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: MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 ==== 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 15:51:13 -211.179416 4.1488 BFGS: 1 15:51:14 -179.552366 39.3153 BFGS: 2 15:51:14 -211.904617 2.0983 BFGS: 3 15:51:14 -211.936254 2.6741 BFGS: 4 15:51:15 -212.198630 2.1533 BFGS: 5 15:51:15 -212.360405 1.9589 BFGS: 6 15:51:15 -212.532936 1.8562 BFGS: 7 15:51:15 -212.698952 1.7902 BFGS: 8 15:51:16 -212.862648 1.7412 BFGS: 9 15:51:16 -213.025070 1.7021 BFGS: 10 15:51:16 -213.186549 1.6696 BFGS: 11 15:51:16 -213.347195 1.6418 BFGS: 12 15:51:16 -213.507028 1.6176 BFGS: 13 15:51:16 -213.666034 1.5960 BFGS: 14 15:51:16 -213.824184 1.5766 BFGS: 15 15:51:16 -213.981447 1.5588 BFGS: 16 15:51:16 -214.137792 1.5423 BFGS: 17 15:51:16 -214.293191 1.5269 BFGS: 18 15:51:16 -214.447623 1.5123 BFGS: 19 15:51:17 -214.601158 1.5024 BFGS: 20 15:51:17 -214.757726 1.5530 BFGS: 21 15:51:17 -214.906694 1.4906 BFGS: 22 15:51:17 -215.059305 1.4760 BFGS: 23 15:51:17 -215.209069 1.4694 BFGS: 24 15:51:17 -215.357488 1.4628 BFGS: 25 15:51:17 -215.504592 1.4555 BFGS: 26 15:51:17 -215.650424 1.4476 BFGS: 27 15:51:18 -215.795026 1.4390 BFGS: 28 15:51:18 -215.938431 1.4301 BFGS: 29 15:51:18 -216.080666 1.4208 BFGS: 30 15:51:18 -216.221754 1.4113 BFGS: 31 15:51:18 -216.361715 1.4016 BFGS: 32 15:51:18 -216.500568 1.3916 BFGS: 33 15:51:18 -216.638328 1.3816 BFGS: 34 15:51:19 -216.775009 1.3714 BFGS: 35 15:51:19 -216.910624 1.3612 BFGS: 36 15:51:19 -217.045185 1.3509 BFGS: 37 15:51:19 -217.178703 1.3406 BFGS: 38 15:51:19 -217.311190 1.3302 BFGS: 39 15:51:19 -217.442655 1.3199 BFGS: 40 15:51:19 -217.573107 1.3095 BFGS: 41 15:51:19 -217.702556 1.2991 BFGS: 42 15:51:19 -217.831012 1.2887 BFGS: 43 15:51:19 -217.958482 1.2783 BFGS: 44 15:51:19 -218.084975 1.2679 BFGS: 45 15:51:19 -218.210499 1.2576 BFGS: 46 15:51:19 -218.335063 1.2472 BFGS: 47 15:51:19 -218.458675 1.2369 BFGS: 48 15:51:19 -218.581341 1.2266 BFGS: 49 15:51:19 -218.703070 1.2163 BFGS: 50 15:51:20 -218.823870 1.2060 BFGS: 51 15:51:20 -218.943747 1.1958 BFGS: 52 15:51:20 -219.062709 1.1856 BFGS: 53 15:51:20 -219.180763 1.1754 BFGS: 54 15:51:20 -219.297916 1.1653 BFGS: 55 15:51:20 -219.414176 1.1551 BFGS: 56 15:51:20 -219.529548 1.1450 BFGS: 57 15:51:20 -219.644041 1.1350 BFGS: 58 15:51:20 -219.757660 1.1250 BFGS: 59 15:51:21 -219.870412 1.1150 BFGS: 60 15:51:21 -219.982305 1.1051 BFGS: 61 15:51:21 -220.093344 1.0952 BFGS: 62 15:51:21 -220.203536 1.0853 BFGS: 63 15:51:21 -220.312887 1.0755 BFGS: 64 15:51:21 -220.421404 1.0657 BFGS: 65 15:51:21 -220.529094 1.0560 BFGS: 66 15:51:21 -220.635961 1.0463 BFGS: 67 15:51:21 -220.742013 1.0366 BFGS: 68 15:51:22 -220.847256 1.0270 BFGS: 69 15:51:22 -220.951695 1.0175 BFGS: 70 15:51:22 -221.055337 1.0080 BFGS: 71 15:51:22 -221.158188 0.9986 BFGS: 72 15:51:22 -221.260253 0.9892 BFGS: 73 15:51:22 -221.361539 0.9798 BFGS: 74 15:51:22 -221.462052 0.9706 BFGS: 75 15:51:22 -221.561797 0.9613 BFGS: 76 15:51:22 -221.660779 0.9522 BFGS: 77 15:51:22 -221.759006 0.9431 BFGS: 78 15:51:23 -221.856482 0.9340 BFGS: 79 15:51:23 -221.953213 0.9250 BFGS: 80 15:51:23 -222.049205 0.9161 BFGS: 81 15:51:23 -222.144463 0.9073 BFGS: 82 15:51:23 -222.238994 0.8985 BFGS: 83 15:51:23 -222.332801 0.8897 BFGS: 84 15:51:23 -222.425892 0.8811 BFGS: 85 15:51:23 -222.518271 0.8725 BFGS: 86 15:51:23 -222.609944 0.8639 BFGS: 87 15:51:23 -222.700916 0.8555 BFGS: 88 15:51:23 -222.791193 0.8471 BFGS: 89 15:51:24 -222.880780 0.8388 BFGS: 90 15:51:24 -222.969682 0.8305 BFGS: 91 15:51:24 -223.057904 0.8223 BFGS: 92 15:51:24 -223.145453 0.8142 BFGS: 93 15:51:24 -223.232332 0.8062 BFGS: 94 15:51:24 -223.318548 0.7982 BFGS: 95 15:51:24 -223.404105 0.7903 BFGS: 96 15:51:24 -223.489008 0.7825 BFGS: 97 15:51:24 -223.573263 0.7748 BFGS: 98 15:51:24 -223.656875 0.7671 BFGS: 99 15:51:25 -223.739848 0.7595 BFGS: 100 15:51:25 -223.822188 0.7520 BFGS: 101 15:51:25 -223.903900 0.7446 BFGS: 102 15:51:25 -223.984988 0.7373 BFGS: 103 15:51:25 -224.065458 0.7300 BFGS: 104 15:51:25 -224.145315 0.7228 BFGS: 105 15:51:26 -224.224562 0.7156 BFGS: 106 15:51:26 -224.303206 0.7086 BFGS: 107 15:51:26 -224.381250 0.7016 BFGS: 108 15:51:26 -224.458701 0.6947 BFGS: 109 15:51:26 -224.535561 0.6879 BFGS: 110 15:51:26 -224.611837 0.6812 BFGS: 111 15:51:26 -224.687532 0.6745 BFGS: 112 15:51:26 -224.762652 0.6679 BFGS: 113 15:51:26 -224.837200 0.6614 BFGS: 114 15:51:26 -224.911182 0.6549 BFGS: 115 15:51:27 -224.984602 0.6486 BFGS: 116 15:51:27 -225.057465 0.6423 BFGS: 117 15:51:27 -225.129774 0.6361 BFGS: 118 15:51:27 -225.201535 0.6299 BFGS: 119 15:51:27 -225.272751 0.6239 BFGS: 120 15:51:27 -225.343428 0.6179 BFGS: 121 15:51:27 -225.413569 0.6119 BFGS: 122 15:51:27 -225.483178 0.6061 BFGS: 123 15:51:27 -225.552260 0.6003 BFGS: 124 15:51:27 -225.620820 0.5946 BFGS: 125 15:51:27 -225.688860 0.5889 BFGS: 126 15:51:27 -225.756386 0.5834 BFGS: 127 15:51:28 -225.823401 0.5779 BFGS: 128 15:51:28 -225.889910 0.5724 BFGS: 129 15:51:28 -225.955916 0.5670 BFGS: 130 15:51:28 -226.021424 0.5617 BFGS: 131 15:51:28 -226.086437 0.5565 BFGS: 132 15:51:28 -226.150959 0.5513 BFGS: 133 15:51:28 -226.214995 0.5462 BFGS: 134 15:51:29 -226.278547 0.5412 BFGS: 135 15:51:29 -226.341620 0.5362 BFGS: 136 15:51:29 -226.404218 0.5313 BFGS: 137 15:51:29 -226.466344 0.5264 BFGS: 138 15:51:29 -226.528002 0.5216 BFGS: 139 15:51:29 -226.589195 0.5168 BFGS: 140 15:51:29 -226.649928 0.5121 BFGS: 141 15:51:29 -226.710203 0.5075 BFGS: 142 15:51:30 -226.770025 0.5029 BFGS: 143 15:51:30 -226.829396 0.4984 BFGS: 144 15:51:30 -226.888321 0.4940 BFGS: 145 15:51:30 -226.946802 0.4895 BFGS: 146 15:51:30 -227.004843 0.4852 BFGS: 147 15:51:30 -227.062448 0.4809 BFGS: 148 15:51:30 -227.119620 0.4766 BFGS: 149 15:51:30 -227.176361 0.4724 BFGS: 150 15:51:30 -227.232676 0.4683 BFGS: 151 15:51:30 -227.288568 0.4642 BFGS: 152 15:51:30 -227.344040 0.4601 BFGS: 153 15:51:30 -227.399094 0.4561 BFGS: 154 15:51:30 -227.453735 0.4527 BFGS: 155 15:51:30 -227.507964 0.4493 BFGS: 156 15:51:31 -227.561786 0.4460 BFGS: 157 15:51:31 -227.615204 0.4428 BFGS: 158 15:51:31 -227.668220 0.4395 BFGS: 159 15:51:31 -227.720837 0.4362 BFGS: 160 15:51:31 -227.773059 0.4330 BFGS: 161 15:51:31 -227.824888 0.4298 BFGS: 162 15:51:31 -227.876327 0.4266 BFGS: 163 15:51:31 -227.927379 0.4234 BFGS: 164 15:51:31 -227.978047 0.4202 BFGS: 165 15:51:31 -228.028334 0.4171 BFGS: 166 15:51:31 -228.078242 0.4140 BFGS: 167 15:51:32 -228.127775 0.4109 BFGS: 168 15:51:32 -228.176934 0.4078 BFGS: 169 15:51:32 -228.225724 0.4047 BFGS: 170 15:51:32 -228.274146 0.4016 BFGS: 171 15:51:32 -228.322203 0.3986 BFGS: 172 15:51:32 -228.369898 0.3956 BFGS: 173 15:51:33 -228.417233 0.3926 BFGS: 174 15:51:33 -228.464212 0.3896 BFGS: 175 15:51:33 -228.510836 0.3866 BFGS: 176 15:51:33 -228.557109 0.3837 BFGS: 177 15:51:33 -228.603033 0.3808 BFGS: 178 15:51:33 -228.648613 0.3779 BFGS: 179 15:51:33 -228.693853 0.3750 BFGS: 180 15:51:33 -228.738760 0.3721 BFGS: 181 15:51:33 -228.783337 0.3694 BFGS: 182 15:51:33 -228.827591 0.3666 BFGS: 183 15:51:33 -228.871528 0.3639 BFGS: 184 15:51:33 -228.915154 0.3612 BFGS: 185 15:51:34 -228.958472 0.3586 BFGS: 186 15:51:34 -229.001488 0.3561 BFGS: 187 15:51:34 -229.044204 0.3536 BFGS: 188 15:51:34 -229.086622 0.3511 BFGS: 189 15:51:34 -229.128743 0.3487 BFGS: 190 15:51:34 -229.170563 0.3463 BFGS: 191 15:51:34 -229.212078 0.3440 BFGS: 192 15:51:34 -229.253278 0.3416 BFGS: 193 15:51:34 -229.294149 0.3391 BFGS: 194 15:51:34 -229.334674 0.3366 BFGS: 195 15:51:34 -229.374830 0.3339 BFGS: 196 15:51:34 -229.414587 0.3310 BFGS: 197 15:51:35 -229.454008 0.3282 BFGS: 198 15:51:35 -229.493103 0.3256 BFGS: 199 15:51:35 -229.531912 0.3230 BFGS: 200 15:51:35 -229.570423 0.3204 BFGS: 201 15:51:35 -229.608644 0.3179 BFGS: 202 15:51:35 -229.646575 0.3153 BFGS: 203 15:51:35 -229.684217 0.3128 BFGS: 204 15:51:35 -229.721573 0.3103 BFGS: 205 15:51:35 -229.758645 0.3078 BFGS: 206 15:51:35 -229.795435 0.3053 BFGS: 207 15:51:35 -229.831945 0.3028 BFGS: 208 15:51:36 -229.868176 0.3004 BFGS: 209 15:51:36 -229.904131 0.2980 BFGS: 210 15:51:36 -229.939812 0.2955 BFGS: 211 15:51:36 -229.975219 0.2932 BFGS: 212 15:51:36 -230.010356 0.2908 BFGS: 213 15:51:36 -230.045224 0.2884 BFGS: 214 15:51:36 -230.079824 0.2861 BFGS: 215 15:51:36 -230.114160 0.2838 BFGS: 216 15:51:36 -230.148232 0.2815 BFGS: 217 15:51:36 -230.182042 0.2792 BFGS: 218 15:51:36 -230.215592 0.2769 BFGS: 219 15:51:36 -230.248885 0.2747 BFGS: 220 15:51:36 -230.281921 0.2724 BFGS: 221 15:51:37 -230.314703 0.2702 BFGS: 222 15:51:37 -230.347232 0.2680 BFGS: 223 15:51:37 -230.379510 0.2658 BFGS: 224 15:51:37 -230.411538 0.2637 BFGS: 225 15:51:37 -230.443320 0.2615 BFGS: 226 15:51:37 -230.474855 0.2594 BFGS: 227 15:51:37 -230.506147 0.2573 BFGS: 228 15:51:37 -230.537196 0.2552 BFGS: 229 15:51:37 -230.568005 0.2531 BFGS: 230 15:51:37 -230.598575 0.2510 BFGS: 231 15:51:37 -230.628907 0.2489 BFGS: 232 15:51:37 -230.659004 0.2469 BFGS: 233 15:51:38 -230.688867 0.2449 BFGS: 234 15:51:38 -230.718497 0.2429 BFGS: 235 15:51:38 -230.747897 0.2409 BFGS: 236 15:51:38 -230.777068 0.2389 BFGS: 237 15:51:38 -230.806012 0.2369 BFGS: 238 15:51:38 -230.834729 0.2350 BFGS: 239 15:51:38 -230.863223 0.2330 BFGS: 240 15:51:38 -230.891494 0.2311 BFGS: 241 15:51:38 -230.919543 0.2292 BFGS: 242 15:51:38 -230.947374 0.2273 BFGS: 243 15:51:38 -230.974986 0.2254 BFGS: 244 15:51:38 -231.002382 0.2235 BFGS: 245 15:51:38 -231.029563 0.2217 BFGS: 246 15:51:39 -231.056531 0.2198 BFGS: 247 15:51:39 -231.083288 0.2180 BFGS: 248 15:51:39 -231.109834 0.2162 BFGS: 249 15:51:39 -231.136171 0.2144 BFGS: 250 15:51:39 -231.162301 0.2126 BFGS: 251 15:51:39 -231.188225 0.2108 BFGS: 252 15:51:39 -231.213945 0.2091 BFGS: 253 15:51:39 -231.239462 0.2073 BFGS: 254 15:51:39 -231.264778 0.2056 BFGS: 255 15:51:39 -231.289893 0.2039 BFGS: 256 15:51:39 -231.314811 0.2022 BFGS: 257 15:51:39 -231.339531 0.2005 BFGS: 258 15:51:39 -231.364057 0.1988 BFGS: 259 15:51:39 -231.388403 0.1975 BFGS: 260 15:51:39 -231.412611 0.1967 BFGS: 261 15:51:39 -231.436754 0.1967 BFGS: 262 15:51:40 -231.460933 0.1980 BFGS: 263 15:51:40 -231.485302 0.2006 BFGS: 264 15:51:40 -231.510039 0.2047 BFGS: 265 15:51:40 -231.535367 0.2107 BFGS: 266 15:51:40 -231.561554 0.2189 BFGS: 267 15:51:40 -231.588925 0.2295 BFGS: 268 15:51:40 -231.617884 0.2428 BFGS: 269 15:51:40 -231.648928 0.2592 BFGS: 270 15:51:40 -231.682683 0.2788 BFGS: 271 15:51:40 -231.719921 0.3018 BFGS: 272 15:51:40 -231.761561 0.3278 BFGS: 273 15:51:40 -231.808570 0.3554 BFGS: 274 15:51:40 -231.861641 0.3812 BFGS: 275 15:51:40 -231.920395 0.3985 BFGS: 276 15:51:40 -231.982136 0.3944 BFGS: 277 15:51:40 -232.041576 0.3499 BFGS: 278 15:51:41 -232.090675 0.2519 BFGS: 279 15:51:41 -232.121542 0.2744 BFGS: 280 15:51:41 -232.178975 0.8008 BFGS: 281 15:51:41 -232.244857 3.2939 BFGS: 282 15:51:41 -232.320926 1.5195 BFGS: 283 15:51:41 -232.478581 0.7710 BFGS: 284 15:51:41 -232.462798 1.6494 BFGS: 285 15:51:41 -232.503887 0.3082 BFGS: 286 15:51:42 -232.509386 0.1956 BFGS: 287 15:51:42 -232.506982 0.7933 BFGS: 288 15:51:42 -232.513453 0.1306 BFGS: 289 15:51:43 -232.514768 0.1328 BFGS: 290 15:51:43 -232.515713 0.1939 BFGS: 291 15:51:43 -232.519036 0.4019 BFGS: 292 15:51:43 -232.526949 0.6677 BFGS: 293 15:51:44 -232.535029 0.8116 BFGS: 294 15:51:44 -232.543583 0.9009 BFGS: 295 15:51:44 -232.552541 0.9605 BFGS: 296 15:51:44 -232.561808 1.0018 BFGS: 297 15:51:44 -232.571307 1.0308 BFGS: 298 15:51:45 -232.580974 1.0507 BFGS: 299 15:51:45 -232.590760 1.0638 BFGS: 300 15:51:45 -232.600622 1.0714 BFGS: 301 15:51:45 -232.610523 1.0746 BFGS: 302 15:51:45 -232.620433 1.0741 BFGS: 303 15:51:46 -232.630322 1.0706 BFGS: 304 15:51:46 -232.640168 1.0645 BFGS: 305 15:51:46 -232.649947 1.0562 BFGS: 306 15:51:46 -232.659641 1.0461 BFGS: 307 15:51:46 -232.669234 1.0344 BFGS: 308 15:51:46 -232.678711 1.0213 BFGS: 309 15:51:47 -232.688060 1.0071 BFGS: 310 15:51:47 -232.697269 0.9920 BFGS: 311 15:51:47 -232.706331 0.9762 BFGS: 312 15:51:47 -232.715238 0.9617 BFGS: 313 15:51:47 -232.723985 0.9464 BFGS: 314 15:51:48 -232.732565 0.9302 BFGS: 315 15:51:48 -232.740976 0.9135 BFGS: 316 15:51:48 -232.749215 0.8963 BFGS: 317 15:51:48 -232.757281 0.8786 BFGS: 318 15:51:48 -232.765171 0.8607 BFGS: 319 15:51:48 -232.772885 0.8425 BFGS: 320 15:51:48 -232.780423 0.8241 BFGS: 321 15:51:48 -232.787786 0.8056 BFGS: 322 15:51:48 -232.794973 0.7870 BFGS: 323 15:51:48 -232.801988 0.7683 BFGS: 324 15:51:49 -232.808829 0.7496 BFGS: 325 15:51:49 -232.815500 0.7310 BFGS: 326 15:51:49 -232.822002 0.7123 BFGS: 327 15:51:49 -232.828337 0.6937 BFGS: 328 15:51:49 -232.834506 0.6752 BFGS: 329 15:51:49 -232.840513 0.6567 BFGS: 330 15:51:49 -232.846359 0.6383 BFGS: 331 15:51:49 -232.852047 0.6200 BFGS: 332 15:51:49 -232.857579 0.6018 BFGS: 333 15:51:49 -232.862958 0.5837 BFGS: 334 15:51:50 -232.868186 0.5657 BFGS: 335 15:51:50 -232.873266 0.5478 BFGS: 336 15:51:50 -232.878200 0.5301 BFGS: 337 15:51:50 -232.882992 0.5124 BFGS: 338 15:51:50 -232.887643 0.4948 BFGS: 339 15:51:50 -232.892158 0.4774 BFGS: 340 15:51:50 -232.896537 0.4601 BFGS: 341 15:51:50 -232.900785 0.4433 BFGS: 342 15:51:50 -232.904904 0.4274 BFGS: 343 15:51:50 -232.908898 0.4117 BFGS: 344 15:51:50 -232.912838 0.3958 BFGS: 345 15:51:50 -232.917035 0.3808 BFGS: 346 15:51:51 -232.922436 0.3571 BFGS: 347 15:51:51 -232.930101 0.3202 BFGS: 348 15:51:51 -232.941188 0.2715 BFGS: 349 15:51:51 -232.957194 0.2156 BFGS: 350 15:51:51 -232.980200 0.2441 BFGS: 351 15:51:51 -233.013042 0.2913 BFGS: 352 15:51:51 -233.058935 0.3429 BFGS: 353 15:51:51 -233.119031 0.3802 BFGS: 354 15:51:51 -233.183038 0.3592 BFGS: 355 15:51:51 -233.229398 0.2153 BFGS: 356 15:51:52 -233.233820 0.1290 BFGS: 357 15:51:52 -233.235498 0.1278 BFGS: 358 15:51:52 -233.214363 0.3050 BFGS: 359 15:51:52 -233.240597 0.0958 BFGS: 360 15:51:52 -233.242702 0.1096 BFGS: 361 15:51:52 -233.255336 0.2952 BFGS: 362 15:51:52 -233.266962 0.4605 BFGS: 363 15:51:52 -233.278236 0.5895 BFGS: 364 15:51:53 -233.289309 0.6921 BFGS: 365 15:51:53 -233.300231 0.7745 BFGS: 366 15:51:53 -233.311024 0.8411 BFGS: 367 15:51:53 -233.321696 0.8951 BFGS: 368 15:51:53 -233.332250 0.9390 BFGS: 369 15:51:53 -233.342691 0.9745 BFGS: 370 15:51:53 -233.353021 1.0034 BFGS: 371 15:51:53 -233.363244 1.0267 BFGS: 372 15:51:53 -233.373366 1.0455 BFGS: 373 15:51:53 -233.383392 1.0606 BFGS: 374 15:51:53 -233.393329 1.0726 BFGS: 375 15:51:53 -233.403183 1.0820 BFGS: 376 15:51:53 -233.412962 1.0891 BFGS: 377 15:51:54 -233.422673 1.0945 BFGS: 378 15:51:54 -233.432321 1.0982 BFGS: 379 15:51:54 -233.441913 1.1005 BFGS: 380 15:51:54 -233.451456 1.1017 BFGS: 381 15:51:54 -233.460954 1.1018 BFGS: 382 15:51:54 -233.470415 1.1010 BFGS: 383 15:51:54 -233.479843 1.0994 BFGS: 384 15:51:54 -233.489243 1.0970 BFGS: 385 15:51:54 -233.498621 1.0940 BFGS: 386 15:51:54 -233.507984 1.0904 BFGS: 387 15:51:54 -233.517330 1.0862 BFGS: 388 15:51:54 -233.526671 1.0810 BFGS: 389 15:51:54 -233.536019 1.0744 BFGS: 390 15:51:55 -233.545382 1.0663 BFGS: 391 15:51:55 -233.554767 1.0564 BFGS: 392 15:51:55 -233.564179 1.0446 BFGS: 393 15:51:55 -233.573620 1.0309 BFGS: 394 15:51:55 -233.583087 1.0151 BFGS: 395 15:51:55 -233.592572 0.9975 BFGS: 396 15:51:56 -233.602062 0.9780 BFGS: 397 15:51:56 -233.611535 0.9571 BFGS: 398 15:51:56 -233.620958 0.9349 BFGS: 399 15:51:56 -233.630277 0.9120 BFGS: 400 15:51:56 -233.639925 0.8861 BFGS: 401 15:51:56 -233.650123 0.8489 BFGS: 402 15:51:56 -233.661052 0.7913 BFGS: 403 15:51:57 -233.672693 0.7029 BFGS: 404 15:51:57 -233.685581 0.5798 BFGS: 405 15:51:57 -233.700156 0.4816 BFGS: 406 15:51:57 -233.717563 0.3949 BFGS: 407 15:51:57 -233.739218 0.3147 BFGS: 408 15:51:57 -233.766809 0.2395 BFGS: 409 15:51:57 -233.803966 0.2695 BFGS: 410 15:51:57 -233.858404 0.3499 BFGS: 411 15:51:57 -233.937732 0.4349 BFGS: 412 15:51:57 -234.035848 0.5351 BFGS: 413 15:51:57 -234.119555 0.4940 BFGS: 414 15:51:57 -234.153125 0.7760 BFGS: 415 15:51:57 -234.173547 0.5142 BFGS: 416 15:51:57 -234.216223 0.2275 BFGS: 417 15:51:57 -234.237977 0.4867 BFGS: 418 15:51:58 -234.239016 0.4342 BFGS: 419 15:51:58 -234.239561 0.2893 BFGS: 420 15:51:58 -234.240000 0.0022 BFGS: 421 15:51:58 -234.240000 0.0007 BFGS: 422 15:51:58 -234.240000 0.0000 BFGS: 423 15:51:58 -234.240000 0.0000 BFGS: 424 15:51:58 -234.240000 0.0000 Minimization converged after 424 steps. Maximum force component: 2.5414159665615448e-09 eV/Angstrom Maximum stress component: 7.815184045686672e-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 = [[0.00000000e+00 0.00000000e+00 2.83402160e-02] [1.00000000e+00 0.00000000e+00 4.71659784e-01] [6.66666667e-01 3.33333333e-01 3.61673549e-01] [6.66666667e-01 3.33333333e-01 8.04993117e-01] [3.33333333e-01 6.66666667e-01 6.95006883e-01] [3.33333333e-01 6.66666667e-01 1.38326451e-01] [0.00000000e+00 1.01119085e-16 9.71659784e-01] [3.88342398e-17 1.01119085e-16 5.28340216e-01] [6.66666667e-01 3.33333333e-01 3.04993117e-01] [6.66666667e-01 3.33333333e-01 8.61673549e-01] [3.33333333e-01 6.66666667e-01 6.38326451e-01] [3.33333333e-01 6.66666667e-01 1.95006883e-01] [9.66130957e-01 7.50745331e-01 2.69991321e-01] [2.49254669e-01 2.15385626e-01 2.69991321e-01] [7.84614374e-01 3.38690429e-02 2.69991321e-01] [7.50745331e-01 9.66130957e-01 2.30008679e-01] [2.15385626e-01 2.49254669e-01 2.30008679e-01] [3.38690429e-02 7.84614374e-01 2.30008679e-01] [6.32797624e-01 8.40786644e-02 6.03324655e-01] [9.15921336e-01 5.48718959e-01 6.03324655e-01] [4.51281041e-01 3.67202376e-01 6.03324655e-01] [4.17411998e-01 2.99464290e-01 5.63342012e-01] [8.82052293e-01 5.82588002e-01 5.63342012e-01] [7.00535710e-01 1.17947707e-01 5.63342012e-01] [2.99464290e-01 4.17411998e-01 9.36657988e-01] [5.82588002e-01 8.82052293e-01 9.36657988e-01] [1.17947707e-01 7.00535710e-01 9.36657988e-01] [8.40786644e-02 6.32797624e-01 8.96675345e-01] [5.48718959e-01 9.15921336e-01 8.96675345e-01] [3.67202376e-01 4.51281041e-01 8.96675345e-01] [3.38690429e-02 2.49254669e-01 7.30008679e-01] [7.50745331e-01 7.84614374e-01 7.30008679e-01] [2.15385626e-01 9.66130957e-01 7.30008679e-01] [2.49254669e-01 3.38690429e-02 7.69991321e-01] [7.84614374e-01 7.50745331e-01 7.69991321e-01] [9.66130957e-01 2.15385626e-01 7.69991321e-01] [7.00535710e-01 5.82588002e-01 6.33420120e-02] [4.17411998e-01 1.17947707e-01 6.33420120e-02] [8.82052293e-01 2.99464290e-01 6.33420120e-02] [9.15921336e-01 3.67202376e-01 1.03324655e-01] [4.51281041e-01 8.40786644e-02 1.03324655e-01] [6.32797624e-01 5.48718959e-01 1.03324655e-01] [3.67202376e-01 9.15921336e-01 3.96675345e-01] [8.40786644e-02 4.51281041e-01 3.96675345e-01] [5.48718959e-01 6.32797624e-01 3.96675345e-01] [5.82588002e-01 7.00535710e-01 4.36657988e-01] [1.17947707e-01 4.17411998e-01 4.36657988e-01] [2.99464290e-01 8.82052293e-01 4.36657988e-01]] cellpar = Cell([[13.290942086971345, -2.1470962274091015e-17, 1.3910172966523646e-31], [-6.6454710434856725, 11.510293487544942, 1.866061045823018e-31], [1.8615092106386137e-31, 1.1048362400866103e-30, 19.407050104467945]]) forces = [[ 3.70914428e-41 1.52022528e-40 2.54141597e-09] [-2.43770651e-41 -1.44681878e-40 -2.54141597e-09] [-3.49566976e-41 2.18088372e-40 2.54141597e-09] [-7.42456143e-42 -1.74044476e-40 -2.54141597e-09] [-9.52794219e-42 2.03407073e-40 2.54141597e-09] [-2.64961280e-41 -1.15319281e-40 -2.54141597e-09] [-3.70914428e-41 -1.52022528e-40 -2.54141597e-09] [ 2.43770651e-41 1.44681878e-40 2.54141597e-09] [ 3.49566976e-41 -2.18088372e-40 -2.54141597e-09] [ 7.42456143e-42 1.74044476e-40 2.54141597e-09] [ 9.52794219e-42 -2.03407073e-40 -2.54141597e-09] [ 2.64961280e-41 1.15319281e-40 2.54141597e-09] [-4.00582275e-10 -2.31276284e-10 4.60333352e-10] [ 4.00582275e-10 -2.31276284e-10 4.60333352e-10] [-7.91560075e-26 4.62552569e-10 4.60333352e-10] [ 7.91560075e-26 -4.62552569e-10 -4.60333352e-10] [-4.00582275e-10 2.31276284e-10 -4.60333352e-10] [ 4.00582275e-10 2.31276284e-10 -4.60333352e-10] [-4.00582275e-10 -2.31276284e-10 4.60333352e-10] [ 4.00582275e-10 -2.31276284e-10 4.60333352e-10] [ 2.42415691e-26 4.62552569e-10 4.60333352e-10] [-2.42415691e-26 -4.62552569e-10 -4.60333352e-10] [-4.00582275e-10 2.31276284e-10 -4.60333352e-10] [ 4.00582275e-10 2.31276284e-10 -4.60333352e-10] [-4.00582275e-10 -2.31276284e-10 4.60333352e-10] [ 4.00582275e-10 -2.31276284e-10 4.60333352e-10] [-3.62106574e-26 4.62552569e-10 4.60333352e-10] [ 3.62106574e-26 -4.62552569e-10 -4.60333352e-10] [-4.00582275e-10 2.31276284e-10 -4.60333352e-10] [ 4.00582275e-10 2.31276284e-10 -4.60333352e-10] [ 4.00582275e-10 2.31276284e-10 -4.60333352e-10] [-4.00582275e-10 2.31276284e-10 -4.60333352e-10] [-2.42415691e-26 -4.62552569e-10 -4.60333352e-10] [ 2.42415691e-26 4.62552569e-10 4.60333352e-10] [ 4.00582275e-10 -2.31276284e-10 4.60333352e-10] [-4.00582275e-10 -2.31276284e-10 4.60333352e-10] [ 4.00582275e-10 2.31276284e-10 -4.60333352e-10] [-4.00582275e-10 2.31276284e-10 -4.60333352e-10] [ 7.91560075e-26 -4.62552569e-10 -4.60333352e-10] [-7.91560075e-26 4.62552569e-10 4.60333352e-10] [ 4.00582275e-10 -2.31276284e-10 4.60333352e-10] [-4.00582275e-10 -2.31276284e-10 4.60333352e-10] [ 4.00582275e-10 2.31276284e-10 -4.60333352e-10] [-4.00582275e-10 2.31276284e-10 -4.60333352e-10] [-6.73469262e-27 -4.62552569e-10 -4.60333352e-10] [ 6.73469262e-27 4.62552569e-10 4.60333352e-10] [ 4.00582275e-10 -2.31276284e-10 4.60333352e-10] [-4.00582275e-10 -2.31276284e-10 4.60333352e-10]] stress = [-1.09325440e-12 -1.09325440e-12 -7.81518405e-12 1.25563085e-32 -1.66100711e-43 -9.00203789e-29] energy per atom = -4.880000000000019 =============================================== ==== 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 15:52:03 -205.001354 4.5011 BFGS: 1 15:52:03 -174.463096 38.5722 BFGS: 2 15:52:03 -205.892741 2.2092 BFGS: 3 15:52:03 -205.989759 2.5258 BFGS: 4 15:52:03 -206.293648 2.5444 BFGS: 5 15:52:03 -206.491416 2.5413 BFGS: 6 15:52:03 -206.678944 2.5331 BFGS: 7 15:52:03 -206.867418 2.5203 BFGS: 8 15:52:03 -207.057038 2.5056 BFGS: 9 15:52:03 -207.247502 2.4899 BFGS: 10 15:52:04 -207.438471 2.4742 BFGS: 11 15:52:04 -207.629698 2.4614 BFGS: 12 15:52:04 -207.821208 2.4594 BFGS: 13 15:52:04 -208.014159 2.4925 BFGS: 14 15:52:04 -208.203355 2.4464 BFGS: 15 15:52:04 -208.391668 2.3968 BFGS: 16 15:52:04 -208.579956 2.3690 BFGS: 17 15:52:04 -208.767549 2.3468 BFGS: 18 15:52:05 -208.954390 2.3267 BFGS: 19 15:52:05 -209.140399 2.3070 BFGS: 20 15:52:05 -209.325503 2.2873 BFGS: 21 15:52:05 -209.509633 2.2676 BFGS: 22 15:52:06 -209.692733 2.2478 BFGS: 23 15:52:06 -209.874761 2.2280 BFGS: 24 15:52:06 -210.055684 2.2082 BFGS: 25 15:52:06 -210.235476 2.1884 BFGS: 26 15:52:06 -210.414119 2.1686 BFGS: 27 15:52:06 -210.591601 2.1489 BFGS: 28 15:52:06 -210.767912 2.1292 BFGS: 29 15:52:06 -210.943048 2.1095 BFGS: 30 15:52:07 -211.117006 2.0899 BFGS: 31 15:52:07 -211.289787 2.0703 BFGS: 32 15:52:07 -211.461392 2.0508 BFGS: 33 15:52:07 -211.631825 2.0313 BFGS: 34 15:52:08 -211.801090 2.0135 BFGS: 35 15:52:08 -211.969192 1.9980 BFGS: 36 15:52:08 -212.136136 1.9824 BFGS: 37 15:52:08 -212.301929 1.9669 BFGS: 38 15:52:08 -212.466577 1.9513 BFGS: 39 15:52:09 -212.630088 1.9358 BFGS: 40 15:52:09 -212.792467 1.9204 BFGS: 41 15:52:09 -212.953723 1.9049 BFGS: 42 15:52:09 -213.113862 1.8896 BFGS: 43 15:52:09 -213.272891 1.8743 BFGS: 44 15:52:09 -213.430818 1.8591 BFGS: 45 15:52:10 -213.587650 1.8440 BFGS: 46 15:52:10 -213.743395 1.8289 BFGS: 47 15:52:10 -213.898058 1.8140 BFGS: 48 15:52:10 -214.051648 1.7991 BFGS: 49 15:52:10 -214.204171 1.7843 BFGS: 50 15:52:10 -214.355634 1.7696 BFGS: 51 15:52:10 -214.506045 1.7550 BFGS: 52 15:52:10 -214.655409 1.7405 BFGS: 53 15:52:11 -214.803735 1.7261 BFGS: 54 15:52:11 -214.951028 1.7118 BFGS: 55 15:52:11 -215.097295 1.6975 BFGS: 56 15:52:11 -215.242543 1.6834 BFGS: 57 15:52:11 -215.386778 1.6694 BFGS: 58 15:52:11 -215.530006 1.6555 BFGS: 59 15:52:12 -215.672235 1.6417 BFGS: 60 15:52:12 -215.813470 1.6280 BFGS: 61 15:52:12 -215.953718 1.6145 BFGS: 62 15:52:12 -216.092985 1.6010 BFGS: 63 15:52:12 -216.231276 1.5876 BFGS: 64 15:52:12 -216.368599 1.5744 BFGS: 65 15:52:12 -216.504960 1.5612 BFGS: 66 15:52:13 -216.640363 1.5482 BFGS: 67 15:52:13 -216.774816 1.5353 BFGS: 68 15:52:13 -216.908324 1.5225 BFGS: 69 15:52:13 -217.040894 1.5098 BFGS: 70 15:52:13 -217.172530 1.4973 BFGS: 71 15:52:13 -217.303239 1.4848 BFGS: 72 15:52:13 -217.433027 1.4725 BFGS: 73 15:52:14 -217.561899 1.4603 BFGS: 74 15:52:14 -217.689861 1.4482 BFGS: 75 15:52:14 -217.816919 1.4362 BFGS: 76 15:52:14 -217.943078 1.4244 BFGS: 77 15:52:15 -218.068344 1.4126 BFGS: 78 15:52:15 -218.192723 1.4010 BFGS: 79 15:52:15 -218.316219 1.3895 BFGS: 80 15:52:15 -218.438839 1.3781 BFGS: 81 15:52:15 -218.560589 1.3668 BFGS: 82 15:52:15 -218.681472 1.3557 BFGS: 83 15:52:16 -218.801496 1.3447 BFGS: 84 15:52:16 -218.920665 1.3337 BFGS: 85 15:52:16 -219.038985 1.3230 BFGS: 86 15:52:16 -219.156460 1.3123 BFGS: 87 15:52:17 -219.273097 1.3017 BFGS: 88 15:52:17 -219.388900 1.2913 BFGS: 89 15:52:17 -219.503875 1.2809 BFGS: 90 15:52:17 -219.618028 1.2707 BFGS: 91 15:52:17 -219.731362 1.2606 BFGS: 92 15:52:17 -219.843884 1.2506 BFGS: 93 15:52:18 -219.955598 1.2408 BFGS: 94 15:52:18 -220.066510 1.2310 BFGS: 95 15:52:18 -220.176625 1.2213 BFGS: 96 15:52:18 -220.285947 1.2118 BFGS: 97 15:52:18 -220.394483 1.2024 BFGS: 98 15:52:19 -220.502236 1.1930 BFGS: 99 15:52:19 -220.609212 1.1838 BFGS: 100 15:52:19 -220.715416 1.1747 BFGS: 101 15:52:19 -220.820853 1.1657 BFGS: 102 15:52:19 -220.925527 1.1568 BFGS: 103 15:52:19 -221.029445 1.1480 BFGS: 104 15:52:20 -221.132609 1.1393 BFGS: 105 15:52:20 -221.235026 1.1307 BFGS: 106 15:52:20 -221.336700 1.1222 BFGS: 107 15:52:20 -221.437636 1.1138 BFGS: 108 15:52:20 -221.537839 1.1055 BFGS: 109 15:52:20 -221.637313 1.0973 BFGS: 110 15:52:20 -221.736063 1.0892 BFGS: 111 15:52:21 -221.834094 1.0811 BFGS: 112 15:52:21 -221.931411 1.0732 BFGS: 113 15:52:21 -222.028018 1.0653 BFGS: 114 15:52:21 -222.123920 1.0576 BFGS: 115 15:52:21 -222.219121 1.0499 BFGS: 116 15:52:21 -222.313626 1.0423 BFGS: 117 15:52:21 -222.407440 1.0348 BFGS: 118 15:52:21 -222.500567 1.0274 BFGS: 119 15:52:21 -222.593011 1.0201 BFGS: 120 15:52:21 -222.684777 1.0128 BFGS: 121 15:52:22 -222.775870 1.0056 BFGS: 122 15:52:22 -222.866294 0.9985 BFGS: 123 15:52:22 -222.956053 0.9915 BFGS: 124 15:52:22 -223.045152 0.9845 BFGS: 125 15:52:22 -223.133595 0.9776 BFGS: 126 15:52:22 -223.221387 0.9708 BFGS: 127 15:52:23 -223.308531 0.9641 BFGS: 128 15:52:23 -223.395032 0.9574 BFGS: 129 15:52:23 -223.480894 0.9508 BFGS: 130 15:52:23 -223.566122 0.9443 BFGS: 131 15:52:24 -223.650720 0.9378 BFGS: 132 15:52:24 -223.734691 0.9314 BFGS: 133 15:52:24 -223.818041 0.9251 BFGS: 134 15:52:24 -223.900772 0.9188 BFGS: 135 15:52:24 -223.982891 0.9125 BFGS: 136 15:52:25 -224.064399 0.9064 BFGS: 137 15:52:25 -224.145302 0.9003 BFGS: 138 15:52:25 -224.225604 0.8942 BFGS: 139 15:52:25 -224.305308 0.8882 BFGS: 140 15:52:25 -224.384419 0.8823 BFGS: 141 15:52:25 -224.462940 0.8764 BFGS: 142 15:52:25 -224.540876 0.8705 BFGS: 143 15:52:26 -224.618231 0.8648 BFGS: 144 15:52:26 -224.695008 0.8590 BFGS: 145 15:52:26 -224.771211 0.8533 BFGS: 146 15:52:26 -224.846844 0.8477 BFGS: 147 15:52:26 -224.921912 0.8421 BFGS: 148 15:52:26 -224.996417 0.8366 BFGS: 149 15:52:26 -225.070364 0.8311 BFGS: 150 15:52:26 -225.143756 0.8256 BFGS: 151 15:52:26 -225.216598 0.8202 BFGS: 152 15:52:27 -225.288892 0.8148 BFGS: 153 15:52:27 -225.360644 0.8095 BFGS: 154 15:52:27 -225.431855 0.8042 BFGS: 155 15:52:27 -225.502531 0.7990 BFGS: 156 15:52:27 -225.572674 0.7938 BFGS: 157 15:52:27 -225.642289 0.7886 BFGS: 158 15:52:27 -225.711379 0.7835 BFGS: 159 15:52:27 -225.779947 0.7784 BFGS: 160 15:52:27 -225.847997 0.7733 BFGS: 161 15:52:27 -225.915533 0.7683 BFGS: 162 15:52:28 -225.982559 0.7634 BFGS: 163 15:52:28 -226.049077 0.7584 BFGS: 164 15:52:28 -226.115091 0.7535 BFGS: 165 15:52:28 -226.180605 0.7486 BFGS: 166 15:52:28 -226.245622 0.7438 BFGS: 167 15:52:28 -226.310146 0.7390 BFGS: 168 15:52:28 -226.374179 0.7342 BFGS: 169 15:52:28 -226.437726 0.7294 BFGS: 170 15:52:28 -226.500790 0.7247 BFGS: 171 15:52:28 -226.563374 0.7200 BFGS: 172 15:52:28 -226.625482 0.7154 BFGS: 173 15:52:28 -226.687116 0.7107 BFGS: 174 15:52:28 -226.748280 0.7061 BFGS: 175 15:52:29 -226.808978 0.7016 BFGS: 176 15:52:29 -226.869212 0.6970 BFGS: 177 15:52:29 -226.928986 0.6925 BFGS: 178 15:52:29 -226.988304 0.6880 BFGS: 179 15:52:29 -227.047167 0.6836 BFGS: 180 15:52:29 -227.105580 0.6791 BFGS: 181 15:52:29 -227.163545 0.6747 BFGS: 182 15:52:30 -227.221067 0.6703 BFGS: 183 15:52:30 -227.278147 0.6660 BFGS: 184 15:52:30 -227.334789 0.6616 BFGS: 185 15:52:30 -227.390996 0.6573 BFGS: 186 15:52:30 -227.446771 0.6531 BFGS: 187 15:52:30 -227.502118 0.6488 BFGS: 188 15:52:30 -227.557038 0.6446 BFGS: 189 15:52:31 -227.611536 0.6404 BFGS: 190 15:52:31 -227.665615 0.6362 BFGS: 191 15:52:31 -227.719276 0.6320 BFGS: 192 15:52:31 -227.772524 0.6279 BFGS: 193 15:52:31 -227.825360 0.6237 BFGS: 194 15:52:31 -227.877789 0.6196 BFGS: 195 15:52:31 -227.929813 0.6156 BFGS: 196 15:52:31 -227.981434 0.6115 BFGS: 197 15:52:32 -228.032656 0.6075 BFGS: 198 15:52:32 -228.083482 0.6035 BFGS: 199 15:52:32 -228.133915 0.5995 BFGS: 200 15:52:32 -228.183956 0.5955 BFGS: 201 15:52:32 -228.233611 0.5915 BFGS: 202 15:52:32 -228.282881 0.5876 BFGS: 203 15:52:32 -228.331769 0.5837 BFGS: 204 15:52:32 -228.380279 0.5798 BFGS: 205 15:52:32 -228.428414 0.5760 BFGS: 206 15:52:32 -228.476176 0.5721 BFGS: 207 15:52:33 -228.523569 0.5683 BFGS: 208 15:52:33 -228.570596 0.5645 BFGS: 209 15:52:33 -228.617258 0.5608 BFGS: 210 15:52:33 -228.663560 0.5570 BFGS: 211 15:52:33 -228.709504 0.5533 BFGS: 212 15:52:33 -228.755091 0.5496 BFGS: 213 15:52:33 -228.800324 0.5459 BFGS: 214 15:52:33 -228.845205 0.5422 BFGS: 215 15:52:33 -228.889736 0.5386 BFGS: 216 15:52:33 -228.933916 0.5349 BFGS: 217 15:52:34 -228.977747 0.5312 BFGS: 218 15:52:34 -229.021229 0.5275 BFGS: 219 15:52:34 -229.064366 0.5237 BFGS: 220 15:52:34 -229.107162 0.5200 BFGS: 221 15:52:34 -229.149622 0.5163 BFGS: 222 15:52:34 -229.191749 0.5127 BFGS: 223 15:52:34 -229.233544 0.5091 BFGS: 224 15:52:34 -229.275011 0.5056 BFGS: 225 15:52:34 -229.316152 0.5021 BFGS: 226 15:52:34 -229.356970 0.4986 BFGS: 227 15:52:34 -229.397466 0.4951 BFGS: 228 15:52:34 -229.437644 0.4916 BFGS: 229 15:52:34 -229.477505 0.4882 BFGS: 230 15:52:34 -229.517053 0.4847 BFGS: 231 15:52:35 -229.556289 0.4813 BFGS: 232 15:52:35 -229.595216 0.4779 BFGS: 233 15:52:35 -229.633835 0.4745 BFGS: 234 15:52:35 -229.672150 0.4711 BFGS: 235 15:52:35 -229.710162 0.4678 BFGS: 236 15:52:35 -229.747874 0.4644 BFGS: 237 15:52:35 -229.785288 0.4611 BFGS: 238 15:52:35 -229.822406 0.4578 BFGS: 239 15:52:35 -229.859230 0.4545 BFGS: 240 15:52:35 -229.895763 0.4512 BFGS: 241 15:52:35 -229.932007 0.4479 BFGS: 242 15:52:35 -229.967963 0.4447 BFGS: 243 15:52:35 -230.003635 0.4414 BFGS: 244 15:52:36 -230.039023 0.4382 BFGS: 245 15:52:36 -230.074131 0.4350 BFGS: 246 15:52:36 -230.108960 0.4318 BFGS: 247 15:52:36 -230.143512 0.4286 BFGS: 248 15:52:36 -230.177789 0.4254 BFGS: 249 15:52:36 -230.211794 0.4222 BFGS: 250 15:52:36 -230.245529 0.4190 BFGS: 251 15:52:36 -230.278995 0.4159 BFGS: 252 15:52:37 -230.312195 0.4127 BFGS: 253 15:52:37 -230.345130 0.4096 BFGS: 254 15:52:37 -230.377803 0.4065 BFGS: 255 15:52:37 -230.410215 0.4034 BFGS: 256 15:52:37 -230.442368 0.4003 BFGS: 257 15:52:37 -230.474265 0.3972 BFGS: 258 15:52:38 -230.505907 0.3942 BFGS: 259 15:52:38 -230.537297 0.3911 BFGS: 260 15:52:38 -230.568435 0.3881 BFGS: 261 15:52:38 -230.599324 0.3850 BFGS: 262 15:52:38 -230.629967 0.3820 BFGS: 263 15:52:38 -230.660364 0.3790 BFGS: 264 15:52:38 -230.690517 0.3760 BFGS: 265 15:52:38 -230.720429 0.3730 BFGS: 266 15:52:38 -230.750102 0.3700 BFGS: 267 15:52:38 -230.779536 0.3670 BFGS: 268 15:52:39 -230.808734 0.3640 BFGS: 269 15:52:39 -230.837698 0.3611 BFGS: 270 15:52:39 -230.866429 0.3581 BFGS: 271 15:52:39 -230.894930 0.3552 BFGS: 272 15:52:39 -230.923201 0.3523 BFGS: 273 15:52:39 -230.951245 0.3494 BFGS: 274 15:52:39 -230.979063 0.3465 BFGS: 275 15:52:39 -231.006658 0.3436 BFGS: 276 15:52:40 -231.034030 0.3407 BFGS: 277 15:52:40 -231.061182 0.3378 BFGS: 278 15:52:40 -231.088115 0.3349 BFGS: 279 15:52:40 -231.114831 0.3320 BFGS: 280 15:52:40 -231.141331 0.3292 BFGS: 281 15:52:40 -231.167617 0.3263 BFGS: 282 15:52:40 -231.193691 0.3235 BFGS: 283 15:52:40 -231.219555 0.3207 BFGS: 284 15:52:40 -231.245210 0.3178 BFGS: 285 15:52:40 -231.270657 0.3150 BFGS: 286 15:52:40 -231.295898 0.3122 BFGS: 287 15:52:40 -231.320938 0.3093 BFGS: 288 15:52:40 -231.345799 0.3062 BFGS: 289 15:52:40 -231.370535 0.3029 BFGS: 290 15:52:41 -231.395234 0.2997 BFGS: 291 15:52:41 -231.420041 0.2974 BFGS: 292 15:52:41 -231.445208 0.2953 BFGS: 293 15:52:41 -231.471011 0.2942 BFGS: 294 15:52:41 -231.497746 0.2934 BFGS: 295 15:52:41 -231.525691 0.2925 BFGS: 296 15:52:41 -231.555194 0.2904 BFGS: 297 15:52:41 -231.586734 0.2872 BFGS: 298 15:52:41 -231.620997 0.2836 BFGS: 299 15:52:41 -231.658867 0.2813 BFGS: 300 15:52:41 -231.701413 0.2990 BFGS: 301 15:52:41 -231.749751 0.3239 BFGS: 302 15:52:41 -231.804621 0.3472 BFGS: 303 15:52:42 -231.865345 0.3612 BFGS: 304 15:52:42 -231.928071 0.3529 BFGS: 305 15:52:42 -231.985450 0.3699 BFGS: 306 15:52:42 -232.030297 0.4395 BFGS: 307 15:52:42 -232.063526 0.5610 BFGS: 308 15:52:42 -232.107204 0.8131 BFGS: 309 15:52:42 -232.166449 1.1365 BFGS: 310 15:52:42 -232.237505 1.3965 BFGS: 311 15:52:42 -232.311448 1.5000 BFGS: 312 15:52:42 -232.381826 1.4333 BFGS: 313 15:52:42 -232.450537 1.1759 BFGS: 314 15:52:42 -232.516611 0.6490 BFGS: 315 15:52:42 -232.534506 1.1332 BFGS: 316 15:52:42 -232.433618 1.4377 BFGS: 317 15:52:42 -232.547359 0.2589 BFGS: 318 15:52:42 -232.548547 0.3793 BFGS: 319 15:52:42 -232.549575 0.1437 BFGS: 320 15:52:42 -232.550271 0.1167 BFGS: 321 15:52:42 -232.550526 0.1341 BFGS: 322 15:52:42 -232.550875 0.1207 BFGS: 323 15:52:42 -232.551532 0.1079 BFGS: 324 15:52:42 -232.553321 0.2038 BFGS: 325 15:52:42 -232.556369 0.3326 BFGS: 326 15:52:42 -232.561346 0.5111 BFGS: 327 15:52:42 -232.566407 0.5744 BFGS: 328 15:52:42 -232.571583 0.5560 BFGS: 329 15:52:42 -232.576549 0.4721 BFGS: 330 15:52:42 -232.580824 0.3298 BFGS: 331 15:52:43 -232.583839 0.1804 BFGS: 332 15:52:43 -232.584918 0.1412 BFGS: 333 15:52:43 -232.585500 0.1309 BFGS: 334 15:52:43 -232.584080 0.3527 BFGS: 335 15:52:43 -232.585969 0.1074 BFGS: 336 15:52:43 -232.586044 0.1105 BFGS: 337 15:52:43 -232.586115 0.1127 BFGS: 338 15:52:43 -232.586148 0.1120 BFGS: 339 15:52:43 -232.586463 0.1290 BFGS: 340 15:52:43 -232.586860 0.1857 BFGS: 341 15:52:43 -232.587858 0.2638 BFGS: 342 15:52:43 -232.589029 0.3178 BFGS: 343 15:52:43 -232.590363 0.3576 BFGS: 344 15:52:43 -232.591827 0.3883 BFGS: 345 15:52:43 -232.593390 0.4127 BFGS: 346 15:52:43 -232.595031 0.4326 BFGS: 347 15:52:43 -232.596735 0.4489 BFGS: 348 15:52:43 -232.598489 0.4624 BFGS: 349 15:52:43 -232.600283 0.4735 BFGS: 350 15:52:43 -232.602112 0.4827 BFGS: 351 15:52:43 -232.603968 0.4902 BFGS: 352 15:52:43 -232.605846 0.4962 BFGS: 353 15:52:43 -232.607741 0.5010 BFGS: 354 15:52:43 -232.609651 0.5047 BFGS: 355 15:52:43 -232.611571 0.5074 BFGS: 356 15:52:43 -232.613498 0.5092 BFGS: 357 15:52:43 -232.615430 0.5101 BFGS: 358 15:52:43 -232.617364 0.5102 BFGS: 359 15:52:44 -232.619296 0.5097 BFGS: 360 15:52:44 -232.621226 0.5086 BFGS: 361 15:52:44 -232.623149 0.5070 BFGS: 362 15:52:44 -232.625065 0.5051 BFGS: 363 15:52:44 -232.626973 0.5028 BFGS: 364 15:52:44 -232.628870 0.5002 BFGS: 365 15:52:44 -232.630755 0.4974 BFGS: 366 15:52:44 -232.632629 0.4944 BFGS: 367 15:52:44 -232.634490 0.4912 BFGS: 368 15:52:44 -232.636337 0.4879 BFGS: 369 15:52:44 -232.638170 0.4844 BFGS: 370 15:52:44 -232.639988 0.4808 BFGS: 371 15:52:44 -232.641792 0.4771 BFGS: 372 15:52:44 -232.643580 0.4733 BFGS: 373 15:52:44 -232.645352 0.4694 BFGS: 374 15:52:44 -232.647109 0.4655 BFGS: 375 15:52:44 -232.648849 0.4614 BFGS: 376 15:52:44 -232.650573 0.4574 BFGS: 377 15:52:45 -232.652281 0.4533 BFGS: 378 15:52:45 -232.653971 0.4491 BFGS: 379 15:52:45 -232.655645 0.4449 BFGS: 380 15:52:45 -232.657302 0.4406 BFGS: 381 15:52:45 -232.658942 0.4363 BFGS: 382 15:52:45 -232.660565 0.4320 BFGS: 383 15:52:45 -232.662171 0.4277 BFGS: 384 15:52:45 -232.663759 0.4233 BFGS: 385 15:52:45 -232.665330 0.4189 BFGS: 386 15:52:45 -232.666883 0.4145 BFGS: 387 15:52:46 -232.668419 0.4100 BFGS: 388 15:52:46 -232.669937 0.4056 BFGS: 389 15:52:46 -232.671438 0.4011 BFGS: 390 15:52:46 -232.672921 0.3966 BFGS: 391 15:52:46 -232.674387 0.3921 BFGS: 392 15:52:46 -232.675834 0.3876 BFGS: 393 15:52:46 -232.677264 0.3831 BFGS: 394 15:52:46 -232.678677 0.3786 BFGS: 395 15:52:46 -232.680071 0.3741 BFGS: 396 15:52:46 -232.681448 0.3695 BFGS: 397 15:52:46 -232.682807 0.3650 BFGS: 398 15:52:46 -232.684149 0.3604 BFGS: 399 15:52:46 -232.685472 0.3559 BFGS: 400 15:52:46 -232.686778 0.3513 BFGS: 401 15:52:46 -232.688067 0.3467 BFGS: 402 15:52:46 -232.689336 0.3421 BFGS: 403 15:52:46 -232.690582 0.3371 BFGS: 404 15:52:46 -232.691810 0.3320 BFGS: 405 15:52:46 -232.693019 0.3270 BFGS: 406 15:52:47 -232.694209 0.3221 BFGS: 407 15:52:47 -232.695381 0.3172 BFGS: 408 15:52:47 -232.696533 0.3124 BFGS: 409 15:52:47 -232.697668 0.3076 BFGS: 410 15:52:47 -232.698783 0.3029 BFGS: 411 15:52:47 -232.699881 0.2982 BFGS: 412 15:52:47 -232.700960 0.2935 BFGS: 413 15:52:47 -232.702021 0.2888 BFGS: 414 15:52:47 -232.703064 0.2842 BFGS: 415 15:52:47 -232.704089 0.2796 BFGS: 416 15:52:47 -232.705097 0.2750 BFGS: 417 15:52:47 -232.706086 0.2704 BFGS: 418 15:52:47 -232.707058 0.2658 BFGS: 419 15:52:47 -232.708012 0.2613 BFGS: 420 15:52:47 -232.708949 0.2567 BFGS: 421 15:52:48 -232.709868 0.2522 BFGS: 422 15:52:48 -232.710770 0.2477 BFGS: 423 15:52:48 -232.711654 0.2433 BFGS: 424 15:52:48 -232.712521 0.2388 BFGS: 425 15:52:48 -232.713370 0.2343 BFGS: 426 15:52:48 -232.714203 0.2299 BFGS: 427 15:52:48 -232.715018 0.2255 BFGS: 428 15:52:48 -232.715816 0.2211 BFGS: 429 15:52:48 -232.716597 0.2167 BFGS: 430 15:52:48 -232.717361 0.2123 BFGS: 431 15:52:48 -232.718109 0.2079 BFGS: 432 15:52:48 -232.718839 0.2036 BFGS: 433 15:52:48 -232.719552 0.1992 BFGS: 434 15:52:49 -232.720249 0.1949 BFGS: 435 15:52:49 -232.720929 0.1906 BFGS: 436 15:52:49 -232.721592 0.1863 BFGS: 437 15:52:49 -232.722239 0.1820 BFGS: 438 15:52:49 -232.722869 0.1777 BFGS: 439 15:52:49 -232.723483 0.1735 BFGS: 440 15:52:49 -232.724080 0.1692 BFGS: 441 15:52:49 -232.724661 0.1650 BFGS: 442 15:52:49 -232.725226 0.1608 BFGS: 443 15:52:49 -232.725774 0.1566 BFGS: 444 15:52:49 -232.726307 0.1524 BFGS: 445 15:52:49 -232.726823 0.1483 BFGS: 446 15:52:49 -232.727324 0.1441 BFGS: 447 15:52:49 -232.727808 0.1400 BFGS: 448 15:52:50 -232.728277 0.1360 BFGS: 449 15:52:50 -232.728731 0.1319 BFGS: 450 15:52:50 -232.729169 0.1279 BFGS: 451 15:52:50 -232.729592 0.1240 BFGS: 452 15:52:50 -232.729999 0.1201 BFGS: 453 15:52:50 -232.730392 0.1162 BFGS: 454 15:52:50 -232.730769 0.1123 BFGS: 455 15:52:50 -232.731132 0.1085 BFGS: 456 15:52:50 -232.731480 0.1084 BFGS: 457 15:52:50 -232.731814 0.1089 BFGS: 458 15:52:50 -232.732134 0.1093 BFGS: 459 15:52:50 -232.732444 0.1097 BFGS: 460 15:52:50 -232.732758 0.1101 BFGS: 461 15:52:50 -232.733112 0.1108 BFGS: 462 15:52:50 -232.733566 0.1118 BFGS: 463 15:52:51 -232.734222 0.1133 BFGS: 464 15:52:51 -232.735273 0.1155 BFGS: 465 15:52:51 -232.737054 0.1187 BFGS: 466 15:52:51 -232.740076 0.1232 BFGS: 467 15:52:51 -232.744971 0.1295 BFGS: 468 15:52:51 -232.752458 0.1527 BFGS: 469 15:52:51 -232.763333 0.1940 BFGS: 470 15:52:51 -232.778425 0.2429 BFGS: 471 15:52:51 -232.798537 0.2978 BFGS: 472 15:52:51 -232.824343 0.3552 BFGS: 473 15:52:51 -232.856234 0.4059 BFGS: 474 15:52:51 -232.894172 0.4415 BFGS: 475 15:52:51 -232.934839 0.4415 BFGS: 476 15:52:51 -232.960751 0.4105 BFGS: 477 15:52:52 -232.976425 0.3720 BFGS: 478 15:52:52 -232.986722 0.3369 BFGS: 479 15:52:52 -232.994256 0.3060 BFGS: 480 15:52:52 -233.000208 0.2785 BFGS: 481 15:52:52 -233.005143 0.2536 BFGS: 482 15:52:52 -233.009357 0.2306 BFGS: 483 15:52:52 -233.013016 0.2089 BFGS: 484 15:52:52 -233.016220 0.1885 BFGS: 485 15:52:52 -233.019033 0.1690 BFGS: 486 15:52:52 -233.021499 0.1596 BFGS: 487 15:52:52 -233.023616 0.1409 BFGS: 488 15:52:52 -233.025280 0.1398 BFGS: 489 15:52:52 -233.026657 0.1377 BFGS: 490 15:52:52 -233.027748 0.1349 BFGS: 491 15:52:52 -233.028565 0.1318 BFGS: 492 15:52:52 -233.029108 0.1284 BFGS: 493 15:52:52 -233.029383 0.1246 BFGS: 494 15:52:53 -233.029440 0.1229 BFGS: 495 15:52:53 -233.029479 0.1219 BFGS: 496 15:52:53 -233.029505 0.1213 BFGS: 497 15:52:53 -233.029513 0.1212 BFGS: 498 15:52:53 -233.029517 0.1213 BFGS: 499 15:52:53 -233.029518 0.1213 BFGS: 500 15:52:53 -233.029519 0.1213 BFGS: 501 15:52:53 -233.029519 0.1213 BFGS: 502 15:52:53 -233.029520 0.1213 BFGS: 503 15:52:53 -233.029522 0.1213 BFGS: 504 15:52:53 -233.029527 0.1212 BFGS: 505 15:52:53 -233.029538 0.1211 BFGS: 506 15:52:53 -233.029571 0.1209 BFGS: 507 15:52:53 -233.029654 0.1205 BFGS: 508 15:52:53 -233.029872 0.1459 BFGS: 509 15:52:53 -233.030442 0.2147 BFGS: 510 15:52:53 -233.031505 0.2881 BFGS: 511 15:52:53 -233.033193 0.3572 BFGS: 512 15:52:53 -233.035618 0.4224 BFGS: 513 15:52:54 -233.038824 0.4835 BFGS: 514 15:52:54 -233.042819 0.5406 BFGS: 515 15:52:54 -233.047588 0.5939 BFGS: 516 15:52:54 -233.053105 0.6435 BFGS: 517 15:52:54 -233.059335 0.6895 BFGS: 518 15:52:54 -233.066245 0.7320 BFGS: 519 15:52:54 -233.073797 0.7712 BFGS: 520 15:52:54 -233.081956 0.8072 BFGS: 521 15:52:54 -233.090688 0.8401 BFGS: 522 15:52:54 -233.099958 0.8702 BFGS: 523 15:52:54 -233.109736 0.8973 BFGS: 524 15:52:54 -233.119602 0.9209 BFGS: 525 15:52:54 -233.129380 0.9408 BFGS: 526 15:52:54 -233.139080 0.9576 BFGS: 527 15:52:54 -233.148708 0.9717 BFGS: 528 15:52:54 -233.158266 0.9834 BFGS: 529 15:52:54 -233.167759 0.9931 BFGS: 530 15:52:55 -233.177189 1.0010 BFGS: 531 15:52:55 -233.186555 1.0072 BFGS: 532 15:52:55 -233.195859 1.0120 BFGS: 533 15:52:55 -233.205102 1.0156 BFGS: 534 15:52:55 -233.214282 1.0180 BFGS: 535 15:52:55 -233.223401 1.0193 BFGS: 536 15:52:55 -233.232457 1.0198 BFGS: 537 15:52:55 -233.241451 1.0195 BFGS: 538 15:52:55 -233.250382 1.0184 BFGS: 539 15:52:55 -233.259249 1.0166 BFGS: 540 15:52:55 -233.268052 1.0142 BFGS: 541 15:52:55 -233.276791 1.0113 BFGS: 542 15:52:55 -233.285466 1.0080 BFGS: 543 15:52:55 -233.294075 1.0041 BFGS: 544 15:52:55 -233.302620 0.9999 BFGS: 545 15:52:55 -233.311099 0.9954 BFGS: 546 15:52:55 -233.319512 0.9905 BFGS: 547 15:52:55 -233.327859 0.9853 BFGS: 548 15:52:55 -233.336141 0.9799 BFGS: 549 15:52:55 -233.344356 0.9742 BFGS: 550 15:52:55 -233.352506 0.9684 BFGS: 551 15:52:55 -233.360589 0.9623 BFGS: 552 15:52:56 -233.368606 0.9561 BFGS: 553 15:52:56 -233.376558 0.9498 BFGS: 554 15:52:56 -233.384443 0.9433 BFGS: 555 15:52:56 -233.392263 0.9367 BFGS: 556 15:52:56 -233.400018 0.9300 BFGS: 557 15:52:56 -233.407707 0.9232 BFGS: 558 15:52:56 -233.415331 0.9163 BFGS: 559 15:52:56 -233.422890 0.9094 BFGS: 560 15:52:56 -233.430385 0.9024 BFGS: 561 15:52:56 -233.437815 0.8954 BFGS: 562 15:52:56 -233.445182 0.8883 BFGS: 563 15:52:56 -233.452485 0.8812 BFGS: 564 15:52:57 -233.459724 0.8740 BFGS: 565 15:52:57 -233.466901 0.8669 BFGS: 566 15:52:57 -233.474015 0.8597 BFGS: 567 15:52:57 -233.481067 0.8525 BFGS: 568 15:52:57 -233.488057 0.8454 BFGS: 569 15:52:57 -233.495005 0.8377 BFGS: 570 15:52:57 -233.502032 0.8247 BFGS: 571 15:52:57 -233.509859 0.7789 BFGS: 572 15:52:57 -233.516667 0.7982 BFGS: 573 15:52:57 -233.523341 0.8336 BFGS: 574 15:52:57 -233.530284 0.8321 BFGS: 575 15:52:57 -233.537101 0.8485 BFGS: 576 15:52:57 -233.544046 0.8337 BFGS: 577 15:52:58 -233.551206 0.8100 BFGS: 578 15:52:58 -233.558390 0.7844 BFGS: 579 15:52:58 -233.565728 0.7508 BFGS: 580 15:52:58 -233.573474 0.7029 BFGS: 581 15:52:58 -233.582458 0.6204 BFGS: 582 15:52:58 -233.598045 0.4269 BFGS: 583 15:52:58 -233.634245 0.3844 BFGS: 584 15:52:58 -233.713154 0.4664 BFGS: 585 15:52:58 -233.716005 0.6670 BFGS: 586 15:52:58 -233.728601 0.5144 BFGS: 587 15:52:58 -233.738979 0.4136 BFGS: 588 15:52:59 -233.748205 0.3429 BFGS: 589 15:52:59 -233.756741 0.2945 BFGS: 590 15:52:59 -233.764843 0.2621 BFGS: 591 15:52:59 -233.772650 0.2407 BFGS: 592 15:52:59 -233.780241 0.2269 BFGS: 593 15:52:59 -233.787660 0.2178 BFGS: 594 15:52:59 -233.794934 0.2119 BFGS: 595 15:52:59 -233.802080 0.2079 BFGS: 596 15:52:59 -233.808745 0.1887 BFGS: 597 15:52:59 -233.814231 0.1880 BFGS: 598 15:52:59 -233.819774 0.1927 BFGS: 599 15:52:59 -233.825295 0.1969 BFGS: 600 15:52:59 -233.830764 0.2007 BFGS: 601 15:52:59 -233.836172 0.2042 BFGS: 602 15:53:00 -233.841516 0.2076 BFGS: 603 15:53:00 -233.846795 0.2109 BFGS: 604 15:53:00 -233.852007 0.2139 BFGS: 605 15:53:00 -233.857146 0.2159 BFGS: 606 15:53:00 -233.862204 0.2155 BFGS: 607 15:53:00 -233.867196 0.2134 BFGS: 608 15:53:00 -233.872125 0.2111 BFGS: 609 15:53:00 -233.877068 0.2087 BFGS: 610 15:53:00 -233.882296 0.2043 BFGS: 611 15:53:01 -233.888299 0.1922 BFGS: 612 15:53:01 -233.895674 0.1717 BFGS: 613 15:53:01 -233.905142 0.1481 BFGS: 614 15:53:01 -233.917610 0.1370 BFGS: 615 15:53:01 -233.934149 0.1726 BFGS: 616 15:53:01 -233.955888 0.2181 BFGS: 617 15:53:01 -233.983823 0.2715 BFGS: 618 15:53:01 -234.018512 0.3281 BFGS: 619 15:53:01 -234.059588 0.3792 BFGS: 620 15:53:01 -234.105085 0.4116 BFGS: 621 15:53:02 -234.150818 0.4085 BFGS: 622 15:53:02 -234.190598 0.3528 BFGS: 623 15:53:02 -234.218551 0.2742 BFGS: 624 15:53:02 -234.234790 0.2090 BFGS: 625 15:53:02 -234.239863 0.1484 BFGS: 626 15:53:02 -234.239924 0.1094 BFGS: 627 15:53:02 -234.240000 0.0014 BFGS: 628 15:53:02 -234.240000 0.0004 BFGS: 629 15:53:02 -234.240000 0.0000 BFGS: 630 15:53:02 -234.240000 0.0000 Minimization converged after 630 steps. Maximum force component: 1.0463926021960413e-11 eV/Angstrom Maximum stress component: 1.2105259361213585e-14 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 9.71858823e-01] [4.04180308e-17 9.58354518e-17 5.28141177e-01] [6.66666667e-01 3.33333333e-01 3.05192156e-01] [6.66666667e-01 3.33333333e-01 8.61474510e-01] [3.33333333e-01 6.66666667e-01 6.38525490e-01] [3.33333333e-01 6.66666667e-01 1.94807844e-01] [1.79897864e-16 3.04826159e-16 2.81411769e-02] [1.43809785e-16 2.17650610e-16 4.71858823e-01] [6.66666667e-01 3.33333333e-01 3.61474510e-01] [6.66666667e-01 3.33333333e-01 8.05192156e-01] [3.33333333e-01 6.66666667e-01 6.94807844e-01] [3.33333333e-01 6.66666667e-01 1.38525490e-01] [7.50691769e-01 9.65353104e-01 7.30625909e-01] [3.46468964e-02 7.85338666e-01 7.30625909e-01] [2.14661334e-01 2.49308231e-01 7.30625909e-01] [9.65353104e-01 7.50691769e-01 7.69374091e-01] [7.85338666e-01 3.46468964e-02 7.69374091e-01] [2.49308231e-01 2.14661334e-01 7.69374091e-01] [4.17358436e-01 2.98686437e-01 6.39592427e-02] [7.01313563e-01 1.18671999e-01 6.39592427e-02] [8.81328001e-01 5.82641564e-01 6.39592427e-02] [6.32019770e-01 8.40251028e-02 1.02707424e-01] [4.52005332e-01 3.67980230e-01 1.02707424e-01] [9.15974897e-01 5.47994668e-01 1.02707424e-01] [8.40251028e-02 6.32019770e-01 3.97292576e-01] [3.67980230e-01 4.52005332e-01 3.97292576e-01] [5.47994668e-01 9.15974897e-01 3.97292576e-01] [2.98686437e-01 4.17358436e-01 4.36040757e-01] [1.18671999e-01 7.01313563e-01 4.36040757e-01] [5.82641564e-01 8.81328001e-01 4.36040757e-01] [2.49308231e-01 3.46468964e-02 2.69374091e-01] [9.65353104e-01 2.14661334e-01 2.69374091e-01] [7.85338666e-01 7.50691769e-01 2.69374091e-01] [3.46468964e-02 2.49308231e-01 2.30625909e-01] [2.14661334e-01 9.65353104e-01 2.30625909e-01] [7.50691769e-01 7.85338666e-01 2.30625909e-01] [9.15974897e-01 3.67980230e-01 6.02707424e-01] [6.32019770e-01 5.47994668e-01 6.02707424e-01] [4.52005332e-01 8.40251028e-02 6.02707424e-01] [7.01313563e-01 5.82641564e-01 5.63959243e-01] [8.81328001e-01 2.98686437e-01 5.63959243e-01] [4.17358436e-01 1.18671999e-01 5.63959243e-01] [5.82641564e-01 7.01313563e-01 9.36040757e-01] [2.98686437e-01 8.81328001e-01 9.36040757e-01] [1.18671999e-01 4.17358436e-01 9.36040757e-01] [3.67980230e-01 9.15974897e-01 8.97292576e-01] [5.47994668e-01 6.32019770e-01 8.97292576e-01] [8.40251028e-02 4.52005332e-01 8.97292576e-01]] cellpar = Cell([[13.294428912727554, -3.071063165630085e-16, -4.702627654730125e-16], [-6.647214456363776, 11.513313167228395, -7.934642522429165e-16], [5.42257281592866e-16, 7.343852692230794e-16, 19.544313792733014]]) forces = [[ 2.90321786e-28 3.93186131e-28 1.04639260e-11] [-2.90321786e-28 -3.93186131e-28 -1.04639260e-11] [ 2.90321786e-28 3.93186131e-28 1.04639260e-11] [-2.90321786e-28 -3.93186131e-28 -1.04639260e-11] [ 2.90321786e-28 3.93186131e-28 1.04639260e-11] [-2.90321786e-28 -3.93186131e-28 -1.04639260e-11] [-2.90321786e-28 -3.93186131e-28 -1.04639260e-11] [ 2.90321786e-28 3.93186131e-28 1.04639260e-11] [-2.90321786e-28 -3.93186131e-28 -1.04639260e-11] [ 2.90321786e-28 3.93186131e-28 1.04639260e-11] [-2.90321786e-28 -3.93186131e-28 -1.04639260e-11] [ 2.90321786e-28 3.93186131e-28 1.04639260e-11] [-3.49200781e-28 -2.53895691e-12 -2.40977608e-12] [ 2.19880118e-12 1.26947845e-12 -2.40977608e-12] [-2.19880118e-12 1.26947845e-12 -2.40977608e-12] [-2.19880118e-12 -1.26947845e-12 2.40977608e-12] [ 3.49200781e-28 2.53895691e-12 2.40977608e-12] [ 2.19880118e-12 -1.26947845e-12 2.40977608e-12] [-1.36022142e-29 -2.53895691e-12 -2.40977608e-12] [ 2.19880118e-12 1.26947845e-12 -2.40977608e-12] [-2.19880118e-12 1.26947845e-12 -2.40977608e-12] [-2.19880118e-12 -1.26947845e-12 2.40977608e-12] [ 1.36022142e-29 2.53895691e-12 2.40977608e-12] [ 2.19880118e-12 -1.26947845e-12 2.40977608e-12] [-8.86747740e-28 -2.53895691e-12 -2.40977608e-12] [ 2.19880118e-12 1.26947845e-12 -2.40977608e-12] [-2.19880118e-12 1.26947845e-12 -2.40977608e-12] [-2.19880118e-12 -1.26947845e-12 2.40977608e-12] [ 8.86747740e-28 2.53895691e-12 2.40977608e-12] [ 2.19880118e-12 -1.26947845e-12 2.40977608e-12] [ 1.36022142e-29 2.53895691e-12 2.40977608e-12] [-2.19880118e-12 -1.26947845e-12 2.40977608e-12] [ 2.19880118e-12 -1.26947845e-12 2.40977608e-12] [ 2.19880118e-12 1.26947845e-12 -2.40977608e-12] [-1.36022142e-29 -2.53895691e-12 -2.40977608e-12] [-2.19880118e-12 1.26947845e-12 -2.40977608e-12] [-5.46960021e-29 2.53895691e-12 2.40977608e-12] [-2.19880118e-12 -1.26947845e-12 2.40977608e-12] [ 2.19880118e-12 -1.26947845e-12 2.40977608e-12] [ 2.19880118e-12 1.26947845e-12 -2.40977608e-12] [ 5.46960021e-29 -2.53895691e-12 -2.40977608e-12] [-2.19880118e-12 1.26947845e-12 -2.40977608e-12] [ 1.08869613e-27 2.53895691e-12 2.40977608e-12] [-2.19880118e-12 -1.26947845e-12 2.40977608e-12] [ 2.19880118e-12 -1.26947845e-12 2.40977608e-12] [ 2.19880118e-12 1.26947845e-12 -2.40977608e-12] [-1.08869613e-27 -2.53895691e-12 -2.40977608e-12] [-2.19880118e-12 1.26947845e-12 -2.40977608e-12]] stress = [-6.09399453e-15 -6.09399453e-15 1.21052594e-14 -1.69800242e-30 -4.79430667e-31 7.63607239e-31] energy per atom = -4.880000000000019 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0