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 15:58:55 -211.179416 4.148808 BFGS: 1 15:58:55 -179.552366 39.315262 BFGS: 2 15:58:55 -211.904617 2.098253 BFGS: 3 15:58:55 -211.936254 2.674092 BFGS: 4 15:58:56 -212.198630 2.153348 BFGS: 5 15:58:56 -212.360405 1.958928 BFGS: 6 15:58:56 -212.532936 1.856164 BFGS: 7 15:58:56 -212.698952 1.790167 BFGS: 8 15:58:56 -212.862648 1.741152 BFGS: 9 15:58:56 -213.025070 1.702081 BFGS: 10 15:58:56 -213.186549 1.669608 BFGS: 11 15:58:56 -213.347195 1.641847 BFGS: 12 15:58:56 -213.507028 1.617599 BFGS: 13 15:58:57 -213.666034 1.596044 BFGS: 14 15:58:58 -213.824184 1.576589 BFGS: 15 15:58:59 -213.981447 1.558788 BFGS: 16 15:58:59 -214.137792 1.542301 BFGS: 17 15:59:00 -214.293191 1.526861 BFGS: 18 15:59:01 -214.447623 1.512256 BFGS: 19 15:59:01 -214.601158 1.502433 BFGS: 20 15:59:02 -214.757726 1.553014 BFGS: 21 15:59:03 -214.906694 1.490612 BFGS: 22 15:59:04 -215.059305 1.476032 BFGS: 23 15:59:05 -215.209069 1.469389 BFGS: 24 15:59:06 -215.357488 1.462838 BFGS: 25 15:59:06 -215.504592 1.455527 BFGS: 26 15:59:07 -215.650424 1.447550 BFGS: 27 15:59:08 -215.795026 1.439042 BFGS: 28 15:59:09 -215.938431 1.430110 BFGS: 29 15:59:10 -216.080666 1.420840 BFGS: 30 15:59:11 -216.221754 1.411301 BFGS: 31 15:59:11 -216.361715 1.401550 BFGS: 32 15:59:12 -216.500568 1.391632 BFGS: 33 15:59:13 -216.638328 1.381583 BFGS: 34 15:59:14 -216.775009 1.371433 BFGS: 35 15:59:15 -216.910624 1.361205 BFGS: 36 15:59:15 -217.045185 1.350919 BFGS: 37 15:59:15 -217.178703 1.340591 BFGS: 38 15:59:16 -217.311190 1.330233 BFGS: 39 15:59:17 -217.442655 1.319855 BFGS: 40 15:59:18 -217.573107 1.309466 BFGS: 41 15:59:19 -217.702556 1.299072 BFGS: 42 15:59:20 -217.831012 1.288680 BFGS: 43 15:59:20 -217.958482 1.278294 BFGS: 44 15:59:21 -218.084975 1.267917 BFGS: 45 15:59:22 -218.210499 1.257554 BFGS: 46 15:59:22 -218.335063 1.247207 BFGS: 47 15:59:23 -218.458675 1.236878 BFGS: 48 15:59:23 -218.581341 1.226570 BFGS: 49 15:59:24 -218.703070 1.216284 BFGS: 50 15:59:25 -218.823870 1.206023 BFGS: 51 15:59:26 -218.943747 1.195787 BFGS: 52 15:59:27 -219.062709 1.185579 BFGS: 53 15:59:27 -219.180763 1.175399 BFGS: 54 15:59:28 -219.297916 1.165250 BFGS: 55 15:59:29 -219.414176 1.155133 BFGS: 56 15:59:29 -219.529548 1.145048 BFGS: 57 15:59:30 -219.644041 1.134997 BFGS: 58 15:59:30 -219.757660 1.124981 BFGS: 59 15:59:31 -219.870412 1.115002 BFGS: 60 15:59:31 -219.982305 1.105061 BFGS: 61 15:59:32 -220.093344 1.095159 BFGS: 62 15:59:32 -220.203536 1.085298 BFGS: 63 15:59:33 -220.312887 1.075478 BFGS: 64 15:59:33 -220.421404 1.065701 BFGS: 65 15:59:34 -220.529094 1.055968 BFGS: 66 15:59:34 -220.635961 1.046280 BFGS: 67 15:59:35 -220.742013 1.036639 BFGS: 68 15:59:36 -220.847256 1.027046 BFGS: 69 15:59:36 -220.951695 1.017502 BFGS: 70 15:59:37 -221.055337 1.008009 BFGS: 71 15:59:37 -221.158188 0.998567 BFGS: 72 15:59:38 -221.260253 0.989178 BFGS: 73 15:59:38 -221.361539 0.979843 BFGS: 74 15:59:39 -221.462052 0.970564 BFGS: 75 15:59:39 -221.561797 0.961341 BFGS: 76 15:59:40 -221.660779 0.952175 BFGS: 77 15:59:40 -221.759006 0.943068 BFGS: 78 15:59:41 -221.856482 0.934022 BFGS: 79 15:59:41 -221.953213 0.925036 BFGS: 80 15:59:41 -222.049205 0.916112 BFGS: 81 15:59:42 -222.144463 0.907252 BFGS: 82 15:59:42 -222.238994 0.898455 BFGS: 83 15:59:43 -222.332801 0.889724 BFGS: 84 15:59:44 -222.425892 0.881059 BFGS: 85 15:59:44 -222.518271 0.872461 BFGS: 86 15:59:45 -222.609944 0.863930 BFGS: 87 15:59:46 -222.700916 0.855469 BFGS: 88 15:59:46 -222.791193 0.847077 BFGS: 89 15:59:47 -222.880780 0.838756 BFGS: 90 15:59:47 -222.969682 0.830505 BFGS: 91 15:59:48 -223.057904 0.822327 BFGS: 92 15:59:48 -223.145453 0.814220 BFGS: 93 15:59:49 -223.232332 0.806187 BFGS: 94 15:59:49 -223.318548 0.798227 BFGS: 95 15:59:49 -223.404105 0.790342 BFGS: 96 15:59:50 -223.489008 0.782531 BFGS: 97 15:59:50 -223.573263 0.774795 BFGS: 98 15:59:51 -223.656875 0.767134 BFGS: 99 15:59:51 -223.739848 0.759549 BFGS: 100 15:59:51 -223.822188 0.752040 BFGS: 101 15:59:52 -223.903900 0.744607 BFGS: 102 15:59:52 -223.984988 0.737251 BFGS: 103 15:59:52 -224.065458 0.729971 BFGS: 104 15:59:53 -224.145315 0.722768 BFGS: 105 15:59:53 -224.224562 0.715641 BFGS: 106 15:59:54 -224.303206 0.708592 BFGS: 107 15:59:54 -224.381250 0.701618 BFGS: 108 15:59:55 -224.458701 0.694722 BFGS: 109 15:59:55 -224.535561 0.687902 BFGS: 110 15:59:56 -224.611837 0.681158 BFGS: 111 15:59:56 -224.687532 0.674490 BFGS: 112 15:59:57 -224.762652 0.667898 BFGS: 113 15:59:57 -224.837200 0.661382 BFGS: 114 15:59:58 -224.911182 0.654941 BFGS: 115 15:59:58 -224.984602 0.648576 BFGS: 116 15:59:58 -225.057465 0.642284 BFGS: 117 15:59:58 -225.129774 0.636067 BFGS: 118 15:59:59 -225.201535 0.629924 BFGS: 119 15:59:59 -225.272751 0.623853 BFGS: 120 16:00:00 -225.343428 0.617856 BFGS: 121 16:00:00 -225.413569 0.611930 BFGS: 122 16:00:01 -225.483178 0.606076 BFGS: 123 16:00:01 -225.552260 0.600293 BFGS: 124 16:00:02 -225.620820 0.594580 BFGS: 125 16:00:02 -225.688860 0.588937 BFGS: 126 16:00:02 -225.756386 0.583363 BFGS: 127 16:00:03 -225.823401 0.577857 BFGS: 128 16:00:03 -225.889910 0.572419 BFGS: 129 16:00:04 -225.955916 0.567047 BFGS: 130 16:00:04 -226.021424 0.561742 BFGS: 131 16:00:05 -226.086437 0.556502 BFGS: 132 16:00:05 -226.150959 0.551326 BFGS: 133 16:00:06 -226.214995 0.546214 BFGS: 134 16:00:06 -226.278547 0.541165 BFGS: 135 16:00:07 -226.341620 0.536178 BFGS: 136 16:00:07 -226.404218 0.531253 BFGS: 137 16:00:08 -226.466344 0.526388 BFGS: 138 16:00:08 -226.528002 0.521583 BFGS: 139 16:00:08 -226.589195 0.516837 BFGS: 140 16:00:09 -226.649928 0.512149 BFGS: 141 16:00:09 -226.710203 0.507518 BFGS: 142 16:00:10 -226.770025 0.502943 BFGS: 143 16:00:10 -226.829396 0.498424 BFGS: 144 16:00:10 -226.888321 0.493960 BFGS: 145 16:00:11 -226.946802 0.489549 BFGS: 146 16:00:11 -227.004843 0.485192 BFGS: 147 16:00:11 -227.062448 0.480887 BFGS: 148 16:00:12 -227.119620 0.476633 BFGS: 149 16:00:12 -227.176361 0.472430 BFGS: 150 16:00:13 -227.232676 0.468277 BFGS: 151 16:00:13 -227.288568 0.464173 BFGS: 152 16:00:13 -227.344040 0.460117 BFGS: 153 16:00:13 -227.399094 0.456109 BFGS: 154 16:00:14 -227.453735 0.452672 BFGS: 155 16:00:14 -227.507964 0.449348 BFGS: 156 16:00:14 -227.561786 0.446042 BFGS: 157 16:00:14 -227.615204 0.442754 BFGS: 158 16:00:14 -227.668220 0.439484 BFGS: 159 16:00:15 -227.720837 0.436231 BFGS: 160 16:00:15 -227.773059 0.432996 BFGS: 161 16:00:15 -227.824888 0.429779 BFGS: 162 16:00:15 -227.876327 0.426580 BFGS: 163 16:00:16 -227.927379 0.423398 BFGS: 164 16:00:16 -227.978047 0.420235 BFGS: 165 16:00:16 -228.028334 0.417090 BFGS: 166 16:00:17 -228.078242 0.413962 BFGS: 167 16:00:17 -228.127775 0.410853 BFGS: 168 16:00:17 -228.176934 0.407761 BFGS: 169 16:00:17 -228.225724 0.404687 BFGS: 170 16:00:18 -228.274146 0.401632 BFGS: 171 16:00:18 -228.322203 0.398594 BFGS: 172 16:00:18 -228.369898 0.395574 BFGS: 173 16:00:18 -228.417233 0.392573 BFGS: 174 16:00:18 -228.464212 0.389589 BFGS: 175 16:00:18 -228.510836 0.386623 BFGS: 176 16:00:18 -228.557109 0.383676 BFGS: 177 16:00:19 -228.603033 0.380751 BFGS: 178 16:00:19 -228.648613 0.377851 BFGS: 179 16:00:20 -228.693853 0.374981 BFGS: 180 16:00:20 -228.738760 0.372146 BFGS: 181 16:00:21 -228.783337 0.369350 BFGS: 182 16:00:21 -228.827591 0.366598 BFGS: 183 16:00:21 -228.871528 0.363895 BFGS: 184 16:00:21 -228.915154 0.361242 BFGS: 185 16:00:22 -228.958472 0.358641 BFGS: 186 16:00:22 -229.001488 0.356094 BFGS: 187 16:00:23 -229.044204 0.353598 BFGS: 188 16:00:23 -229.086622 0.351148 BFGS: 189 16:00:23 -229.128743 0.348735 BFGS: 190 16:00:23 -229.170563 0.346347 BFGS: 191 16:00:23 -229.212078 0.343965 BFGS: 192 16:00:24 -229.253278 0.341565 BFGS: 193 16:00:24 -229.294149 0.339115 BFGS: 194 16:00:24 -229.334674 0.336573 BFGS: 195 16:00:24 -229.374830 0.333890 BFGS: 196 16:00:24 -229.414587 0.331027 BFGS: 197 16:00:25 -229.454008 0.328209 BFGS: 198 16:00:25 -229.493103 0.325640 BFGS: 199 16:00:26 -229.531912 0.323010 BFGS: 200 16:00:26 -229.570423 0.320427 BFGS: 201 16:00:27 -229.608644 0.317854 BFGS: 202 16:00:27 -229.646575 0.315302 BFGS: 203 16:00:27 -229.684217 0.312769 BFGS: 204 16:00:28 -229.721573 0.310254 BFGS: 205 16:00:28 -229.758645 0.307758 BFGS: 206 16:00:29 -229.795435 0.305280 BFGS: 207 16:00:29 -229.831945 0.302820 BFGS: 208 16:00:30 -229.868176 0.300379 BFGS: 209 16:00:30 -229.904131 0.297955 BFGS: 210 16:00:30 -229.939812 0.295549 BFGS: 211 16:00:31 -229.975219 0.293161 BFGS: 212 16:00:31 -230.010356 0.290791 BFGS: 213 16:00:31 -230.045224 0.288438 BFGS: 214 16:00:32 -230.079824 0.286103 BFGS: 215 16:00:32 -230.114160 0.283784 BFGS: 216 16:00:33 -230.148232 0.281483 BFGS: 217 16:00:33 -230.182042 0.279199 BFGS: 218 16:00:33 -230.215592 0.276932 BFGS: 219 16:00:34 -230.248885 0.274681 BFGS: 220 16:00:34 -230.281921 0.272448 BFGS: 221 16:00:34 -230.314703 0.270230 BFGS: 222 16:00:34 -230.347232 0.268029 BFGS: 223 16:00:35 -230.379510 0.265845 BFGS: 224 16:00:35 -230.411538 0.263676 BFGS: 225 16:00:35 -230.443320 0.261524 BFGS: 226 16:00:36 -230.474855 0.259387 BFGS: 227 16:00:36 -230.506147 0.257267 BFGS: 228 16:00:36 -230.537196 0.255162 BFGS: 229 16:00:37 -230.568005 0.253072 BFGS: 230 16:00:37 -230.598575 0.250998 BFGS: 231 16:00:38 -230.628907 0.248940 BFGS: 232 16:00:38 -230.659004 0.246897 BFGS: 233 16:00:38 -230.688867 0.244869 BFGS: 234 16:00:39 -230.718497 0.242856 BFGS: 235 16:00:39 -230.747897 0.240858 BFGS: 236 16:00:40 -230.777068 0.238875 BFGS: 237 16:00:40 -230.806012 0.236906 BFGS: 238 16:00:40 -230.834729 0.234952 BFGS: 239 16:00:41 -230.863223 0.233013 BFGS: 240 16:00:41 -230.891494 0.231088 BFGS: 241 16:00:41 -230.919543 0.229178 BFGS: 242 16:00:42 -230.947374 0.227281 BFGS: 243 16:00:42 -230.974986 0.225399 BFGS: 244 16:00:42 -231.002382 0.223531 BFGS: 245 16:00:43 -231.029563 0.221677 BFGS: 246 16:00:43 -231.056531 0.219837 BFGS: 247 16:00:43 -231.083288 0.218010 BFGS: 248 16:00:44 -231.109834 0.216197 BFGS: 249 16:00:44 -231.136171 0.214398 BFGS: 250 16:00:44 -231.162301 0.212612 BFGS: 251 16:00:45 -231.188225 0.210839 BFGS: 252 16:00:45 -231.213945 0.209079 BFGS: 253 16:00:45 -231.239462 0.207333 BFGS: 254 16:00:45 -231.264778 0.205600 BFGS: 255 16:00:46 -231.289893 0.203880 BFGS: 256 16:00:46 -231.314811 0.202172 BFGS: 257 16:00:46 -231.339531 0.200478 BFGS: 258 16:00:46 -231.364057 0.198830 BFGS: 259 16:00:47 -231.388403 0.197453 BFGS: 260 16:00:47 -231.412611 0.196659 BFGS: 261 16:00:47 -231.436754 0.196742 BFGS: 262 16:00:48 -231.460933 0.197990 BFGS: 263 16:00:48 -231.485302 0.200554 BFGS: 264 16:00:48 -231.510039 0.204713 BFGS: 265 16:00:49 -231.535367 0.210726 BFGS: 266 16:00:49 -231.561554 0.218878 BFGS: 267 16:00:49 -231.588925 0.229463 BFGS: 268 16:00:49 -231.617884 0.242789 BFGS: 269 16:00:49 -231.648928 0.259157 BFGS: 270 16:00:49 -231.682683 0.278809 BFGS: 271 16:00:50 -231.719921 0.301810 BFGS: 272 16:00:50 -231.761561 0.327783 BFGS: 273 16:00:50 -231.808570 0.355363 BFGS: 274 16:00:50 -231.861641 0.381207 BFGS: 275 16:00:51 -231.920395 0.398506 BFGS: 276 16:00:51 -231.982136 0.394390 BFGS: 277 16:00:51 -232.041576 0.349915 BFGS: 278 16:00:51 -232.090675 0.251921 BFGS: 279 16:00:51 -232.121542 0.274420 BFGS: 280 16:00:51 -232.178975 0.800834 BFGS: 281 16:00:51 -232.244857 3.293931 BFGS: 282 16:00:51 -232.320926 1.519487 BFGS: 283 16:00:51 -232.478581 0.770985 BFGS: 284 16:00:51 -232.462798 1.649402 BFGS: 285 16:00:51 -232.503887 0.308177 BFGS: 286 16:00:51 -232.509386 0.195578 BFGS: 287 16:00:51 -232.506982 0.793250 BFGS: 288 16:00:51 -232.513453 0.130578 BFGS: 289 16:00:51 -232.514768 0.132802 BFGS: 290 16:00:51 -232.515713 0.193875 BFGS: 291 16:00:51 -232.519036 0.401917 BFGS: 292 16:00:52 -232.526949 0.667740 BFGS: 293 16:00:52 -232.535029 0.811646 BFGS: 294 16:00:52 -232.543583 0.900853 BFGS: 295 16:00:52 -232.552541 0.960479 BFGS: 296 16:00:52 -232.561808 1.001834 BFGS: 297 16:00:52 -232.571307 1.030787 BFGS: 298 16:00:52 -232.580974 1.050728 BFGS: 299 16:00:52 -232.590760 1.063789 BFGS: 300 16:00:52 -232.600622 1.071404 BFGS: 301 16:00:52 -232.610523 1.074598 BFGS: 302 16:00:52 -232.620433 1.074138 BFGS: 303 16:00:52 -232.630322 1.070620 BFGS: 304 16:00:52 -232.640168 1.064521 BFGS: 305 16:00:52 -232.649947 1.056234 BFGS: 306 16:00:52 -232.659641 1.046090 BFGS: 307 16:00:52 -232.669234 1.034366 BFGS: 308 16:00:52 -232.678711 1.021303 BFGS: 309 16:00:52 -232.688060 1.007108 BFGS: 310 16:00:52 -232.697269 0.991958 BFGS: 311 16:00:52 -232.706331 0.976226 BFGS: 312 16:00:52 -232.715238 0.961747 BFGS: 313 16:00:52 -232.723985 0.946366 BFGS: 314 16:00:53 -232.732565 0.930238 BFGS: 315 16:00:53 -232.740976 0.913499 BFGS: 316 16:00:53 -232.749215 0.896262 BFGS: 317 16:00:53 -232.757281 0.878627 BFGS: 318 16:00:53 -232.765171 0.860676 BFGS: 319 16:00:53 -232.772885 0.842479 BFGS: 320 16:00:53 -232.780423 0.824098 BFGS: 321 16:00:53 -232.787786 0.805583 BFGS: 322 16:00:53 -232.794973 0.786978 BFGS: 323 16:00:53 -232.801988 0.768321 BFGS: 324 16:00:53 -232.808829 0.749641 BFGS: 325 16:00:53 -232.815500 0.730965 BFGS: 326 16:00:53 -232.822002 0.712315 BFGS: 327 16:00:53 -232.828337 0.693710 BFGS: 328 16:00:54 -232.834506 0.675164 BFGS: 329 16:00:54 -232.840513 0.656691 BFGS: 330 16:00:54 -232.846359 0.638301 BFGS: 331 16:00:55 -232.852047 0.620001 BFGS: 332 16:00:55 -232.857579 0.601799 BFGS: 333 16:00:55 -232.862958 0.583700 BFGS: 334 16:00:55 -232.868186 0.565707 BFGS: 335 16:00:55 -232.873266 0.547823 BFGS: 336 16:00:55 -232.878200 0.530052 BFGS: 337 16:00:55 -232.882992 0.512393 BFGS: 338 16:00:55 -232.887643 0.494848 BFGS: 339 16:00:55 -232.892158 0.477416 BFGS: 340 16:00:55 -232.896537 0.460098 BFGS: 341 16:00:55 -232.900785 0.443267 BFGS: 342 16:00:55 -232.904904 0.427384 BFGS: 343 16:00:56 -232.908898 0.411669 BFGS: 344 16:00:56 -232.912838 0.395806 BFGS: 345 16:00:56 -232.917035 0.380814 BFGS: 346 16:00:56 -232.922436 0.357129 BFGS: 347 16:00:56 -232.930101 0.320212 BFGS: 348 16:00:56 -232.941188 0.271528 BFGS: 349 16:00:56 -232.957194 0.215574 BFGS: 350 16:00:56 -232.980200 0.244123 BFGS: 351 16:00:56 -233.013042 0.291284 BFGS: 352 16:00:57 -233.058935 0.342942 BFGS: 353 16:00:57 -233.119031 0.380155 BFGS: 354 16:00:57 -233.183038 0.359217 BFGS: 355 16:00:57 -233.229398 0.215296 BFGS: 356 16:00:57 -233.233820 0.129017 BFGS: 357 16:00:57 -233.235498 0.127779 BFGS: 358 16:00:57 -233.214363 0.305049 BFGS: 359 16:00:57 -233.240597 0.095812 BFGS: 360 16:00:58 -233.242702 0.109613 BFGS: 361 16:00:58 -233.255336 0.295158 BFGS: 362 16:00:58 -233.266962 0.460491 BFGS: 363 16:00:58 -233.278236 0.589463 BFGS: 364 16:00:58 -233.289309 0.692064 BFGS: 365 16:00:58 -233.300231 0.774517 BFGS: 366 16:00:58 -233.311024 0.841140 BFGS: 367 16:00:58 -233.321696 0.895133 BFGS: 368 16:00:58 -233.332251 0.938951 BFGS: 369 16:00:58 -233.342691 0.974518 BFGS: 370 16:00:59 -233.353021 1.003363 BFGS: 371 16:00:59 -233.363244 1.026706 BFGS: 372 16:00:59 -233.373366 1.045526 BFGS: 373 16:00:59 -233.383392 1.060607 BFGS: 374 16:00:59 -233.393329 1.072580 BFGS: 375 16:00:59 -233.403183 1.081952 BFGS: 376 16:00:59 -233.412962 1.089131 BFGS: 377 16:00:59 -233.422673 1.094448 BFGS: 378 16:00:59 -233.432321 1.098172 BFGS: 379 16:00:59 -233.441913 1.100523 BFGS: 380 16:00:59 -233.451456 1.101681 BFGS: 381 16:01:00 -233.460955 1.101797 BFGS: 382 16:01:00 -233.470415 1.100994 BFGS: 383 16:01:00 -233.479843 1.099375 BFGS: 384 16:01:00 -233.489243 1.097028 BFGS: 385 16:01:00 -233.498621 1.094023 BFGS: 386 16:01:00 -233.507984 1.090419 BFGS: 387 16:01:00 -233.517330 1.086199 BFGS: 388 16:01:00 -233.526671 1.080975 BFGS: 389 16:01:00 -233.536019 1.074428 BFGS: 390 16:01:00 -233.545382 1.066306 BFGS: 391 16:01:01 -233.554767 1.056414 BFGS: 392 16:01:01 -233.564179 1.044621 BFGS: 393 16:01:01 -233.573620 1.030855 BFGS: 394 16:01:01 -233.583087 1.015113 BFGS: 395 16:01:01 -233.592572 0.997460 BFGS: 396 16:01:01 -233.602062 0.978042 BFGS: 397 16:01:01 -233.611535 0.957088 BFGS: 398 16:01:01 -233.620958 0.934929 BFGS: 399 16:01:01 -233.630277 0.912047 BFGS: 400 16:01:01 -233.639925 0.886100 BFGS: 401 16:01:01 -233.650123 0.848860 BFGS: 402 16:01:02 -233.661052 0.791322 BFGS: 403 16:01:02 -233.672692 0.702865 BFGS: 404 16:01:02 -233.685580 0.579867 BFGS: 405 16:01:02 -233.700154 0.481605 BFGS: 406 16:01:02 -233.717561 0.394896 BFGS: 407 16:01:02 -233.739216 0.314750 BFGS: 408 16:01:02 -233.766805 0.239590 BFGS: 409 16:01:02 -233.803959 0.269491 BFGS: 410 16:01:02 -233.858389 0.349927 BFGS: 411 16:01:02 -233.937707 0.434884 BFGS: 412 16:01:03 -234.035817 0.535090 BFGS: 413 16:01:03 -234.119537 0.494079 BFGS: 414 16:01:03 -234.153111 0.776163 BFGS: 415 16:01:03 -234.173527 0.514235 BFGS: 416 16:01:03 -234.216215 0.227575 BFGS: 417 16:01:03 -234.237976 0.486696 BFGS: 418 16:01:03 -234.239016 0.434190 BFGS: 419 16:01:03 -234.239560 0.289461 BFGS: 420 16:01:03 -234.240000 0.002121 BFGS: 421 16:01:03 -234.240000 0.000656 BFGS: 422 16:01:03 -234.240000 0.000012 BFGS: 423 16:01:04 -234.240000 0.000000 BFGS: 424 16:01:04 -234.240000 0.000000 Minimization converged after 424 steps. Maximum force component: 1.90274018763148e-09 eV/Angstrom Maximum stress component: 5.940100442617095e-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 = [[8.42548167e-33 2.11598334e-32 2.83402139e-02] [1.00000000e+00 0.00000000e+00 4.71659786e-01] [6.66666667e-01 3.33333333e-01 3.61673547e-01] [6.66666667e-01 3.33333333e-01 8.04993119e-01] [3.33333333e-01 6.66666667e-01 6.95006881e-01] [3.33333333e-01 6.66666667e-01 1.38326453e-01] [0.00000000e+00 1.01119085e-16 9.71659786e-01] [3.88342398e-17 1.01119085e-16 5.28340214e-01] [6.66666667e-01 3.33333333e-01 3.04993119e-01] [6.66666667e-01 3.33333333e-01 8.61673547e-01] [3.33333333e-01 6.66666667e-01 6.38326453e-01] [3.33333333e-01 6.66666667e-01 1.95006881e-01] [9.66130780e-01 7.50745273e-01 2.69991221e-01] [2.49254727e-01 2.15385506e-01 2.69991221e-01] [7.84614494e-01 3.38692204e-02 2.69991221e-01] [7.50745273e-01 9.66130780e-01 2.30008779e-01] [2.15385506e-01 2.49254727e-01 2.30008779e-01] [3.38692204e-02 7.84614494e-01 2.30008779e-01] [6.32797446e-01 8.40786068e-02 6.03324554e-01] [9.15921393e-01 5.48718839e-01 6.03324554e-01] [4.51281161e-01 3.67202554e-01 6.03324554e-01] [4.17411940e-01 2.99464113e-01 5.63342112e-01] [8.82052173e-01 5.82588060e-01 5.63342112e-01] [7.00535887e-01 1.17947827e-01 5.63342112e-01] [2.99464113e-01 4.17411940e-01 9.36657888e-01] [5.82588060e-01 8.82052173e-01 9.36657888e-01] [1.17947827e-01 7.00535887e-01 9.36657888e-01] [8.40786068e-02 6.32797446e-01 8.96675446e-01] [5.48718839e-01 9.15921393e-01 8.96675446e-01] [3.67202554e-01 4.51281161e-01 8.96675446e-01] [3.38692204e-02 2.49254727e-01 7.30008779e-01] [7.50745273e-01 7.84614494e-01 7.30008779e-01] [2.15385506e-01 9.66130780e-01 7.30008779e-01] [2.49254727e-01 3.38692204e-02 7.69991221e-01] [7.84614494e-01 7.50745273e-01 7.69991221e-01] [9.66130780e-01 2.15385506e-01 7.69991221e-01] [7.00535887e-01 5.82588060e-01 6.33421125e-02] [4.17411940e-01 1.17947827e-01 6.33421125e-02] [8.82052173e-01 2.99464113e-01 6.33421125e-02] [9.15921393e-01 3.67202554e-01 1.03324554e-01] [4.51281161e-01 8.40786068e-02 1.03324554e-01] [6.32797446e-01 5.48718839e-01 1.03324554e-01] [3.67202554e-01 9.15921393e-01 3.96675446e-01] [8.40786068e-02 4.51281161e-01 3.96675446e-01] [5.48718839e-01 6.32797446e-01 3.96675446e-01] [5.82588060e-01 7.00535887e-01 4.36657888e-01] [1.17947827e-01 4.17411940e-01 4.36657888e-01] [2.99464113e-01 8.82052173e-01 4.36657888e-01]] cellpar = Cell([[13.29093763271775, 5.278167080425603e-18, 1.3910462362116971e-31], [-6.645468816358875, 11.510289630048186, 1.8661493062065489e-31], [1.8613405908548479e-31, 1.1048273286919302e-30, 19.40705155741775]]) forces = [[ 3.94399043e-41 1.00980772e-40 1.90274019e-09] [-5.63924023e-41 -9.36401249e-41 -1.90274019e-09] [ 3.94399043e-41 8.62994779e-41 1.90274019e-09] [-3.94399043e-41 -9.36401249e-41 -1.90274019e-09] [ 1.82492819e-41 1.08321419e-40 1.90274019e-09] [-3.20231865e-41 -9.36401249e-41 -1.90274019e-09] [-3.94399043e-41 -1.00980772e-40 -1.90274019e-09] [ 5.63924023e-41 9.36401249e-41 1.90274019e-09] [-3.94399043e-41 -8.62994779e-41 -1.90274019e-09] [ 3.94399043e-41 9.36401249e-41 1.90274019e-09] [-1.82492819e-41 -1.08321419e-40 -1.90274019e-09] [ 3.20231865e-41 9.36401249e-41 1.90274019e-09] [-3.16365599e-10 -1.82653764e-10 3.63552497e-10] [ 3.16365599e-10 -1.82653764e-10 3.63552497e-10] [ 8.75247183e-26 3.65307528e-10 3.63552497e-10] [-8.75247183e-26 -3.65307528e-10 -3.63552497e-10] [-3.16365599e-10 1.82653764e-10 -3.63552497e-10] [ 3.16365599e-10 1.82653764e-10 -3.63552497e-10] [-3.16365599e-10 -1.82653764e-10 3.63552497e-10] [ 3.16365599e-10 -1.82653764e-10 3.63552497e-10] [-3.29687998e-26 3.65307528e-10 3.63552497e-10] [ 3.29687998e-26 -3.65307528e-10 -3.63552497e-10] [-3.16365599e-10 1.82653764e-10 -3.63552497e-10] [ 3.16365599e-10 1.82653764e-10 -3.63552497e-10] [-3.16365599e-10 -1.82653764e-10 3.63552497e-10] [ 3.16365599e-10 -1.82653764e-10 3.63552497e-10] [ 5.29218716e-26 3.65307528e-10 3.63552497e-10] [-5.29218716e-26 -3.65307528e-10 -3.63552497e-10] [-3.16365599e-10 1.82653764e-10 -3.63552497e-10] [ 3.16365599e-10 1.82653764e-10 -3.63552497e-10] [ 3.16365599e-10 1.82653764e-10 -3.63552497e-10] [-3.16365599e-10 1.82653764e-10 -3.63552497e-10] [ 7.59141354e-26 -3.65307528e-10 -3.63552497e-10] [-7.59141354e-26 3.65307528e-10 3.63552497e-10] [ 3.16365599e-10 -1.82653764e-10 3.63552497e-10] [-3.16365599e-10 -1.82653764e-10 3.63552497e-10] [ 3.16365599e-10 1.82653764e-10 -3.63552497e-10] [-3.16365599e-10 1.82653764e-10 -3.63552497e-10] [-1.30470054e-25 -3.65307528e-10 -3.63552497e-10] [ 1.30470054e-25 3.65307528e-10 3.63552497e-10] [ 3.16365599e-10 -1.82653764e-10 3.63552497e-10] [-3.16365599e-10 -1.82653764e-10 3.63552497e-10] [ 3.16365599e-10 1.82653764e-10 -3.63552497e-10] [-3.16365599e-10 1.82653764e-10 -3.63552497e-10] [ 7.11940562e-27 -3.65307528e-10 -3.63552497e-10] [-7.11940562e-27 3.65307528e-10 3.63552497e-10] [ 3.16365599e-10 -1.82653764e-10 3.63552497e-10] [-3.16365599e-10 -1.82653764e-10 3.63552497e-10]] stress = [-8.63418098e-13 -8.63418098e-13 -5.94010044e-12 1.56953897e-33 -1.08740850e-32 -2.64846053e-28] 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 16:01:08 -205.001354 4.501146 BFGS: 1 16:01:08 -174.463096 38.572175 BFGS: 2 16:01:08 -205.892741 2.209205 BFGS: 3 16:01:08 -205.989759 2.525752 BFGS: 4 16:01:08 -206.293648 2.544397 BFGS: 5 16:01:09 -206.491416 2.541257 BFGS: 6 16:01:09 -206.678944 2.533140 BFGS: 7 16:01:09 -206.867418 2.520270 BFGS: 8 16:01:09 -207.057038 2.505571 BFGS: 9 16:01:09 -207.247502 2.489864 BFGS: 10 16:01:09 -207.438471 2.474247 BFGS: 11 16:01:09 -207.629698 2.461424 BFGS: 12 16:01:09 -207.821208 2.459437 BFGS: 13 16:01:09 -208.014159 2.492465 BFGS: 14 16:01:09 -208.203355 2.446395 BFGS: 15 16:01:09 -208.391668 2.396828 BFGS: 16 16:01:09 -208.579956 2.369003 BFGS: 17 16:01:09 -208.767549 2.346850 BFGS: 18 16:01:09 -208.954390 2.326676 BFGS: 19 16:01:09 -209.140399 2.307015 BFGS: 20 16:01:09 -209.325503 2.287307 BFGS: 21 16:01:09 -209.509633 2.267553 BFGS: 22 16:01:09 -209.692733 2.247771 BFGS: 23 16:01:09 -209.874761 2.227977 BFGS: 24 16:01:09 -210.055684 2.208182 BFGS: 25 16:01:09 -210.235476 2.188397 BFGS: 26 16:01:09 -210.414119 2.168630 BFGS: 27 16:01:09 -210.591601 2.148890 BFGS: 28 16:01:09 -210.767912 2.129184 BFGS: 29 16:01:09 -210.943048 2.109517 BFGS: 30 16:01:09 -211.117006 2.089895 BFGS: 31 16:01:09 -211.289787 2.070323 BFGS: 32 16:01:09 -211.461392 2.050807 BFGS: 33 16:01:09 -211.631825 2.031350 BFGS: 34 16:01:10 -211.801090 2.013497 BFGS: 35 16:01:10 -211.969192 1.997964 BFGS: 36 16:01:10 -212.136136 1.982410 BFGS: 37 16:01:10 -212.301929 1.966856 BFGS: 38 16:01:10 -212.466577 1.951320 BFGS: 39 16:01:10 -212.630088 1.935815 BFGS: 40 16:01:10 -212.792467 1.920354 BFGS: 41 16:01:10 -212.953723 1.904945 BFGS: 42 16:01:10 -213.113862 1.889597 BFGS: 43 16:01:11 -213.272891 1.874316 BFGS: 44 16:01:11 -213.430818 1.859107 BFGS: 45 16:01:11 -213.587650 1.843975 BFGS: 46 16:01:11 -213.743395 1.828924 BFGS: 47 16:01:11 -213.898058 1.813957 BFGS: 48 16:01:11 -214.051648 1.799077 BFGS: 49 16:01:11 -214.204171 1.784286 BFGS: 50 16:01:11 -214.355634 1.769587 BFGS: 51 16:01:11 -214.506045 1.754983 BFGS: 52 16:01:11 -214.655409 1.740474 BFGS: 53 16:01:11 -214.803735 1.726063 BFGS: 54 16:01:11 -214.951028 1.711751 BFGS: 55 16:01:11 -215.097295 1.697539 BFGS: 56 16:01:11 -215.242543 1.683430 BFGS: 57 16:01:11 -215.386778 1.669425 BFGS: 58 16:01:11 -215.530006 1.655524 BFGS: 59 16:01:11 -215.672235 1.641729 BFGS: 60 16:01:11 -215.813470 1.628042 BFGS: 61 16:01:11 -215.953718 1.614462 BFGS: 62 16:01:11 -216.092985 1.600992 BFGS: 63 16:01:11 -216.231276 1.587633 BFGS: 64 16:01:12 -216.368599 1.574385 BFGS: 65 16:01:12 -216.504960 1.561249 BFGS: 66 16:01:12 -216.640363 1.548226 BFGS: 67 16:01:12 -216.774816 1.535317 BFGS: 68 16:01:12 -216.908324 1.522522 BFGS: 69 16:01:12 -217.040894 1.509843 BFGS: 70 16:01:12 -217.172530 1.497279 BFGS: 71 16:01:12 -217.303239 1.484832 BFGS: 72 16:01:12 -217.433027 1.472502 BFGS: 73 16:01:12 -217.561899 1.460289 BFGS: 74 16:01:12 -217.689861 1.448193 BFGS: 75 16:01:12 -217.816919 1.436216 BFGS: 76 16:01:12 -217.943078 1.424357 BFGS: 77 16:01:12 -218.068344 1.412616 BFGS: 78 16:01:12 -218.192723 1.400994 BFGS: 79 16:01:12 -218.316219 1.389490 BFGS: 80 16:01:12 -218.438839 1.378105 BFGS: 81 16:01:12 -218.560589 1.366838 BFGS: 82 16:01:12 -218.681472 1.355689 BFGS: 83 16:01:12 -218.801496 1.344659 BFGS: 84 16:01:12 -218.920665 1.333746 BFGS: 85 16:01:12 -219.038985 1.322951 BFGS: 86 16:01:12 -219.156460 1.312273 BFGS: 87 16:01:12 -219.273097 1.301711 BFGS: 88 16:01:12 -219.388900 1.291266 BFGS: 89 16:01:12 -219.503875 1.280935 BFGS: 90 16:01:12 -219.618028 1.270720 BFGS: 91 16:01:12 -219.731362 1.260619 BFGS: 92 16:01:12 -219.843884 1.250631 BFGS: 93 16:01:12 -219.955598 1.240756 BFGS: 94 16:01:12 -220.066510 1.230993 BFGS: 95 16:01:12 -220.176625 1.221341 BFGS: 96 16:01:12 -220.285947 1.211800 BFGS: 97 16:01:12 -220.394483 1.202367 BFGS: 98 16:01:12 -220.502236 1.193042 BFGS: 99 16:01:12 -220.609212 1.183824 BFGS: 100 16:01:12 -220.715416 1.174712 BFGS: 101 16:01:12 -220.820853 1.165705 BFGS: 102 16:01:12 -220.925527 1.156802 BFGS: 103 16:01:13 -221.029445 1.148001 BFGS: 104 16:01:13 -221.132609 1.139302 BFGS: 105 16:01:13 -221.235026 1.130702 BFGS: 106 16:01:13 -221.336700 1.122201 BFGS: 107 16:01:13 -221.437636 1.113797 BFGS: 108 16:01:13 -221.537839 1.105490 BFGS: 109 16:01:13 -221.637313 1.097277 BFGS: 110 16:01:13 -221.736063 1.089158 BFGS: 111 16:01:13 -221.834094 1.081131 BFGS: 112 16:01:13 -221.931411 1.073195 BFGS: 113 16:01:13 -222.028018 1.065348 BFGS: 114 16:01:13 -222.123920 1.057589 BFGS: 115 16:01:13 -222.219121 1.049916 BFGS: 116 16:01:13 -222.313626 1.042329 BFGS: 117 16:01:13 -222.407440 1.034826 BFGS: 118 16:01:13 -222.500567 1.027405 BFGS: 119 16:01:13 -222.593011 1.020065 BFGS: 120 16:01:13 -222.684777 1.012805 BFGS: 121 16:01:13 -222.775870 1.005623 BFGS: 122 16:01:13 -222.866294 0.998517 BFGS: 123 16:01:13 -222.956053 0.991488 BFGS: 124 16:01:13 -223.045152 0.984532 BFGS: 125 16:01:13 -223.133595 0.977650 BFGS: 126 16:01:13 -223.221387 0.970839 BFGS: 127 16:01:13 -223.308531 0.964098 BFGS: 128 16:01:13 -223.395032 0.957426 BFGS: 129 16:01:13 -223.480894 0.950821 BFGS: 130 16:01:13 -223.566122 0.944283 BFGS: 131 16:01:13 -223.650720 0.937810 BFGS: 132 16:01:13 -223.734691 0.931400 BFGS: 133 16:01:13 -223.818041 0.925053 BFGS: 134 16:01:13 -223.900772 0.918768 BFGS: 135 16:01:13 -223.982891 0.912542 BFGS: 136 16:01:13 -224.064399 0.906375 BFGS: 137 16:01:13 -224.145302 0.900266 BFGS: 138 16:01:14 -224.225604 0.894214 BFGS: 139 16:01:14 -224.305308 0.888218 BFGS: 140 16:01:14 -224.384419 0.882275 BFGS: 141 16:01:14 -224.462940 0.876386 BFGS: 142 16:01:14 -224.540876 0.870549 BFGS: 143 16:01:14 -224.618231 0.864764 BFGS: 144 16:01:14 -224.695008 0.859029 BFGS: 145 16:01:14 -224.771211 0.853343 BFGS: 146 16:01:14 -224.846844 0.847705 BFGS: 147 16:01:14 -224.921912 0.842115 BFGS: 148 16:01:14 -224.996417 0.836571 BFGS: 149 16:01:14 -225.070364 0.831072 BFGS: 150 16:01:14 -225.143756 0.825618 BFGS: 151 16:01:14 -225.216598 0.820208 BFGS: 152 16:01:14 -225.288892 0.814840 BFGS: 153 16:01:14 -225.360644 0.809515 BFGS: 154 16:01:14 -225.431855 0.804231 BFGS: 155 16:01:14 -225.502531 0.798987 BFGS: 156 16:01:14 -225.572674 0.793783 BFGS: 157 16:01:14 -225.642289 0.788618 BFGS: 158 16:01:14 -225.711379 0.783491 BFGS: 159 16:01:14 -225.779947 0.778402 BFGS: 160 16:01:14 -225.847997 0.773350 BFGS: 161 16:01:14 -225.915533 0.768334 BFGS: 162 16:01:14 -225.982559 0.763353 BFGS: 163 16:01:14 -226.049077 0.758407 BFGS: 164 16:01:14 -226.115091 0.753495 BFGS: 165 16:01:14 -226.180605 0.748617 BFGS: 166 16:01:14 -226.245622 0.743773 BFGS: 167 16:01:14 -226.310146 0.738960 BFGS: 168 16:01:14 -226.374179 0.734180 BFGS: 169 16:01:14 -226.437726 0.729431 BFGS: 170 16:01:14 -226.500790 0.724713 BFGS: 171 16:01:15 -226.563374 0.720025 BFGS: 172 16:01:15 -226.625482 0.715368 BFGS: 173 16:01:15 -226.687116 0.710739 BFGS: 174 16:01:15 -226.748280 0.706140 BFGS: 175 16:01:15 -226.808978 0.701570 BFGS: 176 16:01:15 -226.869212 0.697027 BFGS: 177 16:01:15 -226.928986 0.692512 BFGS: 178 16:01:15 -226.988304 0.688024 BFGS: 179 16:01:15 -227.047167 0.683564 BFGS: 180 16:01:15 -227.105580 0.679129 BFGS: 181 16:01:15 -227.163545 0.674721 BFGS: 182 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16:01:25 -233.009286 0.230507 BFGS: 483 16:01:25 -233.012945 0.208891 BFGS: 484 16:01:25 -233.016149 0.188444 BFGS: 485 16:01:25 -233.018962 0.168989 BFGS: 486 16:01:25 -233.021428 0.159622 BFGS: 487 16:01:25 -233.023544 0.140921 BFGS: 488 16:01:25 -233.025207 0.139798 BFGS: 489 16:01:25 -233.026584 0.137680 BFGS: 490 16:01:25 -233.027675 0.134951 BFGS: 491 16:01:26 -233.028493 0.131829 BFGS: 492 16:01:26 -233.029036 0.128373 BFGS: 493 16:01:26 -233.029312 0.124585 BFGS: 494 16:01:26 -233.029368 0.122928 BFGS: 495 16:01:26 -233.029407 0.121910 BFGS: 496 16:01:26 -233.029434 0.121285 BFGS: 497 16:01:26 -233.029441 0.121247 BFGS: 498 16:01:26 -233.029445 0.121282 BFGS: 499 16:01:26 -233.029447 0.121302 BFGS: 500 16:01:26 -233.029447 0.121321 BFGS: 501 16:01:26 -233.029447 0.121321 BFGS: 502 16:01:26 -233.029448 0.121308 BFGS: 503 16:01:26 -233.029450 0.121286 BFGS: 504 16:01:26 -233.029455 0.121215 BFGS: 505 16:01:26 -233.029467 0.121086 BFGS: 506 16:01:26 -233.029500 0.120826 BFGS: 507 16:01:26 -233.029584 0.120359 BFGS: 508 16:01:26 -233.029805 0.146371 BFGS: 509 16:01:26 -233.030382 0.215504 BFGS: 510 16:01:26 -233.031456 0.288881 BFGS: 511 16:01:26 -233.033161 0.358089 BFGS: 512 16:01:26 -233.035608 0.423313 BFGS: 513 16:01:26 -233.038843 0.484448 BFGS: 514 16:01:26 -233.042871 0.541637 BFGS: 515 16:01:26 -233.047679 0.594967 BFGS: 516 16:01:26 -233.053238 0.644579 BFGS: 517 16:01:26 -233.059516 0.690604 BFGS: 518 16:01:26 -233.066476 0.733179 BFGS: 519 16:01:26 -233.074083 0.772438 BFGS: 520 16:01:26 -233.082301 0.808511 BFGS: 521 16:01:26 -233.091095 0.841521 BFGS: 522 16:01:26 -233.100430 0.871589 BFGS: 523 16:01:26 -233.110276 0.898829 BFGS: 524 16:01:26 -233.120137 0.922214 BFGS: 525 16:01:26 -233.129911 0.942008 BFGS: 526 16:01:26 -233.139608 0.958715 BFGS: 527 16:01:26 -233.149233 0.972742 BFGS: 528 16:01:26 -233.158790 0.984430 BFGS: 529 16:01:26 -233.168282 0.994063 BFGS: 530 16:01:26 -233.177710 1.001882 BFGS: 531 16:01:26 -233.187077 1.008094 BFGS: 532 16:01:26 -233.196381 1.012877 BFGS: 533 16:01:26 -233.205624 1.016385 BFGS: 534 16:01:26 -233.214806 1.018754 BFGS: 535 16:01:26 -233.223926 1.020103 BFGS: 536 16:01:27 -233.232984 1.020536 BFGS: 537 16:01:27 -233.241979 1.020148 BFGS: 538 16:01:27 -233.250912 1.019021 BFGS: 539 16:01:27 -233.259781 1.017229 BFGS: 540 16:01:27 -233.268586 1.014839 BFGS: 541 16:01:27 -233.277328 1.011911 BFGS: 542 16:01:27 -233.286004 1.008497 BFGS: 543 16:01:27 -233.294616 1.004646 BFGS: 544 16:01:27 -233.303163 1.000403 BFGS: 545 16:01:27 -233.311644 0.995805 BFGS: 546 16:01:27 -233.320060 0.990889 BFGS: 547 16:01:27 -233.328410 0.985688 BFGS: 548 16:01:27 -233.336694 0.980229 BFGS: 549 16:01:27 -233.344912 0.974541 BFGS: 550 16:01:27 -233.353063 0.968646 BFGS: 551 16:01:27 -233.361149 0.962567 BFGS: 552 16:01:27 -233.369169 0.956324 BFGS: 553 16:01:27 -233.377122 0.949934 BFGS: 554 16:01:27 -233.385010 0.943415 BFGS: 555 16:01:27 -233.392832 0.936782 BFGS: 556 16:01:27 -233.400589 0.930048 BFGS: 557 16:01:27 -233.408280 0.923225 BFGS: 558 16:01:27 -233.415906 0.916326 BFGS: 559 16:01:27 -233.423467 0.909360 BFGS: 560 16:01:27 -233.430963 0.902338 BFGS: 561 16:01:27 -233.438395 0.895267 BFGS: 562 16:01:27 -233.445763 0.888157 BFGS: 563 16:01:27 -233.453068 0.881014 BFGS: 564 16:01:27 -233.460309 0.873845 BFGS: 565 16:01:27 -233.467486 0.866657 BFGS: 566 16:01:27 -233.474602 0.859456 BFGS: 567 16:01:27 -233.481655 0.852248 BFGS: 568 16:01:27 -233.488646 0.845037 BFGS: 569 16:01:27 -233.495581 0.837777 BFGS: 570 16:01:27 -233.502537 0.827377 BFGS: 571 16:01:27 -233.510169 0.782216 BFGS: 572 16:01:28 -233.516462 0.823187 BFGS: 573 16:01:28 -233.522998 0.856987 BFGS: 574 16:01:28 -233.529623 0.877623 BFGS: 575 16:01:28 -233.536312 0.889892 BFGS: 576 16:01:28 -233.543022 0.895321 BFGS: 577 16:01:28 -233.549725 0.895860 BFGS: 578 16:01:28 -233.556403 0.892683 BFGS: 579 16:01:28 -233.563039 0.886812 BFGS: 580 16:01:28 -233.569621 0.878976 BFGS: 581 16:01:28 -233.576142 0.869742 BFGS: 582 16:01:28 -233.582596 0.859529 BFGS: 583 16:01:28 -233.588979 0.848647 BFGS: 584 16:01:28 -233.595289 0.837326 BFGS: 585 16:01:28 -233.601524 0.825733 BFGS: 586 16:01:28 -233.607684 0.813989 BFGS: 587 16:01:28 -233.613768 0.802184 BFGS: 588 16:01:28 -233.619778 0.790378 BFGS: 589 16:01:28 -233.625713 0.778618 BFGS: 590 16:01:28 -233.631575 0.766935 BFGS: 591 16:01:28 -233.637365 0.755350 BFGS: 592 16:01:28 -233.643083 0.743877 BFGS: 593 16:01:28 -233.648733 0.732527 BFGS: 594 16:01:28 -233.654315 0.721306 BFGS: 595 16:01:28 -233.659833 0.710217 BFGS: 596 16:01:28 -233.665290 0.699259 BFGS: 597 16:01:28 -233.670688 0.688421 BFGS: 598 16:01:28 -233.676034 0.677672 BFGS: 599 16:01:28 -233.681329 0.666942 BFGS: 600 16:01:28 -233.686573 0.656079 BFGS: 601 16:01:28 -233.691755 0.644718 BFGS: 602 16:01:29 -233.696887 0.631722 BFGS: 603 16:01:29 -233.702052 0.620958 BFGS: 604 16:01:29 -233.708461 0.585845 BFGS: 605 16:01:29 -233.715752 0.536616 BFGS: 606 16:01:29 -233.724289 0.467992 BFGS: 607 16:01:29 -233.734293 0.406751 BFGS: 608 16:01:29 -233.747702 0.322484 BFGS: 609 16:01:29 -233.760394 0.296330 BFGS: 610 16:01:29 -233.780623 0.211420 BFGS: 611 16:01:29 -233.803249 0.209618 BFGS: 612 16:01:29 -233.831774 0.251253 BFGS: 613 16:01:29 -233.865185 0.293617 BFGS: 614 16:01:29 -233.905146 0.333216 BFGS: 615 16:01:29 -233.951144 0.358318 BFGS: 616 16:01:29 -233.998105 0.312696 BFGS: 617 16:01:29 -234.037374 0.363780 BFGS: 618 16:01:29 -234.082417 0.400315 BFGS: 619 16:01:29 -234.130256 0.412017 BFGS: 620 16:01:29 -234.175553 0.371785 BFGS: 621 16:01:29 -234.212841 0.280288 BFGS: 622 16:01:29 -234.234821 0.112753 BFGS: 623 16:01:29 -234.232398 0.185840 BFGS: 624 16:01:29 -234.239899 0.120818 BFGS: 625 16:01:29 -234.239958 0.063542 BFGS: 626 16:01:29 -234.239985 0.040646 BFGS: 627 16:01:29 -234.240000 0.000596 BFGS: 628 16:01:29 -234.240000 0.000030 BFGS: 629 16:01:30 -234.240000 0.000000 BFGS: 630 16:01:30 -234.240000 0.000000 Minimization converged after 630 steps. Maximum force component: 3.444000640229207e-11 eV/Angstrom Maximum stress component: 2.927487494569077e-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 9.71889933e-01] [4.04180308e-17 9.58354518e-17 5.28110067e-01] [6.66666667e-01 3.33333333e-01 3.05223267e-01] [6.66666667e-01 3.33333333e-01 8.61443400e-01] [3.33333333e-01 6.66666667e-01 6.38556600e-01] [3.33333333e-01 6.66666667e-01 1.94776733e-01] [1.79897864e-16 3.04826159e-16 2.81100668e-02] [1.43809785e-16 2.17650610e-16 4.71889933e-01] [6.66666667e-01 3.33333333e-01 3.61443400e-01] [6.66666667e-01 3.33333333e-01 8.05223267e-01] [3.33333333e-01 6.66666667e-01 6.94776733e-01] [3.33333333e-01 6.66666667e-01 1.38556600e-01] [7.51089558e-01 9.65711785e-01 7.30424622e-01] [3.42882147e-02 7.85377773e-01 7.30424622e-01] [2.14622227e-01 2.48910442e-01 7.30424622e-01] [9.65711785e-01 7.51089558e-01 7.69575378e-01] [7.85377773e-01 3.42882147e-02 7.69575378e-01] [2.48910442e-01 2.14622227e-01 7.69575378e-01] [4.17756225e-01 2.99045119e-01 6.37579549e-02] [7.00954881e-01 1.18711106e-01 6.37579549e-02] [8.81288894e-01 5.82243775e-01 6.37579549e-02] [6.32378452e-01 8.44228917e-02 1.02908712e-01] [4.52044440e-01 3.67621548e-01 1.02908712e-01] [9.15577108e-01 5.47955560e-01 1.02908712e-01] [8.44228917e-02 6.32378452e-01 3.97091288e-01] [3.67621548e-01 4.52044440e-01 3.97091288e-01] [5.47955560e-01 9.15577108e-01 3.97091288e-01] [2.99045119e-01 4.17756225e-01 4.36242045e-01] [1.18711106e-01 7.00954881e-01 4.36242045e-01] [5.82243775e-01 8.81288894e-01 4.36242045e-01] [2.48910442e-01 3.42882147e-02 2.69575378e-01] [9.65711785e-01 2.14622227e-01 2.69575378e-01] [7.85377773e-01 7.51089558e-01 2.69575378e-01] [3.42882147e-02 2.48910442e-01 2.30424622e-01] [2.14622227e-01 9.65711785e-01 2.30424622e-01] [7.51089558e-01 7.85377773e-01 2.30424622e-01] [9.15577108e-01 3.67621548e-01 6.02908712e-01] [6.32378452e-01 5.47955560e-01 6.02908712e-01] [4.52044440e-01 8.44228917e-02 6.02908712e-01] [7.00954881e-01 5.82243775e-01 5.63757955e-01] [8.81288894e-01 2.99045119e-01 5.63757955e-01] [4.17756225e-01 1.18711106e-01 5.63757955e-01] [5.82243775e-01 7.00954881e-01 9.36242045e-01] [2.99045119e-01 8.81288894e-01 9.36242045e-01] [1.18711106e-01 4.17756225e-01 9.36242045e-01] [3.67621548e-01 9.15577108e-01 8.97091288e-01] [5.47955560e-01 6.32378452e-01 8.97091288e-01] [8.44228917e-02 4.52044440e-01 8.97091288e-01]] cellpar = Cell([[13.292664870385783, -1.7644148872542256e-16, -4.716608513876883e-16], [-6.646332435192892, 11.511785461747076, -7.963394454635703e-16], [5.407248481992743e-16, 7.297094062024985e-16, 19.56594397150982]]) forces = [[-9.51784757e-28 -1.28443568e-27 -3.44400064e-11] [ 9.51784757e-28 1.28443568e-27 3.44400064e-11] [-9.51784757e-28 -1.28443568e-27 -3.44400064e-11] [ 9.51784757e-28 1.28443568e-27 3.44400064e-11] [-9.51784757e-28 -1.28443568e-27 -3.44400064e-11] [ 9.51784757e-28 1.28443568e-27 3.44400064e-11] [ 9.51784757e-28 1.28443568e-27 3.44400064e-11] [-9.51784757e-28 -1.28443568e-27 -3.44400064e-11] [ 9.51784757e-28 1.28443568e-27 3.44400064e-11] [-9.51784757e-28 -1.28443568e-27 -3.44400064e-11] [ 9.51784757e-28 1.28443568e-27 3.44400064e-11] [-9.51784757e-28 -1.28443568e-27 -3.44400064e-11] [ 6.15664030e-28 1.23364593e-11 1.19703753e-11] [-1.06836872e-11 -6.16822967e-12 1.19703753e-11] [ 1.06836872e-11 -6.16822967e-12 1.19703753e-11] [ 1.06836872e-11 6.16822967e-12 -1.19703753e-11] [-6.15664030e-28 -1.23364593e-11 -1.19703753e-11] [-1.06836872e-11 6.16822967e-12 -1.19703753e-11] [-7.26552116e-28 1.23364593e-11 1.19703753e-11] [-1.06836872e-11 -6.16822967e-12 1.19703753e-11] [ 1.06836872e-11 -6.16822967e-12 1.19703753e-11] [ 1.06836872e-11 6.16822967e-12 -1.19703753e-11] [ 7.26552116e-28 -1.23364593e-11 -1.19703753e-11] [-1.06836872e-11 6.16822967e-12 -1.19703753e-11] [-3.68435540e-27 1.23364593e-11 1.19703753e-11] [-1.06836872e-11 -6.16822967e-12 1.19703753e-11] [ 1.06836872e-11 -6.16822967e-12 1.19703753e-11] [ 1.06836872e-11 6.16822967e-12 -1.19703753e-11] [ 3.68435540e-27 -1.23364593e-11 -1.19703753e-11] [-1.06836872e-11 6.16822967e-12 -1.19703753e-11] [ 9.99923104e-28 -1.23364593e-11 -1.19703753e-11] [ 1.06836872e-11 6.16822967e-12 -1.19703753e-11] [-1.06836872e-11 6.16822967e-12 -1.19703753e-11] [-1.06836872e-11 -6.16822967e-12 1.19703753e-11] [-9.99923104e-28 1.23364593e-11 1.19703753e-11] [ 1.06836872e-11 -6.16822967e-12 1.19703753e-11] [-1.42345760e-27 -1.23364593e-11 -1.19703753e-11] [ 1.06836872e-11 6.16822967e-12 -1.19703753e-11] [-1.06836872e-11 6.16822967e-12 -1.19703753e-11] [-1.06836872e-11 -6.16822967e-12 1.19703753e-11] [ 1.42345760e-27 1.23364593e-11 1.19703753e-11] [ 1.06836872e-11 -6.16822967e-12 1.19703753e-11] [ 7.26552116e-28 -1.23364593e-11 -1.19703753e-11] [ 1.06836872e-11 6.16822967e-12 -1.19703753e-11] [-1.06836872e-11 6.16822967e-12 -1.19703753e-11] [-1.06836872e-11 -6.16822967e-12 1.19703753e-11] [-7.26552116e-28 1.23364593e-11 1.19703753e-11] [ 1.06836872e-11 -6.16822967e-12 1.19703753e-11]] stress = [ 2.92748749e-14 2.92748749e-14 -2.07920276e-14 2.22166280e-30 2.72697300e-31 1.14670831e-29] energy per atom = -4.88000000000002 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0