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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_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 15:50:37 -186.998171 3.5468 BFGS: 1 15:50:38 -172.233572 20.2071 BFGS: 2 15:50:38 -188.082699 2.4796 BFGS: 3 15:50:39 -188.383052 2.7556 BFGS: 4 15:50:39 -188.740994 2.8953 BFGS: 5 15:50:40 -189.077026 3.1364 BFGS: 6 15:50:40 -189.379398 3.3067 BFGS: 7 15:50:40 -189.670967 3.2890 BFGS: 8 15:50:40 -192.138759 7.1147 BFGS: 9 15:50:40 -192.788575 5.8717 BFGS: 10 15:50:41 -193.291203 5.0163 BFGS: 11 15:50:41 -189.740199 10.6647 BFGS: 12 15:50:41 -191.663066 9.6530 BFGS: 13 15:50:42 -190.456332 3.6575 BFGS: 14 15:50:42 -191.215739 4.7929 BFGS: 15 15:50:42 -193.156649 6.3764 BFGS: 16 15:50:42 -194.213242 2.2585 BFGS: 17 15:50:43 -194.308882 2.8159 BFGS: 18 15:50:43 -194.535320 2.9212 BFGS: 19 15:50:43 -194.792465 3.0187 BFGS: 20 15:50:43 -195.060044 3.0735 BFGS: 21 15:50:43 -195.335479 3.1100 BFGS: 22 15:50:43 -195.616742 3.1358 BFGS: 23 15:50:44 -195.902348 3.1608 BFGS: 24 15:50:44 -196.191170 3.3068 BFGS: 25 15:50:44 -196.482280 3.4333 BFGS: 26 15:50:45 -196.774844 3.5428 BFGS: 27 15:50:45 -197.068075 3.6369 BFGS: 28 15:50:45 -197.361209 3.7166 BFGS: 29 15:50:46 -197.653513 3.7827 BFGS: 30 15:50:46 -197.944300 3.8358 BFGS: 31 15:50:46 -198.232950 3.8766 BFGS: 32 15:50:46 -198.518928 3.9057 BFGS: 33 15:50:47 -198.801795 3.9238 BFGS: 34 15:50:47 -199.081218 3.9317 BFGS: 35 15:50:47 -199.356956 3.9303 BFGS: 36 15:50:48 -199.628859 3.9205 BFGS: 37 15:50:48 -199.896854 3.9031 BFGS: 38 15:50:48 -200.160927 3.8791 BFGS: 39 15:50:49 -200.421111 3.8494 BFGS: 40 15:50:49 -200.677476 3.8147 BFGS: 41 15:50:49 -200.930116 3.7759 BFGS: 42 15:50:49 -201.179139 3.7337 BFGS: 43 15:50:50 -201.424666 3.6887 BFGS: 44 15:50:50 -201.666820 3.6415 BFGS: 45 15:50:50 -201.905726 3.5926 BFGS: 46 15:50:50 -202.141507 3.5425 BFGS: 47 15:50:50 -202.374285 3.4915 BFGS: 48 15:50:50 -202.604175 3.4401 BFGS: 49 15:50:51 -202.831289 3.3885 BFGS: 50 15:50:51 -203.055734 3.3370 BFGS: 51 15:50:51 -203.277611 3.2858 BFGS: 52 15:50:51 -203.497015 3.2350 BFGS: 53 15:50:52 -203.714037 3.1849 BFGS: 54 15:50:52 -203.928762 3.1354 BFGS: 55 15:50:52 -204.141271 3.0868 BFGS: 56 15:50:52 -204.351639 3.0391 BFGS: 57 15:50:53 -204.559937 2.9924 BFGS: 58 15:50:53 -204.766231 2.9467 BFGS: 59 15:50:53 -204.970584 2.9021 BFGS: 60 15:50:53 -205.173055 2.8585 BFGS: 61 15:50:53 -205.373697 2.8160 BFGS: 62 15:50:53 -205.572564 2.7745 BFGS: 63 15:50:53 -205.769703 2.7341 BFGS: 64 15:50:53 -205.965160 2.6948 BFGS: 65 15:50:53 -206.158979 2.6566 BFGS: 66 15:50:53 -206.351198 2.6193 BFGS: 67 15:50:54 -206.541857 2.5831 BFGS: 68 15:50:54 -206.730991 2.5479 BFGS: 69 15:50:54 -206.918633 2.5136 BFGS: 70 15:50:54 -207.104817 2.4802 BFGS: 71 15:50:54 -207.289570 2.4477 BFGS: 72 15:50:54 -207.472923 2.4250 BFGS: 73 15:50:55 -207.654901 2.4047 BFGS: 74 15:50:55 -207.835530 2.3847 BFGS: 75 15:50:55 -208.014833 2.3648 BFGS: 76 15:50:55 -208.192832 2.3452 BFGS: 77 15:50:55 -208.369549 2.3257 BFGS: 78 15:50:56 -208.545005 2.3063 BFGS: 79 15:50:56 -208.719217 2.2872 BFGS: 80 15:50:56 -208.892205 2.2682 BFGS: 81 15:50:56 -209.063985 2.2494 BFGS: 82 15:50:57 -209.234574 2.2308 BFGS: 83 15:50:57 -209.403988 2.2123 BFGS: 84 15:50:57 -209.572241 2.1940 BFGS: 85 15:50:57 -209.739348 2.1758 BFGS: 86 15:50:57 -209.905321 2.1579 BFGS: 87 15:50:58 -210.070175 2.1400 BFGS: 88 15:50:58 -210.233922 2.1224 BFGS: 89 15:50:58 -210.396573 2.1048 BFGS: 90 15:50:58 -210.558141 2.0875 BFGS: 91 15:50:58 -210.718635 2.0702 BFGS: 92 15:50:58 -210.878068 2.0532 BFGS: 93 15:50:59 -211.036448 2.0362 BFGS: 94 15:50:59 -211.193787 2.0195 BFGS: 95 15:50:59 -211.350093 2.0028 BFGS: 96 15:50:59 -211.505375 1.9863 BFGS: 97 15:51:00 -211.659644 1.9699 BFGS: 98 15:51:00 -211.812906 1.9537 BFGS: 99 15:51:00 -211.965172 1.9376 BFGS: 100 15:51:00 -212.116448 1.9216 BFGS: 101 15:51:01 -212.266743 1.9058 BFGS: 102 15:51:01 -212.416065 1.8900 BFGS: 103 15:51:01 -212.564421 1.8744 BFGS: 104 15:51:02 -212.711819 1.8590 BFGS: 105 15:51:02 -212.858265 1.8436 BFGS: 106 15:51:02 -213.003768 1.8284 BFGS: 107 15:51:02 -213.148333 1.8133 BFGS: 108 15:51:02 -213.291967 1.7983 BFGS: 109 15:51:02 -213.434677 1.7835 BFGS: 110 15:51:03 -213.576470 1.7687 BFGS: 111 15:51:03 -213.717352 1.7541 BFGS: 112 15:51:03 -213.857329 1.7396 BFGS: 113 15:51:03 -213.996407 1.7252 BFGS: 114 15:51:03 -214.134593 1.7109 BFGS: 115 15:51:04 -214.271893 1.6967 BFGS: 116 15:51:04 -214.408311 1.6826 BFGS: 117 15:51:04 -214.543855 1.6687 BFGS: 118 15:51:04 -214.678531 1.6548 BFGS: 119 15:51:04 -214.812343 1.6411 BFGS: 120 15:51:04 -214.945297 1.6275 BFGS: 121 15:51:04 -215.077400 1.6139 BFGS: 122 15:51:04 -215.208656 1.6005 BFGS: 123 15:51:04 -215.339071 1.5872 BFGS: 124 15:51:04 -215.468650 1.5740 BFGS: 125 15:51:05 -215.597399 1.5609 BFGS: 126 15:51:05 -215.725322 1.5479 BFGS: 127 15:51:05 -215.852425 1.5350 BFGS: 128 15:51:05 -215.978714 1.5222 BFGS: 129 15:51:05 -216.104192 1.5095 BFGS: 130 15:51:06 -216.228865 1.4969 BFGS: 131 15:51:06 -216.352738 1.4844 BFGS: 132 15:51:06 -216.475816 1.4720 BFGS: 133 15:51:06 -216.598103 1.4597 BFGS: 134 15:51:07 -216.719605 1.4475 BFGS: 135 15:51:07 -216.840325 1.4354 BFGS: 136 15:51:07 -216.960270 1.4233 BFGS: 137 15:51:07 -217.079443 1.4114 BFGS: 138 15:51:07 -217.197848 1.3996 BFGS: 139 15:51:08 -217.315491 1.3879 BFGS: 140 15:51:08 -217.432376 1.3762 BFGS: 141 15:51:08 -217.548508 1.3647 BFGS: 142 15:51:08 -217.663890 1.3532 BFGS: 143 15:51:08 -217.778528 1.3418 BFGS: 144 15:51:09 -217.892425 1.3305 BFGS: 145 15:51:09 -218.005585 1.3193 BFGS: 146 15:51:09 -218.118014 1.3082 BFGS: 147 15:51:09 -218.229715 1.2972 BFGS: 148 15:51:09 -218.340693 1.2863 BFGS: 149 15:51:10 -218.450951 1.2754 BFGS: 150 15:51:10 -218.560493 1.2647 BFGS: 151 15:51:10 -218.669325 1.2540 BFGS: 152 15:51:10 -218.777449 1.2434 BFGS: 153 15:51:10 -218.884870 1.2329 BFGS: 154 15:51:10 -218.991591 1.2224 BFGS: 155 15:51:11 -219.097618 1.2121 BFGS: 156 15:51:11 -219.202952 1.2018 BFGS: 157 15:51:11 -219.307600 1.1916 BFGS: 158 15:51:11 -219.411563 1.1815 BFGS: 159 15:51:11 -219.514846 1.1715 BFGS: 160 15:51:11 -219.617453 1.1615 BFGS: 161 15:51:12 -219.719388 1.1516 BFGS: 162 15:51:12 -219.820654 1.1418 BFGS: 163 15:51:12 -219.921254 1.1321 BFGS: 164 15:51:12 -220.021193 1.1225 BFGS: 165 15:51:13 -220.120474 1.1129 BFGS: 166 15:51:13 -220.219101 1.1034 BFGS: 167 15:51:13 -220.317077 1.0940 BFGS: 168 15:51:13 -220.414405 1.0846 BFGS: 169 15:51:14 -220.511090 1.0753 BFGS: 170 15:51:14 -220.607135 1.0661 BFGS: 171 15:51:14 -220.702543 1.0570 BFGS: 172 15:51:14 -220.797317 1.0479 BFGS: 173 15:51:14 -220.891464 1.0389 BFGS: 174 15:51:15 -220.984985 1.0300 BFGS: 175 15:51:15 -221.077885 1.0212 BFGS: 176 15:51:15 -221.170167 1.0124 BFGS: 177 15:51:15 -221.261837 1.0038 BFGS: 178 15:51:16 -221.352897 0.9952 BFGS: 179 15:51:16 -221.443352 0.9866 BFGS: 180 15:51:16 -221.533206 0.9782 BFGS: 181 15:51:16 -221.622462 0.9698 BFGS: 182 15:51:16 -221.711126 0.9615 BFGS: 183 15:51:17 -221.799199 0.9533 BFGS: 184 15:51:17 -221.886687 0.9451 BFGS: 185 15:51:17 -221.973592 0.9370 BFGS: 186 15:51:17 -222.059918 0.9289 BFGS: 187 15:51:18 -222.145670 0.9210 BFGS: 188 15:51:18 -222.230850 0.9131 BFGS: 189 15:51:18 -222.315463 0.9053 BFGS: 190 15:51:18 -222.399512 0.8976 BFGS: 191 15:51:18 -222.483003 0.8899 BFGS: 192 15:51:18 -222.565938 0.8824 BFGS: 193 15:51:19 -222.648324 0.8750 BFGS: 194 15:51:19 -222.730163 0.8676 BFGS: 195 15:51:19 -222.811461 0.8604 BFGS: 196 15:51:19 -222.892223 0.8533 BFGS: 197 15:51:20 -222.972454 0.8463 BFGS: 198 15:51:20 -223.052158 0.8394 BFGS: 199 15:51:20 -223.131341 0.8326 BFGS: 200 15:51:20 -223.210009 0.8259 BFGS: 201 15:51:21 -223.288166 0.8193 BFGS: 202 15:51:21 -223.365818 0.8129 BFGS: 203 15:51:21 -223.442971 0.8065 BFGS: 204 15:51:21 -223.519630 0.8003 BFGS: 205 15:51:22 -223.595802 0.7942 BFGS: 206 15:51:22 -223.671492 0.7882 BFGS: 207 15:51:22 -223.746706 0.7824 BFGS: 208 15:51:22 -223.821450 0.7766 BFGS: 209 15:51:23 -223.895729 0.7709 BFGS: 210 15:51:23 -223.969551 0.7654 BFGS: 211 15:51:23 -224.042920 0.7599 BFGS: 212 15:51:23 -224.115844 0.7546 BFGS: 213 15:51:23 -224.188327 0.7493 BFGS: 214 15:51:24 -224.260375 0.7442 BFGS: 215 15:51:24 -224.331996 0.7391 BFGS: 216 15:51:24 -224.403193 0.7341 BFGS: 217 15:51:24 -224.473974 0.7292 BFGS: 218 15:51:24 -224.544343 0.7244 BFGS: 219 15:51:24 -224.614307 0.7196 BFGS: 220 15:51:24 -224.683871 0.7150 BFGS: 221 15:51:24 -224.753039 0.7103 BFGS: 222 15:51:24 -224.821817 0.7057 BFGS: 223 15:51:24 -224.890209 0.7012 BFGS: 224 15:51:25 -224.958221 0.6966 BFGS: 225 15:51:25 -225.025857 0.6925 BFGS: 226 15:51:25 -225.093121 0.6888 BFGS: 227 15:51:25 -225.160016 0.6851 BFGS: 228 15:51:25 -225.226546 0.6815 BFGS: 229 15:51:25 -225.292714 0.6780 BFGS: 230 15:51:26 -225.358523 0.6746 BFGS: 231 15:51:26 -225.423976 0.6712 BFGS: 232 15:51:26 -225.489074 0.6679 BFGS: 233 15:51:26 -225.553820 0.6647 BFGS: 234 15:51:27 -225.618213 0.6616 BFGS: 235 15:51:27 -225.682254 0.6585 BFGS: 236 15:51:27 -225.745945 0.6554 BFGS: 237 15:51:27 -225.809283 0.6524 BFGS: 238 15:51:28 -225.872267 0.6495 BFGS: 239 15:51:28 -225.934897 0.6466 BFGS: 240 15:51:28 -225.997170 0.6437 BFGS: 241 15:51:28 -226.059081 0.6408 BFGS: 242 15:51:28 -226.120628 0.6380 BFGS: 243 15:51:29 -226.181808 0.6352 BFGS: 244 15:51:29 -226.242615 0.6323 BFGS: 245 15:51:29 -226.303046 0.6295 BFGS: 246 15:51:29 -226.363095 0.6267 BFGS: 247 15:51:30 -226.422758 0.6239 BFGS: 248 15:51:30 -226.482030 0.6212 BFGS: 249 15:51:30 -226.540904 0.6184 BFGS: 250 15:51:30 -226.599376 0.6158 BFGS: 251 15:51:31 -226.657437 0.6132 BFGS: 252 15:51:31 -226.715082 0.6108 BFGS: 253 15:51:31 -226.772303 0.6084 BFGS: 254 15:51:31 -226.829093 0.6061 BFGS: 255 15:51:32 -226.885444 0.6040 BFGS: 256 15:51:32 -226.941347 0.6020 BFGS: 257 15:51:32 -226.996792 0.6002 BFGS: 258 15:51:33 -227.051771 0.5985 BFGS: 259 15:51:33 -227.106273 0.5969 BFGS: 260 15:51:33 -227.160287 0.5955 BFGS: 261 15:51:33 -227.213802 0.5943 BFGS: 262 15:51:33 -227.266806 0.5933 BFGS: 263 15:51:34 -227.319295 0.5910 BFGS: 264 15:51:34 -227.371545 0.5836 BFGS: 265 15:51:34 -227.423546 0.5786 BFGS: 266 15:51:34 -227.475346 0.5751 BFGS: 267 15:51:34 -227.526984 0.5730 BFGS: 268 15:51:34 -227.578496 0.5720 BFGS: 269 15:51:35 -227.629692 0.5737 BFGS: 270 15:51:35 -227.680615 0.5777 BFGS: 271 15:51:35 -227.731324 0.5836 BFGS: 272 15:51:35 -227.781877 0.5910 BFGS: 273 15:51:35 -227.832328 0.5995 BFGS: 274 15:51:36 -227.882729 0.6089 BFGS: 275 15:51:36 -227.933126 0.6189 BFGS: 276 15:51:36 -227.983564 0.6292 BFGS: 277 15:51:36 -228.034081 0.6398 BFGS: 278 15:51:36 -228.084716 0.6505 BFGS: 279 15:51:36 -228.135502 0.6612 BFGS: 280 15:51:36 -228.186470 0.6716 BFGS: 281 15:51:37 -228.237645 0.6819 BFGS: 282 15:51:37 -228.289050 0.6917 BFGS: 283 15:51:37 -228.340704 0.7012 BFGS: 284 15:51:37 -228.392621 0.7102 BFGS: 285 15:51:37 -228.444810 0.7185 BFGS: 286 15:51:37 -228.497273 0.7263 BFGS: 287 15:51:37 -228.550009 0.7333 BFGS: 288 15:51:38 -228.603010 0.7396 BFGS: 289 15:51:38 -228.656263 0.7451 BFGS: 290 15:51:38 -228.709748 0.7496 BFGS: 291 15:51:38 -228.763442 0.7532 BFGS: 292 15:51:38 -228.817315 0.7557 BFGS: 293 15:51:39 -228.871340 0.7571 BFGS: 294 15:51:39 -228.925509 0.7569 BFGS: 295 15:51:39 -228.979830 0.7547 BFGS: 296 15:51:39 -229.034301 0.7499 BFGS: 297 15:51:39 -229.088916 0.7423 BFGS: 298 15:51:40 -229.143664 0.7316 BFGS: 299 15:51:40 -229.198535 0.7175 BFGS: 300 15:51:40 -229.253519 0.6999 BFGS: 301 15:51:40 -229.308607 0.6788 BFGS: 302 15:51:40 -229.363794 0.6541 BFGS: 303 15:51:41 -229.419077 0.6259 BFGS: 304 15:51:41 -229.474458 0.5942 BFGS: 305 15:51:41 -229.529944 0.5592 BFGS: 306 15:51:41 -229.585547 0.5212 BFGS: 307 15:51:41 -229.641283 0.4803 BFGS: 308 15:51:41 -229.697175 0.4369 BFGS: 309 15:51:41 -229.753247 0.3936 BFGS: 310 15:51:41 -229.809531 0.3906 BFGS: 311 15:51:41 -229.866059 0.3877 BFGS: 312 15:51:41 -229.922866 0.3847 BFGS: 313 15:51:42 -229.979988 0.3817 BFGS: 314 15:51:42 -230.037461 0.3787 BFGS: 315 15:51:42 -230.095318 0.3758 BFGS: 316 15:51:42 -230.153589 0.3730 BFGS: 317 15:51:42 -230.212301 0.3701 BFGS: 318 15:51:42 -230.271416 0.3674 BFGS: 319 15:51:42 -230.330728 0.3646 BFGS: 320 15:51:42 -230.390258 0.3618 BFGS: 321 15:51:42 -230.450090 0.3976 BFGS: 322 15:51:42 -230.509983 0.4548 BFGS: 323 15:51:42 -230.569553 0.5006 BFGS: 324 15:51:42 -230.628964 0.5374 BFGS: 325 15:51:42 -230.688138 0.5662 BFGS: 326 15:51:43 -230.747124 0.5883 BFGS: 327 15:51:43 -230.805941 0.6049 BFGS: 328 15:51:43 -230.864543 0.6163 BFGS: 329 15:51:43 -230.922799 0.6227 BFGS: 330 15:51:43 -230.980692 0.6251 BFGS: 331 15:51:43 -231.038173 0.6242 BFGS: 332 15:51:43 -231.095142 0.6207 BFGS: 333 15:51:43 -231.151466 0.6146 BFGS: 334 15:51:43 -231.206977 0.6059 BFGS: 335 15:51:43 -231.261485 0.5947 BFGS: 336 15:51:43 -231.314771 0.5808 BFGS: 337 15:51:43 -231.366592 0.5639 BFGS: 338 15:51:43 -231.416682 0.5438 BFGS: 339 15:51:44 -231.464750 0.5204 BFGS: 340 15:51:44 -231.510485 0.4932 BFGS: 341 15:51:44 -231.553549 0.4619 BFGS: 342 15:51:44 -231.593586 0.4263 BFGS: 343 15:51:44 -231.630217 0.3859 BFGS: 344 15:51:44 -231.663045 0.3403 BFGS: 345 15:51:44 -231.692115 0.3038 BFGS: 346 15:51:44 -231.720477 0.2839 BFGS: 347 15:51:44 -231.748866 0.2680 BFGS: 348 15:51:45 -231.777226 0.2553 BFGS: 349 15:51:45 -231.805519 0.2446 BFGS: 350 15:51:45 -231.833719 0.2353 BFGS: 351 15:51:45 -231.861810 0.2269 BFGS: 352 15:51:45 -231.889783 0.2190 BFGS: 353 15:51:45 -231.917630 0.2116 BFGS: 354 15:51:45 -231.945349 0.2045 BFGS: 355 15:51:46 -231.972938 0.1975 BFGS: 356 15:51:46 -232.000397 0.1923 BFGS: 357 15:51:46 -232.027725 0.1912 BFGS: 358 15:51:46 -232.054922 0.1901 BFGS: 359 15:51:46 -232.081989 0.1890 BFGS: 360 15:51:46 -232.108926 0.1879 BFGS: 361 15:51:46 -232.135733 0.1867 BFGS: 362 15:51:46 -232.162410 0.1856 BFGS: 363 15:51:47 -232.188956 0.1844 BFGS: 364 15:51:47 -232.215369 0.1831 BFGS: 365 15:51:47 -232.241644 0.1819 BFGS: 366 15:51:47 -232.267779 0.1806 BFGS: 367 15:51:47 -232.293770 0.1792 BFGS: 368 15:51:47 -232.319614 0.1778 BFGS: 369 15:51:48 -232.345307 0.1764 BFGS: 370 15:51:48 -232.370844 0.1748 BFGS: 371 15:51:48 -232.396219 0.1732 BFGS: 372 15:51:48 -232.421426 0.1716 BFGS: 373 15:51:49 -232.446460 0.1698 BFGS: 374 15:51:49 -232.471313 0.1679 BFGS: 375 15:51:49 -232.495986 0.1661 BFGS: 376 15:51:49 -232.520482 0.1641 BFGS: 377 15:51:49 -232.544810 0.1622 BFGS: 378 15:51:50 -232.568986 0.1603 BFGS: 379 15:51:50 -232.593027 0.1585 BFGS: 380 15:51:50 -232.616958 0.1567 BFGS: 381 15:51:50 -232.640805 0.1550 BFGS: 382 15:51:50 -232.664602 0.1533 BFGS: 383 15:51:50 -232.688385 0.1518 BFGS: 384 15:51:51 -232.712192 0.1504 BFGS: 385 15:51:51 -232.736065 0.1491 BFGS: 386 15:51:51 -232.760030 0.1479 BFGS: 387 15:51:51 -232.784168 0.1468 BFGS: 388 15:51:51 -232.808564 0.1459 BFGS: 389 15:51:51 -232.833312 0.1522 BFGS: 390 15:51:52 -232.858517 0.1681 BFGS: 391 15:51:52 -232.884295 0.1870 BFGS: 392 15:51:52 -232.910777 0.2093 BFGS: 393 15:51:52 -232.938111 0.2351 BFGS: 394 15:51:52 -232.966459 0.2649 BFGS: 395 15:51:52 -232.996007 0.2987 BFGS: 396 15:51:52 -233.027437 0.3367 BFGS: 397 15:51:53 -233.061459 0.3787 BFGS: 398 15:51:53 -233.098438 0.4242 BFGS: 399 15:51:53 -233.138774 0.4729 BFGS: 400 15:51:53 -233.182899 0.5243 BFGS: 401 15:51:53 -233.231260 0.5780 BFGS: 402 15:51:53 -233.284293 0.6332 BFGS: 403 15:51:53 -233.342388 0.6893 BFGS: 404 15:51:53 -233.405822 0.7451 BFGS: 405 15:51:54 -233.474684 0.7996 BFGS: 406 15:51:54 -233.548761 0.8509 BFGS: 407 15:51:54 -233.627417 0.8974 BFGS: 408 15:51:54 -233.709466 0.9368 BFGS: 409 15:51:54 -233.793078 0.9665 BFGS: 410 15:51:55 -233.875675 0.9764 BFGS: 411 15:51:55 -233.955407 0.9658 BFGS: 412 15:51:55 -234.030129 0.9308 BFGS: 413 15:51:55 -234.097432 0.8659 BFGS: 414 15:51:55 -234.154713 0.7643 BFGS: 415 15:51:55 -234.199269 0.6167 BFGS: 416 15:51:56 -234.228424 0.4089 BFGS: 417 15:51:56 -234.239682 0.1100 BFGS: 418 15:51:56 -234.239981 0.0262 BFGS: 419 15:51:56 -234.240000 0.0019 BFGS: 420 15:51:56 -234.240000 0.0002 BFGS: 421 15:51:56 -234.240000 0.0000 BFGS: 422 15:51:57 -234.240000 0.0000 Minimization converged after 422 steps. Maximum force component: 4.176745961438479e-09 eV/Angstrom Maximum stress component: 2.3337071787230435e-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 = [[3.19504388e-32 0.00000000e+00 2.82267076e-02] [1.00000000e+00 0.00000000e+00 4.71773292e-01] [6.66666667e-01 3.33333333e-01 3.61560041e-01] [6.66666667e-01 3.33333333e-01 8.05106626e-01] [3.33333333e-01 6.66666667e-01 6.94893374e-01] [3.33333333e-01 6.66666667e-01 1.38439959e-01] [0.00000000e+00 1.01119085e-16 9.71773292e-01] [3.88342398e-17 1.01119085e-16 5.28226708e-01] [6.66666667e-01 3.33333333e-01 3.05106626e-01] [6.66666667e-01 3.33333333e-01 8.61560041e-01] [3.33333333e-01 6.66666667e-01 6.38439959e-01] [3.33333333e-01 6.66666667e-01 1.94893374e-01] [9.69225915e-01 7.35693570e-01 2.70821577e-01] [2.64306430e-01 2.33532345e-01 2.70821577e-01] [7.66467655e-01 3.07740847e-02 2.70821577e-01] [7.35693570e-01 9.69225915e-01 2.29178423e-01] [2.33532345e-01 2.64306430e-01 2.29178423e-01] [3.07740847e-02 7.66467655e-01 2.29178423e-01] [6.35892582e-01 6.90269032e-02 6.04154910e-01] [9.30973097e-01 5.66865679e-01 6.04154910e-01] [4.33134321e-01 3.64107418e-01 6.04154910e-01] [4.02360237e-01 3.02559249e-01 5.62511757e-01] [9.00199012e-01 5.97639763e-01 5.62511757e-01] [6.97440751e-01 9.98009879e-02 5.62511757e-01] [3.02559249e-01 4.02360237e-01 9.37488243e-01] [5.97639763e-01 9.00199012e-01 9.37488243e-01] [9.98009879e-02 6.97440751e-01 9.37488243e-01] [6.90269032e-02 6.35892582e-01 8.95845090e-01] [5.66865679e-01 9.30973097e-01 8.95845090e-01] [3.64107418e-01 4.33134321e-01 8.95845090e-01] [3.07740847e-02 2.64306430e-01 7.29178423e-01] [7.35693570e-01 7.66467655e-01 7.29178423e-01] [2.33532345e-01 9.69225915e-01 7.29178423e-01] [2.64306430e-01 3.07740847e-02 7.70821577e-01] [7.66467655e-01 7.35693570e-01 7.70821577e-01] [9.69225915e-01 2.33532345e-01 7.70821577e-01] [6.97440751e-01 5.97639763e-01 6.25117566e-02] [4.02360237e-01 9.98009879e-02 6.25117566e-02] [9.00199012e-01 3.02559249e-01 6.25117566e-02] [9.30973097e-01 3.64107418e-01 1.04154910e-01] [4.33134321e-01 6.90269032e-02 1.04154910e-01] [6.35892582e-01 5.66865679e-01 1.04154910e-01] [3.64107418e-01 9.30973097e-01 3.95845090e-01] [6.90269032e-02 4.33134321e-01 3.95845090e-01] [5.66865679e-01 6.35892582e-01 3.95845090e-01] [5.97639763e-01 6.97440751e-01 4.37488243e-01] [9.98009879e-02 4.02360237e-01 4.37488243e-01] [3.02559249e-01 9.00199012e-01 4.37488243e-01]] cellpar = Cell([[13.933650767611512, -5.3211594161021297e-17, 1.369271922515337e-31], [-6.966825383805756, 12.066895532212115, 1.6463974903020182e-31], [1.8735782340794426e-31, 1.1110599982345124e-30, 19.485090048118114]]) forces = [[ 4.73929166e-42 2.87409370e-40 2.34118798e-09] [-2.25115657e-41 -8.73232392e-41 -2.34118798e-09] [ 4.02838398e-41 2.25844406e-40 2.34118798e-09] [ 6.85713388e-41 -1.18105721e-40 -2.34118798e-09] [ 3.13977027e-41 1.79670684e-40 2.34118798e-09] [ 4.53449568e-41 -1.02714480e-40 -2.34118798e-09] [-4.73929166e-42 -2.87409370e-40 -2.34118798e-09] [ 2.25115657e-41 8.73232392e-41 2.34118798e-09] [-4.02838398e-41 -2.25844406e-40 -2.34118798e-09] [-6.85713388e-41 1.18105721e-40 2.34118798e-09] [-3.13977027e-41 -1.79670684e-40 -2.34118798e-09] [-4.53449568e-41 1.02714480e-40 2.34118798e-09] [-3.31080340e-09 -1.91149324e-09 4.17674596e-09] [ 3.31080340e-09 -1.91149324e-09 4.17674596e-09] [-7.06055849e-25 3.82298647e-09 4.17674596e-09] [ 7.06055849e-25 -3.82298647e-09 -4.17674596e-09] [-3.31080340e-09 1.91149324e-09 -4.17674596e-09] [ 3.31080340e-09 1.91149324e-09 -4.17674596e-09] [-3.31080340e-09 -1.91149324e-09 4.17674596e-09] [ 3.31080340e-09 -1.91149324e-09 4.17674596e-09] [ 6.77108883e-26 3.82298647e-09 4.17674596e-09] [-6.77108883e-26 -3.82298647e-09 -4.17674596e-09] [-3.31080340e-09 1.91149324e-09 -4.17674596e-09] [ 3.31080340e-09 1.91149324e-09 -4.17674596e-09] [-3.31080340e-09 -1.91149324e-09 4.17674596e-09] [ 3.31080340e-09 -1.91149324e-09 4.17674596e-09] [-1.01281840e-24 3.82298647e-09 4.17674596e-09] [ 1.01281840e-24 -3.82298647e-09 -4.17674596e-09] [-3.31080340e-09 1.91149324e-09 -4.17674596e-09] [ 3.31080340e-09 1.91149324e-09 -4.17674596e-09] [ 3.31080340e-09 1.91149324e-09 -4.17674596e-09] [-3.31080340e-09 1.91149324e-09 -4.17674596e-09] [ 7.06055849e-25 -3.82298647e-09 -4.17674596e-09] [-7.06055849e-25 3.82298647e-09 4.17674596e-09] [ 3.31080340e-09 -1.91149324e-09 4.17674596e-09] [-3.31080340e-09 -1.91149324e-09 4.17674596e-09] [ 3.31080340e-09 1.91149324e-09 -4.17674596e-09] [-3.31080340e-09 1.91149324e-09 -4.17674596e-09] [ 1.06623228e-24 -3.82298647e-09 -4.17674596e-09] [-1.06623228e-24 3.82298647e-09 4.17674596e-09] [ 3.31080340e-09 -1.91149324e-09 4.17674596e-09] [-3.31080340e-09 -1.91149324e-09 4.17674596e-09] [ 3.31080340e-09 1.91149324e-09 -4.17674596e-09] [-3.31080340e-09 1.91149324e-09 -4.17674596e-09] [ 5.99228097e-25 -3.82298647e-09 -4.17674596e-09] [-5.99228097e-25 3.82298647e-09 4.17674596e-09] [ 3.31080340e-09 -1.91149324e-09 4.17674596e-09] [-3.31080340e-09 -1.91149324e-09 4.17674596e-09]] stress = [-7.79997194e-12 -7.79997194e-12 -2.33370718e-11 2.98229047e-33 -4.83576179e-43 -5.61692780e-28] energy per atom = -4.87999999459693 =============================================== ==== 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 15:51:59 -176.908457 5.6192 BFGS: 1 15:52:00 -170.046353 11.1087 BFGS: 2 15:52:00 -179.992202 6.9349 BFGS: 3 15:52:00 -177.477892 4.0672 BFGS: 4 15:52:00 -177.851263 3.1420 BFGS: 5 15:52:00 -178.425888 3.5905 BFGS: 6 15:52:00 -178.825949 3.5990 BFGS: 7 15:52:00 -179.199848 3.5965 BFGS: 8 15:52:00 -179.572406 3.5837 BFGS: 9 15:52:00 -179.944632 3.5666 BFGS: 10 15:52:00 -180.316800 3.5469 BFGS: 11 15:52:01 -180.688785 3.5254 BFGS: 12 15:52:01 -181.060419 3.5027 BFGS: 13 15:52:01 -181.431545 3.4792 BFGS: 14 15:52:01 -181.802035 3.4552 BFGS: 15 15:52:02 -182.171802 3.4308 BFGS: 16 15:52:02 -182.540795 3.4062 BFGS: 17 15:52:02 -182.908998 3.3814 BFGS: 18 15:52:02 -183.276427 3.3565 BFGS: 19 15:52:02 -183.643123 3.3315 BFGS: 20 15:52:02 -184.009149 3.3066 BFGS: 21 15:52:03 -184.374585 3.2817 BFGS: 22 15:52:03 -184.739521 3.2568 BFGS: 23 15:52:03 -185.104054 3.2319 BFGS: 24 15:52:03 -185.468282 3.2072 BFGS: 25 15:52:03 -185.832298 3.1825 BFGS: 26 15:52:04 -186.196184 3.1579 BFGS: 27 15:52:04 -186.560009 3.1333 BFGS: 28 15:52:04 -186.923817 3.1089 BFGS: 29 15:52:04 -187.287628 3.0847 BFGS: 30 15:52:05 -187.651434 3.0606 BFGS: 31 15:52:05 -188.015193 3.0367 BFGS: 32 15:52:05 -188.378824 3.0130 BFGS: 33 15:52:05 -188.742210 2.9896 BFGS: 34 15:52:05 -189.105194 2.9665 BFGS: 35 15:52:05 -189.467572 2.9438 BFGS: 36 15:52:06 -189.829102 2.9214 BFGS: 37 15:52:06 -190.189498 2.8995 BFGS: 38 15:52:06 -190.548434 2.8780 BFGS: 39 15:52:06 -190.905555 2.8571 BFGS: 40 15:52:06 -191.260478 2.8366 BFGS: 41 15:52:06 -191.612807 2.8166 BFGS: 42 15:52:07 -191.962144 2.7972 BFGS: 43 15:52:07 -192.308100 2.7782 BFGS: 44 15:52:07 -192.650309 2.7598 BFGS: 45 15:52:07 -192.988440 2.7418 BFGS: 46 15:52:07 -193.322206 2.7242 BFGS: 47 15:52:07 -193.651372 2.7070 BFGS: 48 15:52:07 -193.975756 2.6902 BFGS: 49 15:52:08 -194.295235 2.6736 BFGS: 50 15:52:08 -194.609742 2.6573 BFGS: 51 15:52:08 -194.919259 2.6411 BFGS: 52 15:52:08 -195.223815 2.6252 BFGS: 53 15:52:09 -195.523479 2.6093 BFGS: 54 15:52:09 -195.818351 2.5935 BFGS: 55 15:52:09 -196.108558 2.5778 BFGS: 56 15:52:09 -196.394247 2.5621 BFGS: 57 15:52:09 -196.675575 2.5463 BFGS: 58 15:52:09 -196.952710 2.5306 BFGS: 59 15:52:10 -197.225822 2.5149 BFGS: 60 15:52:10 -197.495082 2.4991 BFGS: 61 15:52:10 -197.760658 2.4833 BFGS: 62 15:52:10 -198.022713 2.4674 BFGS: 63 15:52:10 -198.281405 2.4515 BFGS: 64 15:52:10 -198.536882 2.4355 BFGS: 65 15:52:11 -198.789287 2.4195 BFGS: 66 15:52:11 -199.038754 2.4035 BFGS: 67 15:52:11 -199.285409 2.3874 BFGS: 68 15:52:11 -199.529369 2.3712 BFGS: 69 15:52:11 -199.770744 2.3550 BFGS: 70 15:52:11 -200.009635 2.3388 BFGS: 71 15:52:11 -200.246138 2.3226 BFGS: 72 15:52:11 -200.480339 2.3064 BFGS: 73 15:52:11 -200.712320 2.2901 BFGS: 74 15:52:11 -200.942156 2.2739 BFGS: 75 15:52:11 -201.169915 2.2576 BFGS: 76 15:52:11 -201.395663 2.2414 BFGS: 77 15:52:11 -201.619458 2.2251 BFGS: 78 15:52:11 -201.841354 2.2089 BFGS: 79 15:52:11 -202.061402 2.1927 BFGS: 80 15:52:12 -202.279650 2.1765 BFGS: 81 15:52:12 -202.496140 2.1603 BFGS: 82 15:52:12 -202.710912 2.1441 BFGS: 83 15:52:12 -202.924005 2.1280 BFGS: 84 15:52:12 -203.135452 2.1120 BFGS: 85 15:52:12 -203.345285 2.0959 BFGS: 86 15:52:12 -203.553536 2.0800 BFGS: 87 15:52:12 -203.760231 2.0640 BFGS: 88 15:52:12 -203.965397 2.0481 BFGS: 89 15:52:13 -204.169059 2.0323 BFGS: 90 15:52:13 -204.371239 2.0166 BFGS: 91 15:52:13 -204.571960 2.0008 BFGS: 92 15:52:13 -204.771241 1.9852 BFGS: 93 15:52:13 -204.969102 1.9696 BFGS: 94 15:52:13 -205.165561 1.9541 BFGS: 95 15:52:13 -205.360635 1.9387 BFGS: 96 15:52:13 -205.554342 1.9233 BFGS: 97 15:52:13 -205.746696 1.9080 BFGS: 98 15:52:13 -205.937712 1.8928 BFGS: 99 15:52:13 -206.127405 1.8776 BFGS: 100 15:52:13 -206.315789 1.8626 BFGS: 101 15:52:13 -206.502876 1.8476 BFGS: 102 15:52:13 -206.688679 1.8327 BFGS: 103 15:52:13 -206.873210 1.8179 BFGS: 104 15:52:13 -207.056481 1.8031 BFGS: 105 15:52:13 -207.238504 1.7885 BFGS: 106 15:52:13 -207.419289 1.7739 BFGS: 107 15:52:13 -207.598847 1.7594 BFGS: 108 15:52:13 -207.777189 1.7450 BFGS: 109 15:52:14 -207.954324 1.7307 BFGS: 110 15:52:14 -208.130262 1.7165 BFGS: 111 15:52:14 -208.305013 1.7024 BFGS: 112 15:52:14 -208.478587 1.6884 BFGS: 113 15:52:14 -208.650992 1.6744 BFGS: 114 15:52:14 -208.822237 1.6606 BFGS: 115 15:52:15 -208.992332 1.6469 BFGS: 116 15:52:15 -209.161285 1.6332 BFGS: 117 15:52:15 -209.329104 1.6197 BFGS: 118 15:52:15 -209.495798 1.6062 BFGS: 119 15:52:15 -209.661375 1.5928 BFGS: 120 15:52:15 -209.825844 1.5796 BFGS: 121 15:52:15 -209.989212 1.5664 BFGS: 122 15:52:16 -210.151488 1.5534 BFGS: 123 15:52:16 -210.312678 1.5404 BFGS: 124 15:52:16 -210.472792 1.5275 BFGS: 125 15:52:16 -210.631837 1.5147 BFGS: 126 15:52:16 -210.789819 1.5021 BFGS: 127 15:52:16 -210.946748 1.4895 BFGS: 128 15:52:17 -211.102630 1.4770 BFGS: 129 15:52:17 -211.257473 1.4646 BFGS: 130 15:52:17 -211.411284 1.4523 BFGS: 131 15:52:17 -211.564071 1.4401 BFGS: 132 15:52:17 -211.715840 1.4280 BFGS: 133 15:52:18 -211.866599 1.4160 BFGS: 134 15:52:18 -212.016355 1.4041 BFGS: 135 15:52:18 -212.165116 1.3923 BFGS: 136 15:52:18 -212.312888 1.3806 BFGS: 137 15:52:19 -212.459678 1.3689 BFGS: 138 15:52:19 -212.605493 1.3574 BFGS: 139 15:52:19 -212.750341 1.3460 BFGS: 140 15:52:19 -212.894227 1.3346 BFGS: 141 15:52:19 -213.037161 1.3233 BFGS: 142 15:52:19 -213.179147 1.3122 BFGS: 143 15:52:19 -213.320193 1.3011 BFGS: 144 15:52:19 -213.460306 1.2901 BFGS: 145 15:52:19 -213.599492 1.2792 BFGS: 146 15:52:19 -213.737760 1.2684 BFGS: 147 15:52:19 -213.875114 1.2577 BFGS: 148 15:52:19 -214.011562 1.2471 BFGS: 149 15:52:20 -214.147110 1.2365 BFGS: 150 15:52:20 -214.281766 1.2261 BFGS: 151 15:52:20 -214.415535 1.2157 BFGS: 152 15:52:20 -214.548424 1.2055 BFGS: 153 15:52:20 -214.680440 1.1953 BFGS: 154 15:52:20 -214.811589 1.1852 BFGS: 155 15:52:20 -214.941876 1.1752 BFGS: 156 15:52:20 -215.071310 1.1652 BFGS: 157 15:52:20 -215.199895 1.1554 BFGS: 158 15:52:20 -215.327638 1.1456 BFGS: 159 15:52:20 -215.454546 1.1359 BFGS: 160 15:52:20 -215.580624 1.1263 BFGS: 161 15:52:20 -215.705878 1.1168 BFGS: 162 15:52:20 -215.830314 1.1074 BFGS: 163 15:52:20 -215.953939 1.0980 BFGS: 164 15:52:21 -216.076758 1.0887 BFGS: 165 15:52:21 -216.198777 1.0795 BFGS: 166 15:52:21 -216.320002 1.0704 BFGS: 167 15:52:21 -216.440439 1.0614 BFGS: 168 15:52:21 -216.560094 1.0524 BFGS: 169 15:52:21 -216.678971 1.0435 BFGS: 170 15:52:21 -216.797078 1.0347 BFGS: 171 15:52:22 -216.914418 1.0260 BFGS: 172 15:52:22 -217.030999 1.0173 BFGS: 173 15:52:22 -217.146826 1.0088 BFGS: 174 15:52:22 -217.261903 1.0002 BFGS: 175 15:52:22 -217.376237 0.9918 BFGS: 176 15:52:22 -217.489833 0.9835 BFGS: 177 15:52:22 -217.602697 0.9752 BFGS: 178 15:52:22 -217.714834 0.9670 BFGS: 179 15:52:23 -217.826250 0.9589 BFGS: 180 15:52:23 -217.936950 0.9508 BFGS: 181 15:52:23 -218.046939 0.9429 BFGS: 182 15:52:23 -218.156224 0.9350 BFGS: 183 15:52:23 -218.264810 0.9272 BFGS: 184 15:52:23 -218.372702 0.9195 BFGS: 185 15:52:23 -218.479905 0.9118 BFGS: 186 15:52:23 -218.586425 0.9043 BFGS: 187 15:52:23 -218.692268 0.8968 BFGS: 188 15:52:24 -218.797439 0.8893 BFGS: 189 15:52:24 -218.901942 0.8820 BFGS: 190 15:52:24 -219.005784 0.8747 BFGS: 191 15:52:24 -219.108969 0.8675 BFGS: 192 15:52:24 -219.211504 0.8603 BFGS: 193 15:52:24 -219.313392 0.8533 BFGS: 194 15:52:24 -219.414640 0.8462 BFGS: 195 15:52:25 -219.515252 0.8393 BFGS: 196 15:52:25 -219.615234 0.8324 BFGS: 197 15:52:25 -219.714590 0.8256 BFGS: 198 15:52:25 -219.813327 0.8188 BFGS: 199 15:52:25 -219.911451 0.8121 BFGS: 200 15:52:25 -220.008966 0.8055 BFGS: 201 15:52:25 -220.105878 0.7989 BFGS: 202 15:52:26 -220.202192 0.7924 BFGS: 203 15:52:26 -220.297913 0.7859 BFGS: 204 15:52:26 -220.393045 0.7795 BFGS: 205 15:52:26 -220.487593 0.7732 BFGS: 206 15:52:26 -220.581562 0.7668 BFGS: 207 15:52:26 -220.674957 0.7606 BFGS: 208 15:52:26 -220.767782 0.7544 BFGS: 209 15:52:26 -220.860041 0.7482 BFGS: 210 15:52:27 -220.951739 0.7421 BFGS: 211 15:52:27 -221.042881 0.7360 BFGS: 212 15:52:27 -221.133470 0.7299 BFGS: 213 15:52:27 -221.223511 0.7239 BFGS: 214 15:52:27 -221.313008 0.7179 BFGS: 215 15:52:27 -221.401965 0.7120 BFGS: 216 15:52:27 -221.490386 0.7060 BFGS: 217 15:52:27 -221.578275 0.7001 BFGS: 218 15:52:28 -221.665635 0.6943 BFGS: 219 15:52:28 -221.752471 0.6884 BFGS: 220 15:52:28 -221.838785 0.6826 BFGS: 221 15:52:28 -221.924583 0.6768 BFGS: 222 15:52:28 -222.009866 0.6710 BFGS: 223 15:52:28 -222.094638 0.6653 BFGS: 224 15:52:28 -222.178902 0.6595 BFGS: 225 15:52:28 -222.262661 0.6538 BFGS: 226 15:52:29 -222.345919 0.6480 BFGS: 227 15:52:29 -222.428678 0.6423 BFGS: 228 15:52:29 -222.510940 0.6366 BFGS: 229 15:52:29 -222.592708 0.6309 BFGS: 230 15:52:29 -222.673984 0.6252 BFGS: 231 15:52:29 -222.754771 0.6195 BFGS: 232 15:52:29 -222.835071 0.6138 BFGS: 233 15:52:30 -222.914885 0.6080 BFGS: 234 15:52:30 -222.994215 0.6026 BFGS: 235 15:52:30 -223.073063 0.5991 BFGS: 236 15:52:30 -223.151429 0.5955 BFGS: 237 15:52:30 -223.229316 0.5920 BFGS: 238 15:52:30 -223.306725 0.5885 BFGS: 239 15:52:30 -223.383658 0.5850 BFGS: 240 15:52:31 -223.460116 0.5815 BFGS: 241 15:52:31 -223.536101 0.5781 BFGS: 242 15:52:31 -223.611616 0.5746 BFGS: 243 15:52:31 -223.686664 0.5712 BFGS: 244 15:52:31 -223.761246 0.5678 BFGS: 245 15:52:31 -223.835365 0.5644 BFGS: 246 15:52:31 -223.909025 0.5611 BFGS: 247 15:52:31 -223.982226 0.5577 BFGS: 248 15:52:32 -224.054974 0.5544 BFGS: 249 15:52:32 -224.127316 0.5511 BFGS: 250 15:52:32 -224.199226 0.5480 BFGS: 251 15:52:32 -224.270730 0.5449 BFGS: 252 15:52:32 -224.341825 0.5418 BFGS: 253 15:52:32 -224.412526 0.5389 BFGS: 254 15:52:32 -224.482836 0.5360 BFGS: 255 15:52:33 -224.552768 0.5332 BFGS: 256 15:52:33 -224.622329 0.5304 BFGS: 257 15:52:33 -224.691529 0.5278 BFGS: 258 15:52:33 -224.760378 0.5253 BFGS: 259 15:52:33 -224.828886 0.5228 BFGS: 260 15:52:33 -224.897063 0.5204 BFGS: 261 15:52:34 -224.964920 0.5182 BFGS: 262 15:52:34 -225.032469 0.5160 BFGS: 263 15:52:34 -225.099719 0.5139 BFGS: 264 15:52:34 -225.166683 0.5119 BFGS: 265 15:52:34 -225.233373 0.5100 BFGS: 266 15:52:34 -225.299800 0.5082 BFGS: 267 15:52:34 -225.365976 0.5065 BFGS: 268 15:52:35 -225.431913 0.5048 BFGS: 269 15:52:35 -225.497623 0.5033 BFGS: 270 15:52:35 -225.563117 0.5018 BFGS: 271 15:52:35 -225.628409 0.5005 BFGS: 272 15:52:35 -225.693508 0.4992 BFGS: 273 15:52:35 -225.758426 0.4979 BFGS: 274 15:52:35 -225.823173 0.4968 BFGS: 275 15:52:36 -225.887759 0.4957 BFGS: 276 15:52:36 -225.952194 0.4947 BFGS: 277 15:52:36 -226.016485 0.4937 BFGS: 278 15:52:36 -226.080639 0.4928 BFGS: 279 15:52:36 -226.144663 0.4919 BFGS: 280 15:52:36 -226.208560 0.4910 BFGS: 281 15:52:36 -226.272333 0.4902 BFGS: 282 15:52:37 -226.335984 0.4893 BFGS: 283 15:52:37 -226.399512 0.4885 BFGS: 284 15:52:37 -226.462914 0.4876 BFGS: 285 15:52:37 -226.526186 0.4867 BFGS: 286 15:52:37 -226.589321 0.4857 BFGS: 287 15:52:37 -226.652310 0.4847 BFGS: 288 15:52:37 -226.715143 0.4836 BFGS: 289 15:52:37 -226.777806 0.4824 BFGS: 290 15:52:38 -226.840285 0.4811 BFGS: 291 15:52:38 -226.902562 0.4796 BFGS: 292 15:52:38 -226.964621 0.4780 BFGS: 293 15:52:38 -227.026440 0.4763 BFGS: 294 15:52:38 -227.087998 0.4744 BFGS: 295 15:52:38 -227.149274 0.4723 BFGS: 296 15:52:38 -227.210243 0.4700 BFGS: 297 15:52:38 -227.270883 0.4674 BFGS: 298 15:52:38 -227.331168 0.4647 BFGS: 299 15:52:38 -227.391075 0.4617 BFGS: 300 15:52:38 -227.450579 0.4584 BFGS: 301 15:52:38 -227.509658 0.4548 BFGS: 302 15:52:38 -227.568290 0.4509 BFGS: 303 15:52:38 -227.626455 0.4467 BFGS: 304 15:52:38 -227.684136 0.4422 BFGS: 305 15:52:38 -227.741317 0.4374 BFGS: 306 15:52:38 -227.797987 0.4322 BFGS: 307 15:52:38 -227.854138 0.4267 BFGS: 308 15:52:38 -227.909766 0.4208 BFGS: 309 15:52:39 -227.964872 0.4146 BFGS: 310 15:52:39 -228.019461 0.4081 BFGS: 311 15:52:39 -228.073545 0.4012 BFGS: 312 15:52:39 -228.127138 0.3939 BFGS: 313 15:52:39 -228.180264 0.3863 BFGS: 314 15:52:39 -228.232949 0.3784 BFGS: 315 15:52:39 -228.285226 0.3702 BFGS: 316 15:52:39 -228.337245 0.3646 BFGS: 317 15:52:39 -228.389129 0.3627 BFGS: 318 15:52:39 -228.440727 0.3610 BFGS: 319 15:52:39 -228.492183 0.3595 BFGS: 320 15:52:39 -228.543417 0.3581 BFGS: 321 15:52:39 -228.594516 0.3568 BFGS: 322 15:52:39 -228.645440 0.3557 BFGS: 323 15:52:39 -228.696244 0.3547 BFGS: 324 15:52:39 -228.746910 0.3538 BFGS: 325 15:52:39 -228.797475 0.3530 BFGS: 326 15:52:39 -228.847934 0.3523 BFGS: 327 15:52:39 -228.898315 0.3517 BFGS: 328 15:52:39 -228.948620 0.3513 BFGS: 329 15:52:39 -228.998869 0.3509 BFGS: 330 15:52:39 -229.049070 0.3506 BFGS: 331 15:52:39 -229.099240 0.3504 BFGS: 332 15:52:39 -229.149386 0.3503 BFGS: 333 15:52:40 -229.199522 0.3503 BFGS: 334 15:52:40 -229.249659 0.3503 BFGS: 335 15:52:40 -229.299811 0.3504 BFGS: 336 15:52:40 -229.349989 0.3505 BFGS: 337 15:52:40 -229.400207 0.3507 BFGS: 338 15:52:40 -229.450473 0.3509 BFGS: 339 15:52:40 -229.500797 0.3512 BFGS: 340 15:52:40 -229.551185 0.3514 BFGS: 341 15:52:40 -229.601641 0.3517 BFGS: 342 15:52:40 -229.652167 0.3520 BFGS: 343 15:52:40 -229.702764 0.3523 BFGS: 344 15:52:40 -229.753427 0.3525 BFGS: 345 15:52:40 -229.804151 0.3527 BFGS: 346 15:52:40 -229.854930 0.3528 BFGS: 347 15:52:40 -229.905758 0.3528 BFGS: 348 15:52:40 -229.956626 0.3528 BFGS: 349 15:52:40 -230.007528 0.3527 BFGS: 350 15:52:40 -230.058455 0.3524 BFGS: 351 15:52:40 -230.109397 0.3520 BFGS: 352 15:52:40 -230.160345 0.3515 BFGS: 353 15:52:40 -230.211289 0.3508 BFGS: 354 15:52:40 -230.262216 0.3498 BFGS: 355 15:52:40 -230.313113 0.3486 BFGS: 356 15:52:40 -230.363963 0.3472 BFGS: 357 15:52:40 -230.414750 0.3454 BFGS: 358 15:52:40 -230.465456 0.3433 BFGS: 359 15:52:41 -230.516063 0.3408 BFGS: 360 15:52:41 -230.566551 0.3380 BFGS: 361 15:52:41 -230.616900 0.3347 BFGS: 362 15:52:41 -230.667093 0.3309 BFGS: 363 15:52:41 -230.717110 0.3267 BFGS: 364 15:52:41 -230.766935 0.3219 BFGS: 365 15:52:41 -230.816552 0.3165 BFGS: 366 15:52:41 -230.865945 0.3106 BFGS: 367 15:52:41 -230.915103 0.3039 BFGS: 368 15:52:41 -230.964014 0.2966 BFGS: 369 15:52:41 -231.012665 0.2886 BFGS: 370 15:52:41 -231.061048 0.2798 BFGS: 371 15:52:41 -231.109149 0.2702 BFGS: 372 15:52:42 -231.156955 0.2765 BFGS: 373 15:52:42 -231.204448 0.2846 BFGS: 374 15:52:42 -231.251603 0.2935 BFGS: 375 15:52:42 -231.298388 0.3032 BFGS: 376 15:52:42 -231.344873 0.3118 BFGS: 377 15:52:42 -231.392046 0.3198 BFGS: 378 15:52:42 -231.441587 0.3659 BFGS: 379 15:52:42 -231.501294 0.5054 BFGS: 380 15:52:42 -231.602089 0.7959 BFGS: 381 15:52:42 -231.825542 0.6278 BFGS: 382 15:52:42 -231.834425 0.8461 BFGS: 383 15:52:42 -231.866379 0.4379 BFGS: 384 15:52:42 -231.874184 0.2021 BFGS: 385 15:52:42 -231.880874 0.2106 BFGS: 386 15:52:42 -231.900873 0.5190 BFGS: 387 15:52:42 -231.918083 0.8020 BFGS: 388 15:52:42 -231.936787 0.9788 BFGS: 389 15:52:42 -231.957185 1.1074 BFGS: 390 15:52:42 -231.978893 1.1991 BFGS: 391 15:52:43 -232.001595 1.2715 BFGS: 392 15:52:43 -232.025041 1.3261 BFGS: 393 15:52:43 -232.049057 1.3700 BFGS: 394 15:52:43 -232.073503 1.4032 BFGS: 395 15:52:43 -232.098276 1.4294 BFGS: 396 15:52:43 -232.123285 1.4483 BFGS: 397 15:52:43 -232.148459 1.4622 BFGS: 398 15:52:43 -232.173735 1.4709 BFGS: 399 15:52:43 -232.199063 1.4759 BFGS: 400 15:52:44 -232.224406 1.4776 BFGS: 401 15:52:44 -232.249755 1.4783 BFGS: 402 15:52:44 -232.275169 1.4772 BFGS: 403 15:52:44 -232.300715 1.4738 BFGS: 404 15:52:44 -232.326463 1.4672 BFGS: 405 15:52:44 -232.352497 1.4570 BFGS: 406 15:52:44 -232.378913 1.4422 BFGS: 407 15:52:44 -232.405826 1.4223 BFGS: 408 15:52:44 -232.433367 1.3964 BFGS: 409 15:52:44 -232.461675 1.3638 BFGS: 410 15:52:45 -232.490898 1.3240 BFGS: 411 15:52:45 -232.521175 1.2767 BFGS: 412 15:52:45 -232.552626 1.2217 BFGS: 413 15:52:45 -232.585315 1.1595 BFGS: 414 15:52:45 -232.619214 1.0911 BFGS: 415 15:52:45 -232.654596 1.0230 BFGS: 416 15:52:45 -232.686769 0.8926 BFGS: 417 15:52:45 -232.715353 0.7578 BFGS: 418 15:52:45 -232.741058 0.6287 BFGS: 419 15:52:45 -232.764531 0.5124 BFGS: 420 15:52:45 -232.786719 0.4069 BFGS: 421 15:52:45 -232.807566 0.3101 BFGS: 422 15:52:45 -232.827165 0.2196 BFGS: 423 15:52:45 -232.845578 0.1415 BFGS: 424 15:52:45 -232.862527 0.1252 BFGS: 425 15:52:45 -232.878707 0.1572 BFGS: 426 15:52:45 -232.932832 0.2109 BFGS: 427 15:52:45 -232.994507 0.6585 BFGS: 428 15:52:45 -233.025979 0.8547 BFGS: 429 15:52:45 -233.055167 1.0161 BFGS: 430 15:52:45 -233.085988 1.2536 BFGS: 431 15:52:45 -233.113401 1.2273 BFGS: 432 15:52:45 -233.138597 1.1362 BFGS: 433 15:52:46 -233.173283 1.2577 BFGS: 434 15:52:46 -233.207628 1.3109 BFGS: 435 15:52:46 -233.245232 1.3990 BFGS: 436 15:52:46 -233.284118 1.4535 BFGS: 437 15:52:46 -233.325858 1.5303 BFGS: 438 15:52:46 -233.369051 1.5742 BFGS: 439 15:52:46 -233.415138 1.6458 BFGS: 440 15:52:46 -233.462125 1.6662 BFGS: 441 15:52:46 -233.512749 1.7573 BFGS: 442 15:52:46 -233.566586 2.0714 BFGS: 443 15:52:46 -233.618222 2.0632 BFGS: 444 15:52:46 -233.669962 2.1124 BFGS: 445 15:52:46 -233.721669 2.1498 BFGS: 446 15:52:46 -233.772991 2.1706 BFGS: 447 15:52:46 -233.823570 2.1779 BFGS: 448 15:52:46 -233.872981 2.1707 BFGS: 449 15:52:46 -233.920772 2.1491 BFGS: 450 15:52:46 -233.966469 2.1123 BFGS: 451 15:52:46 -234.009590 2.0595 BFGS: 452 15:52:46 -234.049659 1.9898 BFGS: 453 15:52:46 -234.086224 1.9022 BFGS: 454 15:52:46 -234.118881 1.7955 BFGS: 455 15:52:46 -234.147301 1.6688 BFGS: 456 15:52:46 -234.171272 1.5210 BFGS: 457 15:52:46 -234.190754 1.3510 BFGS: 458 15:52:46 -234.205968 1.1577 BFGS: 459 15:52:46 -234.217535 0.9424 BFGS: 460 15:52:46 -234.226981 0.7198 BFGS: 461 15:52:46 -234.233395 0.5139 BFGS: 462 15:52:47 -234.236943 0.3279 BFGS: 463 15:52:47 -234.238663 0.2448 BFGS: 464 15:52:47 -234.239493 0.1662 BFGS: 465 15:52:47 -234.239880 0.0653 BFGS: 466 15:52:47 -234.239977 0.0288 BFGS: 467 15:52:47 -234.239998 0.0089 BFGS: 468 15:52:47 -234.240000 0.0011 BFGS: 469 15:52:47 -234.240000 0.0001 BFGS: 470 15:52:47 -234.240000 0.0000 BFGS: 471 15:52:47 -234.240000 0.0000 BFGS: 472 15:52:47 -234.240000 0.0000 BFGS: 473 15:52:47 -234.240000 0.0000 Minimization converged after 473 steps. Maximum force component: 1.0687652244693408e-09 eV/Angstrom Maximum stress component: 4.78466542986746e-12 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 9.71666991e-01] [4.04180308e-17 9.58354518e-17 5.28333009e-01] [6.66666667e-01 3.33333333e-01 3.05000325e-01] [6.66666667e-01 3.33333333e-01 8.61666342e-01] [3.33333333e-01 6.66666667e-01 6.38333658e-01] [3.33333333e-01 6.66666667e-01 1.94999675e-01] [1.79897864e-16 3.04826159e-16 2.83330087e-02] [1.43809785e-16 2.17650610e-16 4.71666991e-01] [6.66666667e-01 3.33333333e-01 3.61666342e-01] [6.66666667e-01 3.33333333e-01 8.05000325e-01] [3.33333333e-01 6.66666667e-01 6.94999675e-01] [3.33333333e-01 6.66666667e-01 1.38333658e-01] [7.29471856e-01 9.68635205e-01 7.29750100e-01] [3.13647950e-02 7.60836651e-01 7.29750100e-01] [2.39163349e-01 2.70528144e-01 7.29750100e-01] [9.68635205e-01 7.29471856e-01 7.70249900e-01] [7.60836651e-01 3.13647950e-02 7.70249900e-01] [2.70528144e-01 2.39163349e-01 7.70249900e-01] [3.96138523e-01 3.01968538e-01 6.30834335e-02] [6.98031462e-01 9.41699841e-02 6.30834335e-02] [9.05830016e-01 6.03861477e-01 6.30834335e-02] [6.35301872e-01 6.28051892e-02 1.03583233e-01] [4.27503317e-01 3.64698128e-01 1.03583233e-01] [9.37194811e-01 5.72496683e-01 1.03583233e-01] [6.28051892e-02 6.35301872e-01 3.96416767e-01] [3.64698128e-01 4.27503317e-01 3.96416767e-01] [5.72496683e-01 9.37194811e-01 3.96416767e-01] [3.01968538e-01 3.96138523e-01 4.36916566e-01] [9.41699841e-02 6.98031462e-01 4.36916566e-01] [6.03861477e-01 9.05830016e-01 4.36916566e-01] [2.70528144e-01 3.13647950e-02 2.70249900e-01] [9.68635205e-01 2.39163349e-01 2.70249900e-01] [7.60836651e-01 7.29471856e-01 2.70249900e-01] [3.13647950e-02 2.70528144e-01 2.29750100e-01] [2.39163349e-01 9.68635205e-01 2.29750100e-01] [7.29471856e-01 7.60836651e-01 2.29750100e-01] [9.37194811e-01 3.64698128e-01 6.03583233e-01] [6.35301872e-01 5.72496683e-01 6.03583233e-01] [4.27503317e-01 6.28051892e-02 6.03583233e-01] [6.98031462e-01 6.03861477e-01 5.63083434e-01] [9.05830016e-01 3.01968538e-01 5.63083434e-01] [3.96138523e-01 9.41699841e-02 5.63083434e-01] [6.03861477e-01 6.98031462e-01 9.36916566e-01] [3.01968538e-01 9.05830016e-01 9.36916566e-01] [9.41699841e-02 3.96138523e-01 9.36916566e-01] [3.64698128e-01 9.37194811e-01 8.96416767e-01] [5.72496683e-01 6.35301872e-01 8.96416767e-01] [6.28051892e-02 4.27503317e-01 8.96416767e-01]] cellpar = Cell([[14.162105741752377, -3.0179368921060365e-16, -4.433454116339796e-16], [-7.081052870876188, 12.26474334343903, -7.030022649847598e-16], [6.537673601403495e-16, 1.0508756277300966e-15, 19.411984965838897]]) forces = [[-3.59944550e-26 -5.78580361e-26 -1.06876522e-09] [ 3.59944550e-26 5.78580361e-26 1.06876522e-09] [-3.59944550e-26 -5.78580361e-26 -1.06876522e-09] [ 3.59944550e-26 5.78580361e-26 1.06876522e-09] [-3.59944550e-26 -5.78580361e-26 -1.06876522e-09] [ 3.59944550e-26 5.78580361e-26 1.06876522e-09] [ 3.59944550e-26 5.78580361e-26 1.06876522e-09] [-3.59944550e-26 -5.78580361e-26 -1.06876522e-09] [ 3.59944550e-26 5.78580361e-26 1.06876522e-09] [-3.59944550e-26 -5.78580361e-26 -1.06876522e-09] [ 3.59944550e-26 5.78580361e-26 1.06876522e-09] [-3.59944550e-26 -5.78580361e-26 -1.06876522e-09] [ 4.85013590e-26 -6.27834312e-10 -6.41559497e-10] [ 5.43720463e-10 3.13917156e-10 -6.41559497e-10] [-5.43720463e-10 3.13917156e-10 -6.41559497e-10] [-5.43720463e-10 -3.13917156e-10 6.41559497e-10] [-4.85013590e-26 6.27834312e-10 6.41559497e-10] [ 5.43720463e-10 -3.13917156e-10 6.41559497e-10] [-3.19742926e-27 -6.27834312e-10 -6.41559497e-10] [ 5.43720463e-10 3.13917156e-10 -6.41559497e-10] [-5.43720463e-10 3.13917156e-10 -6.41559497e-10] [-5.43720463e-10 -3.13917156e-10 6.41559497e-10] [ 3.19742926e-27 6.27834312e-10 6.41559497e-10] [ 5.43720463e-10 -3.13917156e-10 6.41559497e-10] [-3.19742926e-27 -6.27834312e-10 -6.41559497e-10] [ 5.43720463e-10 3.13917156e-10 -6.41559497e-10] [-5.43720463e-10 3.13917156e-10 -6.41559497e-10] [-5.43720463e-10 -3.13917156e-10 6.41559497e-10] [ 3.19742926e-27 6.27834312e-10 6.41559497e-10] [ 5.43720463e-10 -3.13917156e-10 6.41559497e-10] [-4.25628024e-26 6.27834312e-10 6.41559497e-10] [-5.43720463e-10 -3.13917156e-10 6.41559497e-10] [ 5.43720463e-10 -3.13917156e-10 6.41559497e-10] [ 5.43720463e-10 3.13917156e-10 -6.41559497e-10] [ 4.25628024e-26 -6.27834312e-10 -6.41559497e-10] [-5.43720463e-10 3.13917156e-10 -6.41559497e-10] [-9.42615907e-26 6.27834312e-10 6.41559497e-10] [-5.43720463e-10 -3.13917156e-10 6.41559497e-10] [ 5.43720463e-10 -3.13917156e-10 6.41559497e-10] [ 5.43720463e-10 3.13917156e-10 -6.41559497e-10] [ 9.42615907e-26 -6.27834312e-10 -6.41559497e-10] [-5.43720463e-10 3.13917156e-10 -6.41559497e-10] [ 4.89576609e-26 6.27834312e-10 6.41559497e-10] [-5.43720463e-10 -3.13917156e-10 6.41559497e-10] [ 5.43720463e-10 -3.13917156e-10 6.41559497e-10] [ 5.43720463e-10 3.13917156e-10 -6.41559497e-10] [-4.89576609e-26 -6.27834312e-10 -6.41559497e-10] [-5.43720463e-10 3.13917156e-10 -6.41559497e-10]] stress = [-1.28932437e-12 -1.28932437e-12 -4.78466543e-12 4.21391708e-28 1.40398586e-28 -4.66144138e-29] energy per atom = -4.87999999459693 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1