727 BFGS: 771 15:52:13 -167.676401 4.5340 BFGS: 772 15:52:13 -168.008510 4.4939 BFGS: 773 15:52:13 -168.345102 4.4517 BFGS: 774 15:52:13 -168.682151 4.4083 BFGS: 775 15:52:13 -169.024646 4.3626 BFGS: 776 15:52:13 -169.366105 4.3158 BFGS: 777 15:52:13 -169.714723 4.2663 BFGS: 778 15:52:13 -170.059780 4.2162 BFGS: 779 15:52:13 -170.414998 4.1627 BFGS: 780 15:52:13 -170.762446 4.1093 BFGS: 781 15:52:14 -171.125269 4.0515 BFGS: 782 15:52:14 -171.473289 3.9950 BFGS: 783 15:52:14 -171.845422 3.9322 BFGS: 784 15:52:14 -172.191614 3.8730 BFGS: 785 15:52:14 -172.575222 3.8043 BFGS: 786 15:52:14 -172.917564 3.7427 BFGS: 787 15:52:14 -173.312946 3.6677 BFGS: 788 15:52:14 -173.652506 3.6031 BFGS: 789 15:52:14 -174.053871 3.5226 BFGS: 790 15:52:14 -174.395844 3.4537 BFGS: 791 15:52:14 -174.794209 3.3692 BFGS: 792 15:52:14 -175.143060 3.2944 BFGS: 793 15:52:14 -175.523102 3.2092 BFGS: 794 15:52:14 -175.879468 3.1277 BFGS: 795 15:52:15 -176.237907 3.0424 BFGS: 796 15:52:15 -176.584005 2.9581 BFGS: 797 15:52:15 -176.921443 2.8728 BFGS: 798 15:52:15 -177.247700 2.7879 BFGS: 799 15:52:15 -177.564873 2.7025 BFGS: 800 15:52:15 -177.871603 2.6175 BFGS: 801 15:52:15 -178.169081 2.5320 BFGS: 802 15:52:15 -178.456595 2.4468 BFGS: 803 15:52:15 -178.734824 2.3614 BFGS: 804 15:52:15 -179.003406 2.2762 BFGS: 805 15:52:15 -179.262733 2.1909 BFGS: 806 15:52:15 -179.512628 2.1058 BFGS: 807 15:52:15 -179.753320 2.0207 BFGS: 808 15:52:15 -179.984733 1.9357 BFGS: 809 15:52:15 -180.206995 1.8509 BFGS: 810 15:52:15 -180.420075 1.7662 BFGS: 811 15:52:15 -180.624053 1.6816 BFGS: 812 15:52:15 -180.818914 1.5973 BFGS: 813 15:52:15 -181.004702 1.5131 BFGS: 814 15:52:15 -181.181412 1.4292 BFGS: 815 15:52:16 -181.349064 1.3455 BFGS: 816 15:52:16 -181.507650 1.2620 BFGS: 817 15:52:16 -181.657174 1.1788 BFGS: 818 15:52:16 -181.797627 1.0958 BFGS: 819 15:52:16 -181.928998 1.0131 BFGS: 820 15:52:16 -182.051269 0.9307 BFGS: 821 15:52:16 -182.164421 0.8486 BFGS: 822 15:52:16 -182.268426 0.7667 BFGS: 823 15:52:16 -182.363251 0.6851 BFGS: 824 15:52:16 -182.448860 0.6039 BFGS: 825 15:52:16 -182.525206 0.5229 BFGS: 826 15:52:16 -182.592235 0.4421 BFGS: 827 15:52:16 -182.649883 0.3616 BFGS: 828 15:52:16 -182.698076 0.2813 BFGS: 829 15:52:16 -182.736721 0.2519 BFGS: 830 15:52:16 -182.765713 0.2188 BFGS: 831 15:52:16 -182.784943 0.1796 BFGS: 832 15:52:16 -182.794428 0.1281 BFGS: 833 15:52:16 -182.797023 0.1088 BFGS: 834 15:52:16 -182.805990 0.0542 BFGS: 835 15:52:17 -182.809170 0.0271 BFGS: 836 15:52:17 -182.809770 0.0051 BFGS: 837 15:52:17 -182.809804 0.0010 BFGS: 838 15:52:17 -182.809805 0.0001 BFGS: 839 15:52:17 -182.809805 0.0000 BFGS: 840 15:52:17 -182.809805 0.0000 BFGS: 841 15:52:17 -182.809805 0.0000 BFGS: 842 15:52:17 -182.809805 0.0000 Minimization converged after 842 steps. Maximum force component: 1.089323796524327e-08 eV/Angstrom Maximum stress component: 1.3120720798250233e-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 1.83587979e-32 1.25000000e-01] [1.00000000e+00 0.00000000e+00 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] [3.50339757e-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 3.50373064e-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] [3.50428575e-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 3.50373064e-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([[9.925748546835084, 1.2520116632726407e-16, -4.760802847311244e-32], [-4.962874273417542, 8.59595039313555, -8.939037284023403e-32], [-7.501004152966357e-32, 3.288618692022416e-31, 12.15650962815978]]) forces = [[-3.91501749e-30 2.26033640e-30 1.08932380e-08] [ 8.70003887e-31 7.53445467e-31 -1.08932380e-08] [-1.74000777e-30 7.53445468e-31 1.08932380e-08] [-1.03312962e-30 1.22434888e-30 -1.08932380e-08] [-6.72152005e-41 2.94687432e-40 1.08932380e-08] [ 6.72152005e-41 -2.94687432e-40 -1.08932380e-08] [ 1.30500583e-30 -3.76722734e-30 -1.08932380e-08] [-8.70003887e-31 -1.50689093e-30 1.08932380e-08] [ 6.72152985e-41 -3.01378187e-30 -1.08932380e-08] [ 8.70003887e-31 -7.53445467e-31 1.08932380e-08] [ 1.74000777e-30 -3.01378187e-30 -1.08932380e-08] [ 8.70003887e-31 1.50689094e-30 1.08932380e-08] [ 6.47653288e-09 7.02435050e-09 3.23584267e-09] [-9.32153242e-09 2.09666675e-09 3.23584267e-09] [ 2.84499954e-09 -9.12101725e-09 3.23584267e-09] [ 2.84499954e-09 9.12101725e-09 -3.23584267e-09] [ 6.47653288e-09 -7.02435050e-09 -3.23584267e-09] [-9.32153242e-09 -2.09666675e-09 -3.23584267e-09] [ 6.47653288e-09 7.02435050e-09 3.23584267e-09] [-9.32153242e-09 2.09666675e-09 3.23584267e-09] [ 2.84499954e-09 -9.12101725e-09 3.23584267e-09] [ 2.84499954e-09 9.12101725e-09 -3.23584267e-09] [ 6.47653288e-09 -7.02435050e-09 -3.23584267e-09] [-9.32153242e-09 -2.09666675e-09 -3.23584267e-09] [ 6.47653288e-09 7.02435050e-09 3.23584267e-09] [-9.32153242e-09 2.09666675e-09 3.23584267e-09] [ 2.84499954e-09 -9.12101725e-09 3.23584267e-09] [ 2.84499954e-09 9.12101725e-09 -3.23584267e-09] [ 6.47653288e-09 -7.02435050e-09 -3.23584267e-09] [-9.32153242e-09 -2.09666675e-09 -3.23584267e-09] [-6.47653288e-09 -7.02435050e-09 -3.23584267e-09] [ 9.32153242e-09 -2.09666675e-09 -3.23584267e-09] [-2.84499954e-09 9.12101725e-09 -3.23584267e-09] [-2.84499954e-09 -9.12101725e-09 3.23584267e-09] [-6.47653288e-09 7.02435050e-09 3.23584267e-09] [ 9.32153242e-09 2.09666675e-09 3.23584267e-09] [-6.47653288e-09 -7.02435050e-09 -3.23584267e-09] [ 9.32153242e-09 -2.09666675e-09 -3.23584267e-09] [-2.84499954e-09 9.12101725e-09 -3.23584267e-09] [-2.84499954e-09 -9.12101725e-09 3.23584267e-09] [-6.47653288e-09 7.02435050e-09 3.23584267e-09] [ 9.32153242e-09 2.09666675e-09 3.23584267e-09] [-6.47653288e-09 -7.02435050e-09 -3.23584267e-09] [ 9.32153242e-09 -2.09666675e-09 -3.23584267e-09] [-2.84499954e-09 9.12101725e-09 -3.23584267e-09] [-2.84499954e-09 -9.12101725e-09 3.23584267e-09] [-6.47653288e-09 7.02435050e-09 3.23584267e-09] [ 9.32153242e-09 2.09666675e-09 3.23584267e-09]] stress = [-1.31207208e-10 -1.31207208e-10 -1.68319656e-12 3.38894078e-42 -8.65596454e-43 -1.86134477e-26] energy per atom = -3.8085375995451494 =============================================== ==== 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 15:52:22 3870.780569 467.7094 BFGS: 1 15:52:23 2885.922565 356.4316 BFGS: 2 15:52:23 2645.314993 331.4494 BFGS: 3 15:52:23 2506.398815 326.0015 BFGS: 4 15:52:24 2362.509398 304.9736 BFGS: 5 15:52:24 2206.246376 286.2416 BFGS: 6 15:52:24 2080.807991 271.2969 BFGS: 7 15:52:24 1986.965634 260.4484 BFGS: 8 15:52:24 1908.250721 251.3750 BFGS: 9 15:52:24 1840.064985 243.5202 BFGS: 10 15:52:24 1779.546304 236.5494 BFGS: 11 15:52:24 1724.873513 230.2517 BFGS: 12 15:52:25 1674.811381 224.4841 BFGS: 13 15:52:25 1628.482679 219.1451 BFGS: 14 15:52:25 1585.241623 214.1599 BFGS: 15 15:52:25 1544.598647 209.4720 BFGS: 16 15:52:25 1506.173854 205.0375 BFGS: 17 15:52:26 1469.666242 200.8215 BFGS: 18 15:52:26 1434.833313 196.7959 BFGS: 19 15:52:26 1401.476857 192.9381 BFGS: 20 15:52:26 1369.432775 189.2287 BFGS: 21 15:52:26 1338.563635 185.6521 BFGS: 22 15:52:26 1308.753179 182.1949 BFGS: 23 15:52:27 1279.902241 178.8453 BFGS: 24 15:52:27 1251.925569 175.5938 BFGS: 25 15:52:27 1224.749321 172.4317 BFGS: 26 15:52:27 1198.309174 169.3516 BFGS: 27 15:52:27 1172.548747 166.3470 BFGS: 28 15:52:28 1147.418239 163.4120 BFGS: 29 15:52:28 1122.873658 160.5417 BFGS: 30 15:52:28 1098.875869 157.7315 BFGS: 31 15:52:28 1075.390026 154.9773 BFGS: 32 15:52:29 1052.384602 152.2755 BFGS: 33 15:52:29 1029.831422 149.6228 BFGS: 34 15:52:29 1007.705081 147.0164 BFGS: 35 15:52:29 985.982538 144.4536 BFGS: 36 15:52:29 964.642917 141.9317 BFGS: 37 15:52:30 943.667234 139.4489 BFGS: 38 15:52:30 923.038165 137.0029 BFGS: 39 15:52:30 902.739896 134.5921 BFGS: 40 15:52:30 882.757931 132.2146 BFGS: 41 15:52:31 863.078990 129.8690 BFGS: 42 15:52:31 843.690859 127.5539 BFGS: 43 15:52:31 824.582306 125.2679 BFGS: 44 15:52:31 805.742979 123.0099 BFGS: 45 15:52:31 787.163335 120.7788 BFGS: 46 15:52:32 768.834552 118.5734 BFGS: 47 15:52:32 750.748449 116.3930 BFGS: 48 15:52:32 732.897482 114.2367 BFGS: 49 15:52:32 715.274648 112.1035 BFGS: 50 15:52:32 697.873425 109.9928 BFGS: 51 15:52:33 680.687805 107.9039 BFGS: 52 15:52:33 663.712171 105.8362 BFGS: 53 15:52:33 646.941272 103.7889 BFGS: 54 15:52:33 630.370292 101.7617 BFGS: 55 15:52:33 613.994650 99.7540 BFGS: 56 15:52:34 597.810111 97.7652 BFGS: 57 15:52:34 581.812734 95.7950 BFGS: 58 15:52:34 565.998801 93.8430 BFGS: 59 15:52:34 550.364821 91.9087 BFGS: 60 15:52:34 534.907527 89.9917 BFGS: 61 15:52:35 519.623809 88.0918 BFGS: 62 15:52:35 504.510754 86.2086 BFGS: 63 15:52:35 489.565565 84.3417 BFGS: 64 15:52:35 474.785623 82.4910 BFGS: 65 15:52:35 460.168380 80.6562 BFGS: 66 15:52:35 445.711415 78.8369 BFGS: 67 15:52:35 431.412377 77.0329 BFGS: 68 15:52:35 417.268970 75.2440 BFGS: 69 15:52:35 403.278959 73.4700 BFGS: 70 15:52:36 389.440226 71.7105 BFGS: 71 15:52:36 375.750556 69.9655 BFGS: 72 15:52:36 362.207834 68.2346 BFGS: 73 15:52:36 348.809920 66.5176 BFGS: 74 15:52:36 335.554695 64.8142 BFGS: 75 15:52:36 322.439991 63.1245 BFGS: 76 15:52:36 309.463667 61.4478 BFGS: 77 15:52:37 296.623461 59.7841 BFGS: 78 15:52:37 283.917147 58.1332 BFGS: 79 15:52:37 271.342431 56.4947 BFGS: 80 15:52:37 258.896931 54.8685 BFGS: 81 15:52:37 246.578199 53.2542 BFGS: 82 15:52:38 234.383748 51.6514 BFGS: 83 15:52:38 222.311020 50.0600 BFGS: 84 15:52:38 210.357262 48.4797 BFGS: 85 15:52:38 198.519715 46.9099 BFGS: 86 15:52:38 186.795473 45.3505 BFGS: 87 15:52:38 175.181531 43.8009 BFGS: 88 15:52:39 163.674773 42.2609 BFGS: 89 15:52:39 152.271915 40.7300 BFGS: 90 15:52:39 140.969504 39.2077 BFGS: 91 15:52:39 129.763951 37.6935 BFGS: 92 15:52:40 118.651463 36.1869 BFGS: 93 15:52:40 107.628061 34.6874 BFGS: 94 15:52:40 96.689568 33.1943 BFGS: 95 15:52:40 85.831500 31.7070 BFGS: 96 15:52:40 75.049137 30.2248 BFGS: 97 15:52:40 64.337455 28.7469 BFGS: 98 15:52:40 53.691105 27.2724 BFGS: 99 15:52:40 43.227496 25.8175 BFGS: 100 15:52:40 33.037031 24.3951 BFGS: 101 15:52:40 23.110989 23.0041 BFGS: 102 15:52:40 13.440881 21.6436 BFGS: 103 15:52:40 4.018384 20.3126 BFGS: 104 15:52:40 -5.164681 19.0101 BFGS: 105 15:52:40 -14.116332 17.7351 BFGS: 106 15:52:40 -22.844456 16.4867 BFGS: 107 15:52:40 -31.356973 15.2636 BFGS: 108 15:52:40 -39.661701 14.0646 BFGS: 109 15:52:41 -47.766523 12.8885 BFGS: 110 15:52:41 -55.679436 11.7335 BFGS: 111 15:52:41 -63.408626 10.5979 BFGS: 112 15:52:41 -70.962620 9.4788 BFGS: 113 15:52:41 -78.350437 8.3729 BFGS: 114 15:52:41 -85.581827 7.2748 BFGS: 115 15:52:41 -92.667654 6.1761 BFGS: 116 15:52:41 -99.620384 5.0614 BFGS: 117 15:52:41 -106.453779 3.8990 BFGS: 118 15:52:41 -112.740057 2.6985 BFGS: 119 15:52:41 -116.835357 2.4743 BFGS: 120 15:52:42 -119.145205 2.6105 BFGS: 121 15:52:42 -120.094502 2.6723 BFGS: 122 15:52:42 -120.605748 2.6933 BFGS: 123 15:52:42 -120.960047 2.6950 BFGS: 124 15:52:42 -121.284000 2.6900 BFGS: 125 15:52:42 -121.601302 2.6817 BFGS: 126 15:52:42 -121.917977 2.6717 BFGS: 127 15:52:42 -122.235826 2.6605 BFGS: 128 15:52:42 -122.555330 2.6486 BFGS: 129 15:52:42 -122.876530 2.6362 BFGS: 130 15:52:42 -123.199320 2.6232 BFGS: 131 15:52:42 -123.523544 2.6099 BFGS: 132 15:52:42 -123.849039 2.5962 BFGS: 133 15:52:42 -124.175646 2.5822 BFGS: 134 15:52:42 -124.503220 2.5679 BFGS: 135 15:52:43 -124.831625 2.5532 BFGS: 136 15:52:43 -125.160738 2.5381 BFGS: 137 15:52:43 -125.490445 2.5227 BFGS: 138 15:52:43 -125.820639 2.5070 BFGS: 139 15:52:43 -126.151221 2.4908 BFGS: 140 15:52:43 -126.482097 2.4743 BFGS: 141 15:52:43 -126.813176 2.4573 BFGS: 142 15:52:43 -127.144374 2.4399 BFGS: 143 15:52:43 -127.475606 2.4220 BFGS: 144 15:52:43 -127.806794 2.4037 BFGS: 145 15:52:43 -128.137858 2.3850 BFGS: 146 15:52:43 -128.468725 2.3657 BFGS: 147 15:52:44 -128.799321 2.3460 BFGS: 148 15:52:44 -129.129574 2.3257 BFGS: 149 15:52:44 -129.459416 2.3049 BFGS: 150 15:52:44 -129.788780 2.2837 BFGS: 151 15:52:45 -130.117599 2.2618 BFGS: 152 15:52:45 -130.445811 2.2395 BFGS: 153 15:52:45 -130.773354 2.2166 BFGS: 154 15:52:45 -131.100168 2.1931 BFGS: 155 15:52:46 -131.426194 2.1691 BFGS: 156 15:52:46 -131.751376 2.1446 BFGS: 157 15:52:46 -132.075659 2.1195 BFGS: 158 15:52:46 -132.399023 2.0939 BFGS: 159 15:52:47 -132.721346 2.0677 BFGS: 160 15:52:47 -133.042613 2.0409 BFGS: 161 15:52:47 -133.362776 2.0136 BFGS: 162 15:52:47 -133.681784 2.0203 BFGS: 163 15:52:47 -133.999593 2.0315 BFGS: 164 15:52:48 -134.316155 2.0419 BFGS: 165 15:52:48 -134.631426 2.0517 BFGS: 166 15:52:48 -134.945362 2.0608 BFGS: 167 15:52:48 -135.257921 2.0693 BFGS: 168 15:52:48 -135.569060 2.0771 BFGS: 169 15:52:48 -135.878739 2.0843 BFGS: 170 15:52:49 -136.186918 2.0909 BFGS: 171 15:52:49 -136.493556 2.0969 BFGS: 172 15:52:49 -136.798616 2.1023 BFGS: 173 15:52:49 -137.102060 2.1072 BFGS: 174 15:52:49 -137.403851 2.1114 BFGS: 175 15:52:50 -137.703951 2.1151 BFGS: 176 15:52:50 -138.002325 2.1183 BFGS: 177 15:52:50 -138.298938 2.1210 BFGS: 178 15:52:50 -138.593755 2.1231 BFGS: 179 15:52:50 -138.886742 2.1247 BFGS: 180 15:52:50 -139.177865 2.1258 BFGS: 181 15:52:51 -139.467091 2.1265 BFGS: 182 15:52:51 -139.754389 2.1267 BFGS: 183 15:52:51 -140.039726 2.1264 BFGS: 184 15:52:51 -140.323071 2.1257 BFGS: 185 15:52:51 -140.604395 2.1246 BFGS: 186 15:52:51 -140.883666 2.1231 BFGS: 187 15:52:51 -141.160857 2.1211 BFGS: 188 15:52:51 -141.435940 2.1188 BFGS: 189 15:52:51 -141.708886 2.1160 BFGS: 190 15:52:51 -141.979671 2.1130 BFGS: 191 15:52:51 -142.248268 2.1095 BFGS: 192 15:52:51 -142.514654 2.1057 BFGS: 193 15:52:52 -142.778807 2.1016 BFGS: 194 15:52:52 -143.040704 2.0972 BFGS: 195 15:52:52 -143.300327 2.0925 BFGS: 196 15:52:52 -143.557656 2.0875 BFGS: 197 15:52:52 -143.812676 2.0822 BFGS: 198 15:52:52 -144.065372 2.0767 BFGS: 199 15:52:52 -144.315733 2.0709 BFGS: 200 15:52:52 -144.563748 2.0649 BFGS: 201 15:52:52 -144.809412 2.0587 BFGS: 202 15:52:52 -145.052719 2.0523 BFGS: 203 15:52:52 -145.293668 2.0457 BFGS: 204 15:52:52 -145.532263 2.0389 BFGS: 205 15:52:53 -145.768508 2.0319 BFGS: 206 15:52:53 -146.002414 2.0248 BFGS: 207 15:52:53 -146.233995 2.0176 BFGS: 208 15:52:53 -146.463271 2.0103 BFGS: 209 15:52:53 -146.690265 2.0029 BFGS: 210 15:52:53 -146.915008 1.9953 BFGS: 211 15:52:53 -147.137535 1.9877 BFGS: 212 15:52:53 -147.357888 1.9801 BFGS: 213 15:52:53 -147.576116 1.9724 BFGS: 214 15:52:54 -147.792277 1.9646 BFGS: 215 15:52:54 -148.006436 1.9569 BFGS: 216 15:52:54 -148.218668 1.9492 BFGS: 217 15:52:54 -148.429074 1.9414 BFGS: 218 15:52:54 -148.637718 1.9337 BFGS: 219 15:52:54 -148.844603 1.9261 BFGS: 220 15:52:54 -149.044692 1.9187 BFGS: 221 15:52:54 -149.238375 1.9158 BFGS: 222 15:52:54 -149.426037 1.9162 BFGS: 223 15:52:54 -149.608060 1.9164 BFGS: 224 15:52:54 -149.784818 1.9165 BFGS: 225 15:52:54 -149.956678 1.9164 BFGS: 226 15:52:54 -150.123998 1.9161 BFGS: 227 15:52:54 -150.287130 1.9155 BFGS: 228 15:52:54 -150.446411 1.9147 BFGS: 229 15:52:54 -150.602171 1.9136 BFGS: 230 15:52:55 -150.754724 1.9123 BFGS: 231 15:52:55 -150.904375 1.9107 BFGS: 232 15:52:55 -151.051448 1.9087 BFGS: 233 15:52:55 -151.196153 1.9065 BFGS: 234 15:52:55 -151.338785 1.9352 BFGS: 235 15:52:55 -151.479594 1.9779 BFGS: 236 15:52:55 -151.618816 2.0195 BFGS: 237 15:52:55 -151.756671 2.0603 BFGS: 238 15:52:55 -151.893367 2.1000 BFGS: 239 15:52:55 -152.029097 2.1388 BFGS: 240 15:52:55 -152.164044 2.1766 BFGS: 241 15:52:55 -152.298373 2.2134 BFGS: 242 15:52:55 -152.432242 2.2493 BFGS: 243 15:52:55 -152.565795 2.2843 BFGS: 244 15:52:55 -152.699163 2.3183 BFGS: 245 15:52:55 -152.832470 2.3514 BFGS: 246 15:52:55 -152.965829 2.3835 BFGS: 247 15:52:55 -153.099343 2.4148 BFGS: 248 15:52:55 -153.233106 2.4451 BFGS: 249 15:52:56 -153.367205 2.4746 BFGS: 250 15:52:56 -153.501721 2.5032 BFGS: 251 15:52:56 -153.636725 2.5309 BFGS: 252 15:52:56 -153.772284 2.5578 BFGS: 253 15:52:56 -153.908458 2.5838 BFGS: 254 15:52:56 -154.045304 2.6090 BFGS: 255 15:52:56 -154.182872 2.6333 BFGS: 256 15:52:56 -154.321207 2.6568 BFGS: 257 15:52:56 -154.460354 2.6796 BFGS: 258 15:52:56 -154.600351 2.7015 BFGS: 259 15:52:56 -154.741233 2.7227 BFGS: 260 15:52:56 -154.883034 2.7431 BFGS: 261 15:52:56 -155.025783 2.7627 BFGS: 262 15:52:56 -155.169510 2.7815 BFGS: 263 15:52:56 -155.314273 2.7996 BFGS: 264 15:52:56 -155.460026 2.8170 BFGS: 265 15:52:56 -155.606829 2.8336 BFGS: 266 15:52:56 -155.754701 2.8495 BFGS: 267 15:52:56 -155.903662 2.8647 BFGS: 268 15:52:56 -156.053730 2.8792 BFGS: 269 15:52:57 -156.204922 2.8930 BFGS: 270 15:52:57 -156.357255 2.9060 BFGS: 271 15:52:57 -156.510743 2.9184 BFGS: 272 15:52:57 -156.665401 2.9300 BFGS: 273 15:52:57 -156.821242 2.9410 BFGS: 274 15:52:57 -156.978280 2.9513 BFGS: 275 15:52:57 -157.136526 2.9635 BFGS: 276 15:52:57 -157.295994 2.9868 BFGS: 277 15:52:57 -157.456694 3.0095 BFGS: 278 15:52:57 -157.618638 3.0317 BFGS: 279 15:52:57 -157.781836 3.0533 BFGS: 280 15:52:57 -157.946300 3.0743 BFGS: 281 15:52:57 -158.112038 3.0947 BFGS: 282 15:52:57 -158.279062 3.1145 BFGS: 283 15:52:57 -158.447380 3.1338 BFGS: 284 15:52:57 -158.617002 3.1525 BFGS: 285 15:52:57 -158.787937 3.1705 BFGS: 286 15:52:57 -158.960195 3.1880 BFGS: 287 15:52:57 -159.133784 3.2049 BFGS: 288 15:52:58 -159.308714 3.2211 BFGS: 289 15:52:58 -159.484992 3.2368 BFGS: 290 15:52:58 -159.662628 3.2518 BFGS: 291 15:52:58 -159.841629 3.2663 BFGS: 292 15:52:58 -160.022005 3.2800 BFGS: 293 15:52:58 -160.203763 3.2932 BFGS: 294 15:52:58 -160.386911 3.3057 BFGS: 295 15:52:58 -160.571457 3.3176 BFGS: 296 15:52:58 -160.757410 3.3288 BFGS: 297 15:52:58 -160.944776 3.3393 BFGS: 298 15:52:58 -161.133564 3.3492 BFGS: 299 15:52:58 -161.323781 3.3584 BFGS: 300 15:52:58 -161.515435 3.3670 BFGS: 301 15:52:58 -161.708532 3.3748 BFGS: 302 15:52:58 -161.903080 3.3819 BFGS: 303 15:52:58 -162.099085 3.3884 BFGS: 304 15:52:58 -162.296555 3.3941 BFGS: 305 15:52:58 -162.495496 3.3991 BFGS: 306 15:52:58 -162.695914 3.4033 BFGS: 307 15:52:58 -162.897815 3.4068 BFGS: 308 15:52:59 -163.101207 3.4096 BFGS: 309 15:52:59 -163.306093 3.4115 BFGS: 310 15:52:59 -163.512480 3.4127 BFGS: 311 15:52:59 -163.720372 3.4132 BFGS: 312 15:52:59 -163.929776 3.4128 BFGS: 313 15:52:59 -164.140729 3.4116 BFGS: 314 15:52:59 -164.353163 3.4096 BFGS: 315 15:52:59 -164.567119 3.4067 BFGS: 316 15:52:59 -164.782601 3.4031 BFGS: 317 15:52:59 -164.999612 3.3985 BFGS: 318 15:52:59 -165.218154 3.3931 BFGS: 319 15:52:59 -165.438230 3.3868 BFGS: 320 15:52:59 -165.659839 3.3796 BFGS: 321 15:52:59 -165.882983 3.3715 BFGS: 322 15:52:59 -166.107662 3.3625 BFGS: 323 15:52:59 -166.333876 3.3526 BFGS: 324 15:52:59 -166.561623 3.3417 BFGS: 325 15:52:59 -166.790901 3.3298 BFGS: 326 15:52:59 -167.021708 3.3169 BFGS: 327 15:53:00 -167.254039 3.3031 BFGS: 328 15:53:00 -167.487890 3.2882 BFGS: 329 15:53:00 -167.723239 3.2723 BFGS: 330 15:53:00 -167.960113 3.2554 BFGS: 331 15:53:00 -168.198487 3.2374 BFGS: 332 15:53:00 -168.438353 3.2183 BFGS: 333 15:53:00 -168.679701 3.1980 BFGS: 334 15:53:00 -168.922520 3.1767 BFGS: 335 15:53:00 -169.166796 3.1542 BFGS: 336 15:53:00 -169.412517 3.1305 BFGS: 337 15:53:00 -169.659666 3.1057 BFGS: 338 15:53:00 -169.908227 3.0796 BFGS: 339 15:53:00 -170.158181 3.0522 BFGS: 340 15:53:00 -170.409507 3.0236 BFGS: 341 15:53:00 -170.662183 2.9937 BFGS: 342 15:53:00 -170.916184 2.9625 BFGS: 343 15:53:00 -171.171484 2.9299 BFGS: 344 15:53:00 -171.428054 2.8958 BFGS: 345 15:53:00 -171.685863 2.8604 BFGS: 346 15:53:00 -171.944876 2.8235 BFGS: 347 15:53:01 -172.205056 2.7851 BFGS: 348 15:53:01 -172.466365 2.7451 BFGS: 349 15:53:01 -172.728758 2.7035 BFGS: 350 15:53:01 -172.992188 2.6602 BFGS: 351 15:53:01 -173.256607 2.6152 BFGS: 352 15:53:01 -173.521959 2.5685 BFGS: 353 15:53:01 -173.788184 2.5199 BFGS: 354 15:53:01 -174.055220 2.4694 BFGS: 355 15:53:01 -174.322998 2.4169 BFGS: 356 15:53:01 -174.591441 2.3623 BFGS: 357 15:53:01 -174.860470 2.3056 BFGS: 358 15:53:01 -175.129996 2.2466 BFGS: 359 15:53:01 -175.399922 2.1852 BFGS: 360 15:53:01 -175.670145 2.1212 BFGS: 361 15:53:01 -175.940548 2.0956 BFGS: 362 15:53:01 -176.211006 2.0692 BFGS: 363 15:53:01 -176.476249 2.0419 BFGS: 364 15:53:01 -176.731879 2.0140 BFGS: 365 15:53:01 -176.978115 1.9857 BFGS: 366 15:53:01 -177.215176 1.9570 BFGS: 367 15:53:02 -177.443279 1.9280 BFGS: 368 15:53:02 -177.662640 1.8985 BFGS: 369 15:53:02 -177.873469 1.8688 BFGS: 370 15:53:02 -178.075978 1.8387 BFGS: 371 15:53:02 -178.270371 1.8083 BFGS: 372 15:53:02 -178.456849 1.7777 BFGS: 373 15:53:02 -178.635611 1.7469 BFGS: 374 15:53:02 -178.806848 1.7159 BFGS: 375 15:53:02 -178.970747 1.6847 BFGS: 376 15:53:02 -179.127490 1.6534 BFGS: 377 15:53:02 -179.277253 1.6482 BFGS: 378 15:53:02 -179.420207 1.6478 BFGS: 379 15:53:02 -179.556517 1.6442 BFGS: 380 15:53:02 -179.686343 1.6372 BFGS: 381 15:53:02 -179.809841 1.6265 BFGS: 382 15:53:02 -179.927159 1.6121 BFGS: 383 15:53:02 -180.038445 1.5937 BFGS: 384 15:53:02 -180.143843 1.5710 BFGS: 385 15:53:02 -180.243494 1.5437 BFGS: 386 15:53:02 -180.337545 1.5114 BFGS: 387 15:53:02 -180.426144 1.4736 BFGS: 388 15:53:03 -180.509455 1.4298 BFGS: 389 15:53:03 -180.587662 1.3791 BFGS: 390 15:53:03 -180.660988 1.3204 BFGS: 391 15:53:03 -180.729727 1.2522 BFGS: 392 15:53:03 -180.794303 1.1721 BFGS: 393 15:53:03 -180.855405 1.1445 BFGS: 394 15:53:03 -180.908067 1.1239 BFGS: 395 15:53:03 -180.949333 1.1105 BFGS: 396 15:53:03 -180.985028 1.1025 BFGS: 397 15:53:03 -181.018310 1.0984 BFGS: 398 15:53:03 -181.050758 1.0972 BFGS: 399 15:53:03 -181.083089 1.0980 BFGS: 400 15:53:03 -181.115559 1.1005 BFGS: 401 15:53:03 -181.148179 1.1040 BFGS: 402 15:53:03 -181.180819 1.1082 BFGS: 403 15:53:03 -181.213273 1.1129 BFGS: 404 15:53:03 -181.245297 1.1178 BFGS: 405 15:53:03 -181.276647 1.1225 BFGS: 406 15:53:03 -181.307110 1.1268 BFGS: 407 15:53:03 -181.336554 1.1304 BFGS: 408 15:53:03 -181.364996 1.1329 BFGS: 409 15:53:04 -181.391883 1.1336 BFGS: 410 15:53:04 -181.416507 1.1319 BFGS: 411 15:53:04 -181.440745 1.1273 BFGS: 412 15:53:04 -181.466632 1.1187 BFGS: 413 15:53:04 -181.496432 1.1048 BFGS: 414 15:53:04 -181.532868 1.0832 BFGS: 415 15:53:04 -181.579881 1.0489 BFGS: 416 15:53:04 -181.645100 0.9842 BFGS: 417 15:53:04 -181.694712 1.0192 BFGS: 418 15:53:04 -181.725652 1.1301 BFGS: 419 15:53:04 -181.742887 1.1636 BFGS: 420 15:53:04 -181.756098 1.1707 BFGS: 421 15:53:04 -181.767364 1.1645 BFGS: 422 15:53:04 -181.778369 1.1508 BFGS: 423 15:53:04 -181.791360 1.1344 BFGS: 424 15:53:04 -181.804544 1.1212 BFGS: 425 15:53:04 -181.815536 1.1121 BFGS: 426 15:53:04 -181.820466 1.1085 BFGS: 427 15:53:05 -181.822604 1.1060 BFGS: 428 15:53:05 -181.824300 1.1000 BFGS: 429 15:53:05 -181.825125 1.0934 BFGS: 430 15:53:05 -181.825764 1.0837 BFGS: 431 15:53:05 -181.826006 1.0790 BFGS: 432 15:53:05 -181.826134 1.0744 BFGS: 433 15:53:05 -181.826162 1.0739 BFGS: 434 15:53:05 -181.826248 1.0730 BFGS: 435 15:53:05 -181.826331 1.0731 BFGS: 436 15:53:05 -181.826657 1.0743 BFGS: 437 15:53:06 -181.827342 1.0771 BFGS: 438 15:53:06 -181.829154 1.0831 BFGS: 439 15:53:06 -181.833548 1.0935 BFGS: 440 15:53:06 -181.844604 1.1089 BFGS: 441 15:53:06 -181.871806 1.1255 BFGS: 442 15:53:06 -181.936999 1.1260 BFGS: 443 15:53:06 -182.079901 1.0590 BFGS: 444 15:53:06 -182.306326 0.8659 BFGS: 445 15:53:06 -182.559974 0.5611 BFGS: 446 15:53:06 -182.771727 0.1917 BFGS: 447 15:53:06 -182.804784 0.0534 BFGS: 448 15:53:06 -182.809510 0.0166 BFGS: 449 15:53:07 -182.809775 0.0050 BFGS: 450 15:53:07 -182.809801 0.0016 BFGS: 451 15:53:07 -182.809805 0.0004 BFGS: 452 15:53:07 -182.809805 0.0001 BFGS: 453 15:53:07 -182.809805 0.0000 BFGS: 454 15:53:07 -182.809805 0.0000 BFGS: 455 15:53:07 -182.809805 0.0000 BFGS: 456 15:53:07 -182.809805 0.0000 BFGS: 457 15:53:07 -182.809805 0.0000 Minimization converged after 457 steps. Maximum force component: 3.6475244740926416e-09 eV/Angstrom Maximum stress component: 2.917360040167395e-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] [3.18967075e-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 3.18833848e-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] [3.18678417e-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 3.18811644e-12 8.75000000e-01] [5.00000000e-01 5.00000000e-01 8.75000000e-01] [1.00000000e+00 5.00000000e-01 8.75000000e-01]] cellpar = Cell([[9.925748547190775, 1.0184705902395849e-16, 3.7128227451803647e-17], [-4.962874273595387, 8.595950393443697, 8.441003197681765e-17], [9.81049024105375e-16, 2.038986477332265e-15, 12.156509628128093]]) forces = [[-8.83228077e-26 -1.83567649e-25 -1.09443233e-09] [ 8.83242214e-26 1.83566519e-25 1.09443233e-09] [-8.83222639e-26 -1.83567084e-25 -1.09443233e-09] [ 8.83247652e-26 1.83565012e-25 1.09443233e-09] [-8.83228077e-26 -1.83567649e-25 -1.09443233e-09] [ 8.83245477e-26 1.83566142e-25 1.09443233e-09] [ 8.83228077e-26 1.83566142e-25 1.09443233e-09] [-8.83232427e-26 -1.83566519e-25 -1.09443233e-09] [ 8.83232427e-26 1.83566519e-25 1.09443233e-09] [-8.83234602e-26 -1.83566519e-25 -1.09443233e-09] [ 8.83228077e-26 1.83566142e-25 1.09443233e-09] [-8.83236777e-26 -1.83566142e-25 -1.09443233e-09] [ 1.24636994e-09 4.02216326e-10 3.64752447e-09] [-9.71514524e-10 8.78279865e-10 3.64752447e-09] [-2.74855412e-10 -1.28049619e-09 3.64752447e-09] [-2.74855412e-10 1.28049619e-09 -3.64752447e-09] [ 1.24636994e-09 -4.02216326e-10 -3.64752447e-09] [-9.71514524e-10 -8.78279865e-10 -3.64752447e-09] [ 1.24636994e-09 4.02216326e-10 3.64752447e-09] [-9.71514524e-10 8.78279865e-10 3.64752447e-09] [-2.74855412e-10 -1.28049619e-09 3.64752447e-09] [-2.74855412e-10 1.28049619e-09 -3.64752447e-09] [ 1.24636994e-09 -4.02216326e-10 -3.64752447e-09] [-9.71514524e-10 -8.78279865e-10 -3.64752447e-09] [ 1.24636994e-09 4.02216326e-10 3.64752447e-09] [-9.71514524e-10 8.78279865e-10 3.64752447e-09] [-2.74855412e-10 -1.28049619e-09 3.64752447e-09] [-2.74855412e-10 1.28049619e-09 -3.64752447e-09] [ 1.24636994e-09 -4.02216326e-10 -3.64752447e-09] [-9.71514524e-10 -8.78279865e-10 -3.64752447e-09] [-1.24636994e-09 -4.02216326e-10 -3.64752447e-09] [ 9.71514524e-10 -8.78279865e-10 -3.64752447e-09] [ 2.74855412e-10 1.28049619e-09 -3.64752447e-09] [ 2.74855412e-10 -1.28049619e-09 3.64752447e-09] [-1.24636994e-09 4.02216326e-10 3.64752447e-09] [ 9.71514524e-10 8.78279865e-10 3.64752447e-09] [-1.24636994e-09 -4.02216326e-10 -3.64752447e-09] [ 9.71514524e-10 -8.78279865e-10 -3.64752447e-09] [ 2.74855412e-10 1.28049619e-09 -3.64752447e-09] [ 2.74855412e-10 -1.28049619e-09 3.64752447e-09] [-1.24636994e-09 4.02216326e-10 3.64752447e-09] [ 9.71514524e-10 8.78279865e-10 3.64752447e-09] [-1.24636994e-09 -4.02216326e-10 -3.64752447e-09] [ 9.71514524e-10 -8.78279865e-10 -3.64752447e-09] [ 2.74855412e-10 1.28049619e-09 -3.64752447e-09] [ 2.74855412e-10 -1.28049619e-09 3.64752447e-09] [-1.24636994e-09 4.02216326e-10 3.64752447e-09] [ 9.71514524e-10 8.78279865e-10 3.64752447e-09]] stress = [-1.39983154e-11 -1.39983154e-11 2.91736004e-11 4.43801579e-27 1.86565718e-27 5.78775030e-27] energy per atom = -3.8085375995451423 =============================================== 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.