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 21:16:24 -211.179416 4.148808 BFGS: 1 21:16:24 -179.552366 39.315262 BFGS: 2 21:16:24 -211.904617 2.098253 BFGS: 3 21:16:24 -211.936254 2.674092 BFGS: 4 21:16:24 -212.198630 2.153348 BFGS: 5 21:16:24 -212.360405 1.958928 BFGS: 6 21:16:24 -212.532936 1.856164 BFGS: 7 21:16:24 -212.698952 1.790167 BFGS: 8 21:16:24 -212.862648 1.741152 BFGS: 9 21:16:24 -213.025070 1.702081 BFGS: 10 21:16:24 -213.186549 1.669608 BFGS: 11 21:16:24 -213.347195 1.641847 BFGS: 12 21:16:24 -213.507028 1.617599 BFGS: 13 21:16:24 -213.666034 1.596044 BFGS: 14 21:16:24 -213.824184 1.576589 BFGS: 15 21:16:24 -213.981447 1.558788 BFGS: 16 21:16:24 -214.137792 1.542301 BFGS: 17 21:16:24 -214.293191 1.526861 BFGS: 18 21:16:24 -214.447623 1.512256 BFGS: 19 21:16:24 -214.601158 1.502433 BFGS: 20 21:16:24 -214.757726 1.553014 BFGS: 21 21:16:24 -214.906694 1.490612 BFGS: 22 21:16:24 -215.059305 1.476032 BFGS: 23 21:16:24 -215.209069 1.469389 BFGS: 24 21:16:24 -215.357488 1.462838 BFGS: 25 21:16:24 -215.504592 1.455527 BFGS: 26 21:16:24 -215.650424 1.447550 BFGS: 27 21:16:24 -215.795026 1.439042 BFGS: 28 21:16:24 -215.938431 1.430110 BFGS: 29 21:16:24 -216.080666 1.420840 BFGS: 30 21:16:25 -216.221754 1.411301 BFGS: 31 21:16:25 -216.361715 1.401550 BFGS: 32 21:16:25 -216.500568 1.391632 BFGS: 33 21:16:25 -216.638328 1.381583 BFGS: 34 21:16:25 -216.775009 1.371433 BFGS: 35 21:16:25 -216.910624 1.361205 BFGS: 36 21:16:25 -217.045185 1.350919 BFGS: 37 21:16:25 -217.178703 1.340591 BFGS: 38 21:16:25 -217.311190 1.330233 BFGS: 39 21:16:25 -217.442655 1.319855 BFGS: 40 21:16:25 -217.573107 1.309466 BFGS: 41 21:16:25 -217.702556 1.299072 BFGS: 42 21:16:25 -217.831012 1.288680 BFGS: 43 21:16:25 -217.958482 1.278294 BFGS: 44 21:16:25 -218.084975 1.267917 BFGS: 45 21:16:25 -218.210499 1.257554 BFGS: 46 21:16:25 -218.335063 1.247207 BFGS: 47 21:16:25 -218.458675 1.236878 BFGS: 48 21:16:25 -218.581341 1.226570 BFGS: 49 21:16:25 -218.703070 1.216284 BFGS: 50 21:16:25 -218.823870 1.206023 BFGS: 51 21:16:25 -218.943747 1.195787 BFGS: 52 21:16:25 -219.062709 1.185579 BFGS: 53 21:16:25 -219.180763 1.175399 BFGS: 54 21:16:25 -219.297916 1.165250 BFGS: 55 21:16:25 -219.414176 1.155133 BFGS: 56 21:16:25 -219.529548 1.145048 BFGS: 57 21:16:25 -219.644041 1.134997 BFGS: 58 21:16:25 -219.757660 1.124981 BFGS: 59 21:16:25 -219.870412 1.115002 BFGS: 60 21:16:25 -219.982305 1.105061 BFGS: 61 21:16:25 -220.093344 1.095159 BFGS: 62 21:16:25 -220.203536 1.085298 BFGS: 63 21:16:25 -220.312887 1.075478 BFGS: 64 21:16:25 -220.421404 1.065701 BFGS: 65 21:16:25 -220.529094 1.055968 BFGS: 66 21:16:25 -220.635961 1.046280 BFGS: 67 21:16:25 -220.742013 1.036639 BFGS: 68 21:16:25 -220.847256 1.027046 BFGS: 69 21:16:25 -220.951695 1.017502 BFGS: 70 21:16:25 -221.055337 1.008009 BFGS: 71 21:16:25 -221.158188 0.998567 BFGS: 72 21:16:26 -221.260253 0.989178 BFGS: 73 21:16:26 -221.361539 0.979843 BFGS: 74 21:16:26 -221.462052 0.970564 BFGS: 75 21:16:26 -221.561797 0.961341 BFGS: 76 21:16:26 -221.660779 0.952175 BFGS: 77 21:16:26 -221.759006 0.943068 BFGS: 78 21:16:26 -221.856482 0.934022 BFGS: 79 21:16:26 -221.953213 0.925036 BFGS: 80 21:16:26 -222.049205 0.916112 BFGS: 81 21:16:26 -222.144463 0.907252 BFGS: 82 21:16:26 -222.238994 0.898455 BFGS: 83 21:16:26 -222.332801 0.889724 BFGS: 84 21:16:26 -222.425892 0.881059 BFGS: 85 21:16:26 -222.518271 0.872461 BFGS: 86 21:16:26 -222.609944 0.863930 BFGS: 87 21:16:26 -222.700916 0.855469 BFGS: 88 21:16:26 -222.791193 0.847077 BFGS: 89 21:16:26 -222.880780 0.838756 BFGS: 90 21:16:26 -222.969682 0.830505 BFGS: 91 21:16:26 -223.057904 0.822327 BFGS: 92 21:16:26 -223.145453 0.814220 BFGS: 93 21:16:26 -223.232332 0.806187 BFGS: 94 21:16:26 -223.318548 0.798227 BFGS: 95 21:16:26 -223.404105 0.790342 BFGS: 96 21:16:26 -223.489008 0.782531 BFGS: 97 21:16:26 -223.573263 0.774795 BFGS: 98 21:16:26 -223.656875 0.767134 BFGS: 99 21:16:26 -223.739848 0.759549 BFGS: 100 21:16:26 -223.822188 0.752040 BFGS: 101 21:16:26 -223.903900 0.744607 BFGS: 102 21:16:26 -223.984988 0.737251 BFGS: 103 21:16:26 -224.065458 0.729971 BFGS: 104 21:16:26 -224.145315 0.722768 BFGS: 105 21:16:26 -224.224562 0.715641 BFGS: 106 21:16:26 -224.303206 0.708592 BFGS: 107 21:16:26 -224.381250 0.701618 BFGS: 108 21:16:26 -224.458701 0.694722 BFGS: 109 21:16:26 -224.535561 0.687902 BFGS: 110 21:16:26 -224.611837 0.681158 BFGS: 111 21:16:26 -224.687532 0.674490 BFGS: 112 21:16:26 -224.762652 0.667898 BFGS: 113 21:16:26 -224.837200 0.661382 BFGS: 114 21:16:27 -224.911182 0.654941 BFGS: 115 21:16:27 -224.984602 0.648576 BFGS: 116 21:16:27 -225.057465 0.642284 BFGS: 117 21:16:27 -225.129774 0.636067 BFGS: 118 21:16:27 -225.201535 0.629924 BFGS: 119 21:16:27 -225.272751 0.623853 BFGS: 120 21:16:27 -225.343428 0.617856 BFGS: 121 21:16:27 -225.413569 0.611930 BFGS: 122 21:16:27 -225.483178 0.606076 BFGS: 123 21:16:27 -225.552260 0.600293 BFGS: 124 21:16:27 -225.620820 0.594580 BFGS: 125 21:16:27 -225.688860 0.588937 BFGS: 126 21:16:27 -225.756386 0.583363 BFGS: 127 21:16:27 -225.823401 0.577857 BFGS: 128 21:16:27 -225.889910 0.572419 BFGS: 129 21:16:27 -225.955916 0.567047 BFGS: 130 21:16:27 -226.021424 0.561742 BFGS: 131 21:16:27 -226.086437 0.556502 BFGS: 132 21:16:27 -226.150959 0.551326 BFGS: 133 21:16:27 -226.214995 0.546214 BFGS: 134 21:16:27 -226.278547 0.541165 BFGS: 135 21:16:27 -226.341620 0.536178 BFGS: 136 21:16:27 -226.404218 0.531253 BFGS: 137 21:16:27 -226.466344 0.526388 BFGS: 138 21:16:27 -226.528002 0.521583 BFGS: 139 21:16:27 -226.589195 0.516837 BFGS: 140 21:16:27 -226.649928 0.512149 BFGS: 141 21:16:27 -226.710203 0.507518 BFGS: 142 21:16:27 -226.770025 0.502943 BFGS: 143 21:16:27 -226.829396 0.498424 BFGS: 144 21:16:27 -226.888321 0.493960 BFGS: 145 21:16:27 -226.946802 0.489549 BFGS: 146 21:16:27 -227.004843 0.485192 BFGS: 147 21:16:27 -227.062448 0.480887 BFGS: 148 21:16:27 -227.119620 0.476633 BFGS: 149 21:16:27 -227.176361 0.472430 BFGS: 150 21:16:27 -227.232676 0.468277 BFGS: 151 21:16:27 -227.288568 0.464173 BFGS: 152 21:16:27 -227.344040 0.460117 BFGS: 153 21:16:27 -227.399094 0.456109 BFGS: 154 21:16:27 -227.453735 0.452672 BFGS: 155 21:16:27 -227.507964 0.449348 BFGS: 156 21:16:28 -227.561786 0.446042 BFGS: 157 21:16:28 -227.615204 0.442754 BFGS: 158 21:16:28 -227.668220 0.439484 BFGS: 159 21:16:28 -227.720837 0.436231 BFGS: 160 21:16:28 -227.773059 0.432996 BFGS: 161 21:16:28 -227.824888 0.429779 BFGS: 162 21:16:28 -227.876327 0.426580 BFGS: 163 21:16:28 -227.927379 0.423398 BFGS: 164 21:16:28 -227.978047 0.420235 BFGS: 165 21:16:28 -228.028334 0.417090 BFGS: 166 21:16:28 -228.078242 0.413962 BFGS: 167 21:16:28 -228.127775 0.410853 BFGS: 168 21:16:28 -228.176934 0.407761 BFGS: 169 21:16:28 -228.225724 0.404687 BFGS: 170 21:16:28 -228.274146 0.401632 BFGS: 171 21:16:28 -228.322203 0.398594 BFGS: 172 21:16:28 -228.369898 0.395574 BFGS: 173 21:16:28 -228.417233 0.392573 BFGS: 174 21:16:28 -228.464212 0.389589 BFGS: 175 21:16:28 -228.510836 0.386623 BFGS: 176 21:16:28 -228.557109 0.383676 BFGS: 177 21:16:28 -228.603033 0.380751 BFGS: 178 21:16:28 -228.648613 0.377851 BFGS: 179 21:16:28 -228.693853 0.374981 BFGS: 180 21:16:28 -228.738760 0.372146 BFGS: 181 21:16:28 -228.783337 0.369350 BFGS: 182 21:16:28 -228.827591 0.366598 BFGS: 183 21:16:28 -228.871528 0.363895 BFGS: 184 21:16:28 -228.915154 0.361242 BFGS: 185 21:16:28 -228.958472 0.358641 BFGS: 186 21:16:28 -229.001488 0.356094 BFGS: 187 21:16:28 -229.044204 0.353598 BFGS: 188 21:16:28 -229.086622 0.351148 BFGS: 189 21:16:28 -229.128743 0.348735 BFGS: 190 21:16:28 -229.170563 0.346347 BFGS: 191 21:16:28 -229.212078 0.343965 BFGS: 192 21:16:28 -229.253278 0.341565 BFGS: 193 21:16:28 -229.294149 0.339115 BFGS: 194 21:16:28 -229.334674 0.336573 BFGS: 195 21:16:28 -229.374830 0.333890 BFGS: 196 21:16:28 -229.414587 0.331027 BFGS: 197 21:16:28 -229.454008 0.328209 BFGS: 198 21:16:29 -229.493103 0.325640 BFGS: 199 21:16:29 -229.531912 0.323010 BFGS: 200 21:16:29 -229.570423 0.320427 BFGS: 201 21:16:29 -229.608644 0.317854 BFGS: 202 21:16:29 -229.646575 0.315302 BFGS: 203 21:16:29 -229.684217 0.312769 BFGS: 204 21:16:29 -229.721573 0.310254 BFGS: 205 21:16:29 -229.758645 0.307758 BFGS: 206 21:16:29 -229.795435 0.305280 BFGS: 207 21:16:29 -229.831945 0.302820 BFGS: 208 21:16:29 -229.868176 0.300379 BFGS: 209 21:16:29 -229.904131 0.297955 BFGS: 210 21:16:29 -229.939812 0.295549 BFGS: 211 21:16:29 -229.975219 0.293161 BFGS: 212 21:16:29 -230.010356 0.290791 BFGS: 213 21:16:29 -230.045224 0.288438 BFGS: 214 21:16:29 -230.079824 0.286103 BFGS: 215 21:16:29 -230.114160 0.283784 BFGS: 216 21:16:29 -230.148232 0.281483 BFGS: 217 21:16:29 -230.182042 0.279199 BFGS: 218 21:16:29 -230.215592 0.276932 BFGS: 219 21:16:29 -230.248885 0.274681 BFGS: 220 21:16:29 -230.281921 0.272448 BFGS: 221 21:16:29 -230.314703 0.270230 BFGS: 222 21:16:29 -230.347232 0.268029 BFGS: 223 21:16:29 -230.379510 0.265845 BFGS: 224 21:16:29 -230.411538 0.263676 BFGS: 225 21:16:29 -230.443320 0.261524 BFGS: 226 21:16:29 -230.474855 0.259387 BFGS: 227 21:16:29 -230.506147 0.257267 BFGS: 228 21:16:29 -230.537196 0.255162 BFGS: 229 21:16:29 -230.568005 0.253072 BFGS: 230 21:16:29 -230.598575 0.250998 BFGS: 231 21:16:29 -230.628907 0.248940 BFGS: 232 21:16:29 -230.659004 0.246897 BFGS: 233 21:16:29 -230.688867 0.244869 BFGS: 234 21:16:29 -230.718497 0.242856 BFGS: 235 21:16:29 -230.747897 0.240858 BFGS: 236 21:16:29 -230.777068 0.238875 BFGS: 237 21:16:29 -230.806012 0.236906 BFGS: 238 21:16:29 -230.834729 0.234952 BFGS: 239 21:16:29 -230.863223 0.233013 BFGS: 240 21:16:29 -230.891494 0.231088 BFGS: 241 21:16:30 -230.919543 0.229178 BFGS: 242 21:16:30 -230.947374 0.227281 BFGS: 243 21:16:30 -230.974986 0.225399 BFGS: 244 21:16:30 -231.002382 0.223531 BFGS: 245 21:16:30 -231.029563 0.221677 BFGS: 246 21:16:30 -231.056531 0.219837 BFGS: 247 21:16:30 -231.083288 0.218010 BFGS: 248 21:16:30 -231.109834 0.216197 BFGS: 249 21:16:30 -231.136171 0.214398 BFGS: 250 21:16:30 -231.162301 0.212612 BFGS: 251 21:16:30 -231.188225 0.210839 BFGS: 252 21:16:30 -231.213945 0.209079 BFGS: 253 21:16:30 -231.239462 0.207333 BFGS: 254 21:16:30 -231.264778 0.205600 BFGS: 255 21:16:30 -231.289893 0.203880 BFGS: 256 21:16:30 -231.314811 0.202172 BFGS: 257 21:16:30 -231.339531 0.200478 BFGS: 258 21:16:30 -231.364057 0.198830 BFGS: 259 21:16:30 -231.388403 0.197453 BFGS: 260 21:16:30 -231.412611 0.196659 BFGS: 261 21:16:30 -231.436754 0.196742 BFGS: 262 21:16:30 -231.460933 0.197990 BFGS: 263 21:16:30 -231.485302 0.200554 BFGS: 264 21:16:30 -231.510039 0.204713 BFGS: 265 21:16:30 -231.535367 0.210726 BFGS: 266 21:16:30 -231.561554 0.218878 BFGS: 267 21:16:30 -231.588925 0.229463 BFGS: 268 21:16:30 -231.617884 0.242789 BFGS: 269 21:16:30 -231.648928 0.259157 BFGS: 270 21:16:30 -231.682683 0.278809 BFGS: 271 21:16:30 -231.719921 0.301810 BFGS: 272 21:16:30 -231.761561 0.327783 BFGS: 273 21:16:30 -231.808570 0.355363 BFGS: 274 21:16:30 -231.861641 0.381207 BFGS: 275 21:16:30 -231.920395 0.398506 BFGS: 276 21:16:30 -231.982136 0.394390 BFGS: 277 21:16:30 -232.041576 0.349915 BFGS: 278 21:16:30 -232.090675 0.251921 BFGS: 279 21:16:30 -232.121542 0.274420 BFGS: 280 21:16:30 -232.178975 0.800834 BFGS: 281 21:16:30 -232.244857 3.293931 BFGS: 282 21:16:30 -232.320926 1.519487 BFGS: 283 21:16:30 -232.478581 0.770985 BFGS: 284 21:16:31 -232.462798 1.649402 BFGS: 285 21:16:31 -232.503887 0.308177 BFGS: 286 21:16:31 -232.509386 0.195578 BFGS: 287 21:16:31 -232.506982 0.793250 BFGS: 288 21:16:31 -232.513453 0.130578 BFGS: 289 21:16:31 -232.514768 0.132802 BFGS: 290 21:16:31 -232.515713 0.193875 BFGS: 291 21:16:31 -232.519036 0.401917 BFGS: 292 21:16:31 -232.526949 0.667740 BFGS: 293 21:16:31 -232.535029 0.811646 BFGS: 294 21:16:31 -232.543583 0.900853 BFGS: 295 21:16:31 -232.552541 0.960479 BFGS: 296 21:16:31 -232.561808 1.001834 BFGS: 297 21:16:31 -232.571307 1.030787 BFGS: 298 21:16:31 -232.580974 1.050728 BFGS: 299 21:16:31 -232.590760 1.063789 BFGS: 300 21:16:31 -232.600622 1.071404 BFGS: 301 21:16:31 -232.610523 1.074598 BFGS: 302 21:16:31 -232.620433 1.074138 BFGS: 303 21:16:31 -232.630322 1.070620 BFGS: 304 21:16:31 -232.640168 1.064521 BFGS: 305 21:16:31 -232.649947 1.056234 BFGS: 306 21:16:31 -232.659641 1.046090 BFGS: 307 21:16:31 -232.669234 1.034366 BFGS: 308 21:16:31 -232.678711 1.021303 BFGS: 309 21:16:31 -232.688060 1.007108 BFGS: 310 21:16:31 -232.697269 0.991958 BFGS: 311 21:16:31 -232.706331 0.976226 BFGS: 312 21:16:31 -232.715238 0.961747 BFGS: 313 21:16:31 -232.723985 0.946366 BFGS: 314 21:16:31 -232.732565 0.930238 BFGS: 315 21:16:31 -232.740976 0.913499 BFGS: 316 21:16:31 -232.749215 0.896262 BFGS: 317 21:16:31 -232.757281 0.878627 BFGS: 318 21:16:31 -232.765171 0.860676 BFGS: 319 21:16:31 -232.772885 0.842479 BFGS: 320 21:16:31 -232.780423 0.824098 BFGS: 321 21:16:31 -232.787786 0.805583 BFGS: 322 21:16:31 -232.794973 0.786979 BFGS: 323 21:16:31 -232.801988 0.768321 BFGS: 324 21:16:31 -232.808829 0.749641 BFGS: 325 21:16:31 -232.815500 0.730965 BFGS: 326 21:16:32 -232.822002 0.712315 BFGS: 327 21:16:32 -232.828337 0.693710 BFGS: 328 21:16:32 -232.834506 0.675164 BFGS: 329 21:16:32 -232.840513 0.656691 BFGS: 330 21:16:32 -232.846359 0.638301 BFGS: 331 21:16:32 -232.852047 0.620001 BFGS: 332 21:16:32 -232.857579 0.601799 BFGS: 333 21:16:32 -232.862958 0.583700 BFGS: 334 21:16:32 -232.868186 0.565707 BFGS: 335 21:16:32 -232.873266 0.547823 BFGS: 336 21:16:32 -232.878200 0.530052 BFGS: 337 21:16:32 -232.882992 0.512393 BFGS: 338 21:16:32 -232.887643 0.494848 BFGS: 339 21:16:32 -232.892158 0.477416 BFGS: 340 21:16:32 -232.896537 0.460098 BFGS: 341 21:16:32 -232.900785 0.443267 BFGS: 342 21:16:32 -232.904904 0.427384 BFGS: 343 21:16:32 -232.908898 0.411669 BFGS: 344 21:16:32 -232.912838 0.395806 BFGS: 345 21:16:32 -232.917035 0.380814 BFGS: 346 21:16:32 -232.922436 0.357129 BFGS: 347 21:16:32 -232.930101 0.320212 BFGS: 348 21:16:32 -232.941188 0.271528 BFGS: 349 21:16:32 -232.957194 0.215574 BFGS: 350 21:16:32 -232.980200 0.244123 BFGS: 351 21:16:32 -233.013042 0.291284 BFGS: 352 21:16:32 -233.058935 0.342942 BFGS: 353 21:16:32 -233.119031 0.380155 BFGS: 354 21:16:32 -233.183038 0.359217 BFGS: 355 21:16:32 -233.229398 0.215296 BFGS: 356 21:16:32 -233.233820 0.129017 BFGS: 357 21:16:32 -233.235498 0.127779 BFGS: 358 21:16:32 -233.214363 0.305049 BFGS: 359 21:16:32 -233.240597 0.095812 BFGS: 360 21:16:32 -233.242702 0.109613 BFGS: 361 21:16:32 -233.255336 0.295159 BFGS: 362 21:16:32 -233.266962 0.460492 BFGS: 363 21:16:32 -233.278236 0.589464 BFGS: 364 21:16:32 -233.289309 0.692066 BFGS: 365 21:16:32 -233.300231 0.774519 BFGS: 366 21:16:32 -233.311024 0.841143 BFGS: 367 21:16:32 -233.321696 0.895136 BFGS: 368 21:16:32 -233.332250 0.938954 BFGS: 369 21:16:33 -233.342691 0.974521 BFGS: 370 21:16:33 -233.353021 1.003366 BFGS: 371 21:16:33 -233.363244 1.026709 BFGS: 372 21:16:33 -233.373366 1.045529 BFGS: 373 21:16:33 -233.383392 1.060610 BFGS: 374 21:16:33 -233.393329 1.072583 BFGS: 375 21:16:33 -233.403183 1.081955 BFGS: 376 21:16:33 -233.412962 1.089134 BFGS: 377 21:16:33 -233.422673 1.094451 BFGS: 378 21:16:33 -233.432321 1.098175 BFGS: 379 21:16:33 -233.441913 1.100526 BFGS: 380 21:16:33 -233.451456 1.101685 BFGS: 381 21:16:33 -233.460954 1.101800 BFGS: 382 21:16:33 -233.470415 1.100997 BFGS: 383 21:16:33 -233.479843 1.099378 BFGS: 384 21:16:33 -233.489243 1.097031 BFGS: 385 21:16:33 -233.498621 1.094026 BFGS: 386 21:16:33 -233.507984 1.090422 BFGS: 387 21:16:33 -233.517330 1.086202 BFGS: 388 21:16:33 -233.526671 1.080977 BFGS: 389 21:16:33 -233.536019 1.074431 BFGS: 390 21:16:33 -233.545382 1.066309 BFGS: 391 21:16:33 -233.554767 1.056417 BFGS: 392 21:16:33 -233.564179 1.044624 BFGS: 393 21:16:33 -233.573620 1.030858 BFGS: 394 21:16:33 -233.583087 1.015116 BFGS: 395 21:16:33 -233.592572 0.997463 BFGS: 396 21:16:33 -233.602062 0.978045 BFGS: 397 21:16:33 -233.611535 0.957091 BFGS: 398 21:16:33 -233.620958 0.934933 BFGS: 399 21:16:33 -233.630277 0.912050 BFGS: 400 21:16:33 -233.639925 0.886103 BFGS: 401 21:16:33 -233.650123 0.848862 BFGS: 402 21:16:33 -233.661052 0.791321 BFGS: 403 21:16:33 -233.672693 0.702857 BFGS: 404 21:16:33 -233.685581 0.579846 BFGS: 405 21:16:33 -233.700156 0.481574 BFGS: 406 21:16:33 -233.717563 0.394859 BFGS: 407 21:16:33 -233.739218 0.314708 BFGS: 408 21:16:33 -233.766809 0.239548 BFGS: 409 21:16:33 -233.803966 0.269501 BFGS: 410 21:16:33 -233.858404 0.349941 BFGS: 411 21:16:34 -233.937732 0.434923 BFGS: 412 21:16:34 -234.035848 0.535105 BFGS: 413 21:16:34 -234.119555 0.494011 BFGS: 414 21:16:34 -234.153125 0.776041 BFGS: 415 21:16:34 -234.173547 0.514195 BFGS: 416 21:16:34 -234.216223 0.227504 BFGS: 417 21:16:34 -234.237977 0.486665 BFGS: 418 21:16:34 -234.239016 0.434184 BFGS: 419 21:16:34 -234.239561 0.289282 BFGS: 420 21:16:34 -234.240000 0.002173 BFGS: 421 21:16:34 -234.240000 0.000672 BFGS: 422 21:16:34 -234.240000 0.000012 BFGS: 423 21:16:34 -234.240000 0.000000 BFGS: 424 21:16:34 -234.240000 0.000000 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 21:16:36 -205.001354 4.501146 BFGS: 1 21:16:36 -174.463096 38.572175 BFGS: 2 21:16:36 -205.892741 2.209205 BFGS: 3 21:16:36 -205.989759 2.525752 BFGS: 4 21:16:36 -206.293648 2.544397 BFGS: 5 21:16:36 -206.491416 2.541257 BFGS: 6 21:16:36 -206.678944 2.533140 BFGS: 7 21:16:36 -206.867418 2.520270 BFGS: 8 21:16:36 -207.057038 2.505571 BFGS: 9 21:16:36 -207.247502 2.489864 BFGS: 10 21:16:36 -207.438471 2.474247 BFGS: 11 21:16:36 -207.629698 2.461424 BFGS: 12 21:16:36 -207.821208 2.459437 BFGS: 13 21:16:36 -208.014159 2.492465 BFGS: 14 21:16:36 -208.203355 2.446395 BFGS: 15 21:16:36 -208.391668 2.396828 BFGS: 16 21:16:36 -208.579956 2.369003 BFGS: 17 21:16:36 -208.767549 2.346850 BFGS: 18 21:16:36 -208.954390 2.326676 BFGS: 19 21:16:37 -209.140399 2.307015 BFGS: 20 21:16:37 -209.325503 2.287307 BFGS: 21 21:16:37 -209.509633 2.267553 BFGS: 22 21:16:37 -209.692733 2.247771 BFGS: 23 21:16:37 -209.874761 2.227977 BFGS: 24 21:16:37 -210.055684 2.208182 BFGS: 25 21:16:37 -210.235476 2.188397 BFGS: 26 21:16:37 -210.414119 2.168630 BFGS: 27 21:16:37 -210.591601 2.148890 BFGS: 28 21:16:37 -210.767912 2.129184 BFGS: 29 21:16:37 -210.943048 2.109517 BFGS: 30 21:16:37 -211.117006 2.089895 BFGS: 31 21:16:37 -211.289787 2.070323 BFGS: 32 21:16:37 -211.461392 2.050807 BFGS: 33 21:16:37 -211.631825 2.031350 BFGS: 34 21:16:37 -211.801090 2.013497 BFGS: 35 21:16:37 -211.969192 1.997964 BFGS: 36 21:16:37 -212.136136 1.982410 BFGS: 37 21:16:37 -212.301929 1.966856 BFGS: 38 21:16:37 -212.466577 1.951320 BFGS: 39 21:16:37 -212.630088 1.935815 BFGS: 40 21:16:37 -212.792467 1.920354 BFGS: 41 21:16:37 -212.953723 1.904945 BFGS: 42 21:16:37 -213.113862 1.889597 BFGS: 43 21:16:37 -213.272891 1.874316 BFGS: 44 21:16:37 -213.430818 1.859107 BFGS: 45 21:16:37 -213.587650 1.843975 BFGS: 46 21:16:37 -213.743395 1.828924 BFGS: 47 21:16:37 -213.898058 1.813957 BFGS: 48 21:16:37 -214.051648 1.799077 BFGS: 49 21:16:37 -214.204171 1.784286 BFGS: 50 21:16:37 -214.355634 1.769587 BFGS: 51 21:16:37 -214.506045 1.754983 BFGS: 52 21:16:37 -214.655409 1.740474 BFGS: 53 21:16:37 -214.803735 1.726063 BFGS: 54 21:16:37 -214.951028 1.711751 BFGS: 55 21:16:37 -215.097295 1.697539 BFGS: 56 21:16:37 -215.242543 1.683430 BFGS: 57 21:16:37 -215.386778 1.669425 BFGS: 58 21:16:37 -215.530006 1.655524 BFGS: 59 21:16:37 -215.672235 1.641729 BFGS: 60 21:16:38 -215.813470 1.628042 BFGS: 61 21:16:38 -215.953718 1.614462 BFGS: 62 21:16:38 -216.092985 1.600992 BFGS: 63 21:16:38 -216.231276 1.587633 BFGS: 64 21:16:38 -216.368599 1.574385 BFGS: 65 21:16:38 -216.504960 1.561249 BFGS: 66 21:16:38 -216.640363 1.548226 BFGS: 67 21:16:38 -216.774816 1.535317 BFGS: 68 21:16:38 -216.908324 1.522522 BFGS: 69 21:16:38 -217.040894 1.509843 BFGS: 70 21:16:38 -217.172530 1.497279 BFGS: 71 21:16:38 -217.303239 1.484832 BFGS: 72 21:16:38 -217.433027 1.472502 BFGS: 73 21:16:38 -217.561899 1.460289 BFGS: 74 21:16:38 -217.689861 1.448193 BFGS: 75 21:16:38 -217.816919 1.436216 BFGS: 76 21:16:38 -217.943078 1.424357 BFGS: 77 21:16:38 -218.068344 1.412616 BFGS: 78 21:16:38 -218.192723 1.400994 BFGS: 79 21:16:38 -218.316219 1.389490 BFGS: 80 21:16:38 -218.438839 1.378105 BFGS: 81 21:16:38 -218.560589 1.366838 BFGS: 82 21:16:38 -218.681472 1.355689 BFGS: 83 21:16:38 -218.801496 1.344659 BFGS: 84 21:16:38 -218.920665 1.333746 BFGS: 85 21:16:38 -219.038985 1.322951 BFGS: 86 21:16:38 -219.156460 1.312273 BFGS: 87 21:16:38 -219.273097 1.301711 BFGS: 88 21:16:38 -219.388900 1.291266 BFGS: 89 21:16:38 -219.503875 1.280935 BFGS: 90 21:16:38 -219.618028 1.270720 BFGS: 91 21:16:38 -219.731362 1.260619 BFGS: 92 21:16:38 -219.843884 1.250631 BFGS: 93 21:16:38 -219.955598 1.240756 BFGS: 94 21:16:38 -220.066510 1.230993 BFGS: 95 21:16:38 -220.176625 1.221341 BFGS: 96 21:16:38 -220.285947 1.211800 BFGS: 97 21:16:38 -220.394483 1.202367 BFGS: 98 21:16:38 -220.502236 1.193042 BFGS: 99 21:16:38 -220.609212 1.183824 BFGS: 100 21:16:38 -220.715416 1.174712 BFGS: 101 21:16:38 -220.820853 1.165705 BFGS: 102 21:16:38 -220.925527 1.156802 BFGS: 103 21:16:39 -221.029445 1.148001 BFGS: 104 21:16:39 -221.132609 1.139302 BFGS: 105 21:16:39 -221.235026 1.130702 BFGS: 106 21:16:39 -221.336700 1.122201 BFGS: 107 21:16:39 -221.437636 1.113797 BFGS: 108 21:16:39 -221.537839 1.105490 BFGS: 109 21:16:39 -221.637313 1.097277 BFGS: 110 21:16:39 -221.736063 1.089158 BFGS: 111 21:16:39 -221.834094 1.081131 BFGS: 112 21:16:39 -221.931411 1.073195 BFGS: 113 21:16:39 -222.028018 1.065348 BFGS: 114 21:16:39 -222.123920 1.057589 BFGS: 115 21:16:39 -222.219121 1.049916 BFGS: 116 21:16:39 -222.313626 1.042329 BFGS: 117 21:16:39 -222.407440 1.034826 BFGS: 118 21:16:39 -222.500567 1.027405 BFGS: 119 21:16:39 -222.593011 1.020065 BFGS: 120 21:16:39 -222.684777 1.012805 BFGS: 121 21:16:39 -222.775870 1.005623 BFGS: 122 21:16:39 -222.866294 0.998517 BFGS: 123 21:16:39 -222.956053 0.991488 BFGS: 124 21:16:39 -223.045152 0.984532 BFGS: 125 21:16:39 -223.133595 0.977650 BFGS: 126 21:16:39 -223.221387 0.970839 BFGS: 127 21:16:39 -223.308531 0.964098 BFGS: 128 21:16:39 -223.395032 0.957426 BFGS: 129 21:16:39 -223.480894 0.950821 BFGS: 130 21:16:39 -223.566122 0.944283 BFGS: 131 21:16:39 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-233.400018 0.929976 BFGS: 557 21:16:49 -233.407707 0.923188 BFGS: 558 21:16:49 -233.415331 0.916322 BFGS: 559 21:16:49 -233.422890 0.909390 BFGS: 560 21:16:49 -233.430385 0.902402 BFGS: 561 21:16:49 -233.437815 0.895365 BFGS: 562 21:16:49 -233.445182 0.888288 BFGS: 563 21:16:49 -233.452485 0.881178 BFGS: 564 21:16:49 -233.459724 0.874041 BFGS: 565 21:16:49 -233.466901 0.866886 BFGS: 566 21:16:49 -233.474015 0.859717 BFGS: 567 21:16:49 -233.481067 0.852540 BFGS: 568 21:16:49 -233.488057 0.845360 BFGS: 569 21:16:49 -233.495005 0.837702 BFGS: 570 21:16:50 -233.502032 0.824681 BFGS: 571 21:16:50 -233.509859 0.778891 BFGS: 572 21:16:50 -233.516667 0.798231 BFGS: 573 21:16:50 -233.523341 0.833589 BFGS: 574 21:16:50 -233.530284 0.832092 BFGS: 575 21:16:50 -233.537101 0.848484 BFGS: 576 21:16:50 -233.544046 0.833687 BFGS: 577 21:16:50 -233.551206 0.809981 BFGS: 578 21:16:50 -233.558390 0.784395 BFGS: 579 21:16:50 -233.565728 0.750812 BFGS: 580 21:16:50 -233.573474 0.702859 BFGS: 581 21:16:50 -233.582458 0.620431 BFGS: 582 21:16:50 -233.598045 0.426909 BFGS: 583 21:16:50 -233.634245 0.384433 BFGS: 584 21:16:50 -233.713154 0.466378 BFGS: 585 21:16:50 -233.716005 0.666957 BFGS: 586 21:16:50 -233.728601 0.514432 BFGS: 587 21:16:50 -233.738979 0.413649 BFGS: 588 21:16:50 -233.748205 0.342906 BFGS: 589 21:16:50 -233.756741 0.294479 BFGS: 590 21:16:50 -233.764843 0.262052 BFGS: 591 21:16:50 -233.772650 0.240726 BFGS: 592 21:16:50 -233.780241 0.226857 BFGS: 593 21:16:50 -233.787660 0.217841 BFGS: 594 21:16:50 -233.794934 0.211901 BFGS: 595 21:16:50 -233.802080 0.207890 BFGS: 596 21:16:50 -233.808745 0.188656 BFGS: 597 21:16:50 -233.814231 0.188015 BFGS: 598 21:16:50 -233.819774 0.192663 BFGS: 599 21:16:50 -233.825295 0.196942 BFGS: 600 21:16:50 -233.830764 0.200693 BFGS: 601 21:16:50 -233.836172 0.204177 BFGS: 602 21:16:50 -233.841516 0.207588 BFGS: 603 21:16:50 -233.846795 0.210934 BFGS: 604 21:16:50 -233.852007 0.213928 BFGS: 605 21:16:50 -233.857146 0.215859 BFGS: 606 21:16:50 -233.862204 0.215529 BFGS: 607 21:16:50 -233.867196 0.213356 BFGS: 608 21:16:50 -233.872125 0.211059 BFGS: 609 21:16:50 -233.877068 0.208653 BFGS: 610 21:16:50 -233.882296 0.204258 BFGS: 611 21:16:50 -233.888299 0.192161 BFGS: 612 21:16:50 -233.895674 0.171736 BFGS: 613 21:16:51 -233.905142 0.148134 BFGS: 614 21:16:51 -233.917610 0.137041 BFGS: 615 21:16:51 -233.934149 0.172580 BFGS: 616 21:16:51 -233.955888 0.218113 BFGS: 617 21:16:51 -233.983823 0.271548 BFGS: 618 21:16:51 -234.018512 0.328084 BFGS: 619 21:16:51 -234.059588 0.379164 BFGS: 620 21:16:51 -234.105085 0.411644 BFGS: 621 21:16:51 -234.150818 0.408469 BFGS: 622 21:16:51 -234.190598 0.352793 BFGS: 623 21:16:51 -234.218551 0.274181 BFGS: 624 21:16:51 -234.234790 0.209048 BFGS: 625 21:16:51 -234.239863 0.148375 BFGS: 626 21:16:51 -234.239924 0.109409 BFGS: 627 21:16:51 -234.240000 0.001401 BFGS: 628 21:16:51 -234.240000 0.000426 BFGS: 629 21:16:51 -234.240000 0.000000 BFGS: 630 21:16:51 -234.240000 0.000000 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