element(s): ['N', 'O'] AFLOW prototype label: AB2_mP12_11_2e_2ef Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8376', '1.0021584', '0.94585103', '104.9201', '0.9324253', '0.085002991', '0.24040646', '0.48550579', '0.75463634', '0.13178901', '0.35004723', '0.70827687', '0.8213786', '0.93760542', '0.63517086'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.91499701 0.25 0.9324253 ] [0.51449421 0.25 0.24040646] [0.86821099 0.25 0.75463634] [0.29172313 0.25 0.35004723] [0.36482914 0.93760542 0.8213786 ]] spacegroup = 11 cell = [[5.5215, 0, 0], [0, 5.8502, 0], [1.5030173379858, 0, 5.6407900724734]] ========================================= Step Time Energy fmax BFGS: 0 15:26:55 -26.742322 9.732281 BFGS: 1 15:26:55 -28.482216 5.630966 BFGS: 2 15:26:55 -29.493605 4.234809 BFGS: 3 15:26:55 -30.293791 3.335787 BFGS: 4 15:26:55 -30.727225 2.045761 BFGS: 5 15:26:55 -31.035330 1.360329 BFGS: 6 15:26:55 -31.273450 1.519838 BFGS: 7 15:26:55 -30.860134 2.091632 BFGS: 8 15:26:55 -31.102786 2.031285 BFGS: 9 15:26:55 -31.303498 1.319035 BFGS: 10 15:26:55 -31.420461 1.005097 BFGS: 11 15:26:55 -31.572734 1.507158 BFGS: 12 15:26:55 -31.640984 0.785072 BFGS: 13 15:26:55 -31.697097 0.528710 BFGS: 14 15:26:55 -31.774456 0.579644 BFGS: 15 15:26:55 -31.845415 0.507165 BFGS: 16 15:26:55 -31.905104 0.557993 BFGS: 17 15:26:55 -31.954695 0.435565 BFGS: 18 15:26:55 -31.977992 0.405736 BFGS: 19 15:26:55 -31.983631 0.415181 BFGS: 20 15:26:55 -32.011131 0.337967 BFGS: 21 15:26:55 -32.038914 0.437754 BFGS: 22 15:26:55 -32.065399 0.484294 BFGS: 23 15:26:55 -32.090620 0.506386 BFGS: 24 15:26:55 -32.114615 0.514882 BFGS: 25 15:26:55 -32.137383 0.512940 BFGS: 26 15:26:55 -32.158898 0.499751 BFGS: 27 15:26:55 -32.179073 0.471341 BFGS: 28 15:26:55 -32.197687 0.422215 BFGS: 29 15:26:55 -32.214389 0.351558 BFGS: 30 15:26:55 -32.228891 0.329901 BFGS: 31 15:26:55 -32.241271 0.312785 BFGS: 32 15:26:55 -32.251912 0.292625 BFGS: 33 15:26:55 -32.261160 0.271932 BFGS: 34 15:26:55 -32.269225 0.251773 BFGS: 35 15:26:55 -32.276269 0.232402 BFGS: 36 15:26:55 -32.282425 0.213744 BFGS: 37 15:26:55 -32.287820 0.195704 BFGS: 38 15:26:55 -32.292565 0.178196 BFGS: 39 15:26:55 -32.296776 0.161227 BFGS: 40 15:26:55 -32.300546 0.144804 BFGS: 41 15:26:55 -32.303990 0.129024 BFGS: 42 15:26:55 -32.307144 0.114016 BFGS: 43 15:26:55 -32.310203 0.117773 BFGS: 44 15:26:55 -32.312833 0.105074 BFGS: 45 15:26:55 -32.315723 0.142829 BFGS: 46 15:26:55 -32.318169 0.105567 BFGS: 47 15:26:55 -32.320761 0.107171 BFGS: 48 15:26:55 -32.323325 0.104947 BFGS: 49 15:26:55 -32.325989 0.106523 BFGS: 50 15:26:55 -32.328648 0.103212 BFGS: 51 15:26:55 -32.331413 0.108091 BFGS: 52 15:26:55 -32.334110 0.100177 BFGS: 53 15:26:55 -32.337004 0.123877 BFGS: 54 15:26:55 -32.339567 0.081099 BFGS: 55 15:26:55 -32.342789 0.212123 BFGS: 56 15:26:55 -32.346257 0.079408 BFGS: 57 15:26:55 -32.349748 0.107250 BFGS: 58 15:26:55 -32.352315 0.125049 BFGS: 59 15:26:55 -32.355410 0.135421 BFGS: 60 15:26:56 -32.357225 0.161894 BFGS: 61 15:26:56 -32.358881 0.182802 BFGS: 62 15:26:56 -32.360466 0.189212 BFGS: 63 15:26:56 -32.362029 0.174258 BFGS: 64 15:26:56 -32.363531 0.135015 BFGS: 65 15:26:56 -32.363944 0.080399 BFGS: 66 15:26:56 -32.365371 0.078739 BFGS: 67 15:26:56 -32.367894 0.141831 BFGS: 68 15:26:56 -32.370918 0.100287 BFGS: 69 15:26:56 -32.374781 0.227597 BFGS: 70 15:26:56 -32.378599 0.184651 BFGS: 71 15:26:56 -32.381426 0.213408 BFGS: 72 15:26:56 -32.384124 0.200161 BFGS: 73 15:26:56 -32.386650 0.192966 BFGS: 74 15:26:56 -32.389081 0.165707 BFGS: 75 15:26:56 -32.391316 0.169089 BFGS: 76 15:26:56 -32.393407 0.168905 BFGS: 77 15:26:56 -32.395238 0.165150 BFGS: 78 15:26:56 -32.396867 0.141744 BFGS: 79 15:26:56 -32.398106 0.102776 BFGS: 80 15:26:56 -32.398778 0.046747 BFGS: 81 15:26:56 -32.398925 0.028570 BFGS: 82 15:26:56 -32.399022 0.025061 BFGS: 83 15:26:56 -32.399120 0.028562 BFGS: 84 15:26:56 -32.399298 0.039166 BFGS: 85 15:26:56 -32.399750 0.069771 BFGS: 86 15:26:56 -32.400767 0.109607 BFGS: 87 15:26:56 -32.402011 0.127287 BFGS: 88 15:26:56 -32.403855 0.239992 BFGS: 89 15:26:56 -32.406401 0.207334 BFGS: 90 15:26:56 -32.407593 0.126816 BFGS: 91 15:26:56 -32.408146 0.156830 BFGS: 92 15:26:56 -32.408945 0.049054 BFGS: 93 15:26:56 -32.409536 0.155111 BFGS: 94 15:26:56 -32.410153 0.055378 BFGS: 95 15:26:56 -32.410516 0.044153 BFGS: 96 15:26:56 -32.410745 0.015358 BFGS: 97 15:26:56 -32.410822 0.040009 BFGS: 98 15:26:56 -32.410852 0.037786 BFGS: 99 15:26:56 -32.410884 0.011487 BFGS: 100 15:26:56 -32.410908 0.011259 BFGS: 101 15:26:56 -32.410938 0.012125 BFGS: 102 15:26:56 -32.410998 0.012797 BFGS: 103 15:26:56 -32.411135 0.014054 BFGS: 104 15:26:56 -32.411471 0.022770 BFGS: 105 15:26:56 -32.412232 0.061290 BFGS: 106 15:26:56 -32.413064 0.099898 BFGS: 107 15:26:56 -32.414915 0.150283 BFGS: 108 15:26:56 -32.414546 0.065577 BFGS: 109 15:26:56 -32.414243 0.157216 BFGS: 110 15:26:56 -32.414859 0.020165 BFGS: 111 15:26:56 -32.414908 0.024809 BFGS: 112 15:26:56 -32.414948 0.014520 BFGS: 113 15:26:56 -32.414977 0.013946 BFGS: 114 15:26:56 -32.414982 0.013854 BFGS: 115 15:26:56 -32.414993 0.012279 BFGS: 116 15:26:56 -32.415011 0.012577 BFGS: 117 15:26:56 -32.415047 0.021830 BFGS: 118 15:26:56 -32.415099 0.028604 BFGS: 119 15:26:56 -32.415154 0.033872 BFGS: 120 15:26:56 -32.415202 0.022589 BFGS: 121 15:26:56 -32.415214 0.013713 BFGS: 122 15:26:56 -32.415220 0.010746 BFGS: 123 15:26:56 -32.415226 0.006973 BFGS: 124 15:26:56 -32.415239 0.008274 BFGS: 125 15:26:56 -32.415268 0.012938 BFGS: 126 15:26:56 -32.415335 0.020273 BFGS: 127 15:26:56 -32.415468 0.053390 BFGS: 128 15:26:56 -32.415689 0.050137 BFGS: 129 15:26:56 -32.416115 0.083361 BFGS: 130 15:26:56 -32.416610 0.016965 BFGS: 131 15:26:56 -32.416419 0.191811 BFGS: 132 15:26:56 -32.416813 0.033085 BFGS: 133 15:26:56 -32.416896 0.031949 BFGS: 134 15:26:57 -32.417005 0.066811 BFGS: 135 15:26:57 -32.417090 0.074616 BFGS: 136 15:26:57 -32.417226 0.048294 BFGS: 137 15:26:57 -32.417354 0.053478 BFGS: 138 15:26:57 -32.417552 0.018065 BFGS: 139 15:26:57 -32.416941 0.224453 BFGS: 140 15:26:57 -32.417641 0.022172 BFGS: 141 15:26:57 -32.417688 0.015103 BFGS: 142 15:26:57 -32.417292 0.191930 BFGS: 143 15:26:57 -32.417746 0.010623 BFGS: 144 15:26:57 -32.417782 0.008131 BFGS: 145 15:26:57 -32.417209 0.213194 BFGS: 146 15:26:57 -32.417821 0.008543 BFGS: 147 15:26:57 -32.417847 0.008185 BFGS: 148 15:26:57 -32.417598 0.159480 BFGS: 149 15:26:57 -32.417886 0.008539 BFGS: 150 15:26:57 -32.417910 0.008020 BFGS: 151 15:26:57 -32.417737 0.141638 BFGS: 152 15:26:57 -32.417947 0.008097 BFGS: 153 15:26:57 -32.417969 0.009906 BFGS: 154 15:26:57 -32.417841 0.134948 BFGS: 155 15:26:57 -32.418014 0.010111 BFGS: 156 15:26:57 -32.418041 0.013529 BFGS: 157 15:26:57 -32.417871 0.154880 BFGS: 158 15:26:57 -32.418103 0.009222 BFGS: 159 15:26:57 -32.418141 0.011159 BFGS: 160 15:26:57 -32.417408 0.252369 BFGS: 161 15:26:57 -32.418211 0.010153 BFGS: 162 15:26:57 -32.418261 0.010430 BFGS: 163 15:26:57 -32.417465 0.270498 BFGS: 164 15:26:57 -32.418350 0.016693 BFGS: 165 15:26:57 -32.418421 0.013996 BFGS: 166 15:26:57 -32.417966 0.242389 BFGS: 167 15:26:57 -32.418546 0.014045 BFGS: 168 15:26:57 -32.418640 0.009795 BFGS: 169 15:26:57 -32.418387 0.215231 BFGS: 170 15:26:57 -32.418801 0.018599 BFGS: 171 15:26:57 -32.418898 0.029832 BFGS: 172 15:26:57 -32.418924 0.185189 BFGS: 173 15:26:57 -32.419183 0.042756 BFGS: 174 15:26:57 -32.419331 0.038325 BFGS: 175 15:26:57 -32.419778 0.076892 BFGS: 176 15:26:57 -32.420169 0.111931 BFGS: 177 15:26:57 -32.420707 0.042686 BFGS: 178 15:26:57 -32.420963 0.064380 BFGS: 179 15:26:57 -32.421232 0.008531 BFGS: 180 15:26:57 -32.421321 0.049257 BFGS: 181 15:26:57 -32.421393 0.017509 BFGS: 182 15:26:57 -32.421398 0.008419 BFGS: 183 15:26:57 -32.421401 0.011325 BFGS: 184 15:26:57 -32.421413 0.025492 BFGS: 185 15:26:57 -32.421435 0.037093 BFGS: 186 15:26:57 -32.421479 0.048509 BFGS: 187 15:26:57 -32.421534 0.042167 BFGS: 188 15:26:57 -32.421570 0.022212 BFGS: 189 15:26:57 -32.421591 0.018063 BFGS: 190 15:26:57 -32.421633 0.019399 BFGS: 191 15:26:57 -32.421707 0.045913 BFGS: 192 15:26:57 -32.421858 0.076208 BFGS: 193 15:26:57 -32.422077 0.097462 BFGS: 194 15:26:57 -32.422320 0.087091 BFGS: 195 15:26:57 -32.422494 0.085011 BFGS: 196 15:26:57 -32.422516 0.027488 BFGS: 197 15:26:57 -32.422610 0.042618 BFGS: 198 15:26:57 -32.422630 0.033969 BFGS: 199 15:26:57 -32.422658 0.018769 BFGS: 200 15:26:57 -32.422663 0.011288 BFGS: 201 15:26:57 -32.422667 0.010145 BFGS: 202 15:26:57 -32.422670 0.004323 BFGS: 203 15:26:57 -32.422676 0.004366 BFGS: 204 15:26:57 -32.422697 0.009451 BFGS: 205 15:26:57 -32.422750 0.016544 BFGS: 206 15:26:57 -32.422859 0.033227 BFGS: 207 15:26:57 -32.422995 0.043473 BFGS: 208 15:26:57 -32.423127 0.074752 BFGS: 209 15:26:57 -32.423266 0.057430 BFGS: 210 15:26:57 -32.423466 0.083100 BFGS: 211 15:26:57 -32.423725 0.073433 BFGS: 212 15:26:57 -32.423976 0.038703 BFGS: 213 15:26:58 -32.424154 0.015603 BFGS: 214 15:26:58 -32.424232 0.059769 BFGS: 215 15:26:58 -32.424260 0.062773 BFGS: 216 15:26:58 -32.424318 0.044250 BFGS: 217 15:26:58 -32.424365 0.029677 BFGS: 218 15:26:58 -32.424452 0.017580 BFGS: 219 15:26:58 -32.424572 0.017030 BFGS: 220 15:26:58 -32.424698 0.012289 BFGS: 221 15:26:58 -32.424718 0.045610 BFGS: 222 15:26:58 -32.424736 0.041480 BFGS: 223 15:26:58 -32.424764 0.008991 BFGS: 224 15:26:58 -32.424771 0.006891 BFGS: 225 15:26:58 -32.424795 0.018803 BFGS: 226 15:26:58 -32.424808 0.020414 BFGS: 227 15:26:58 -32.424837 0.017674 BFGS: 228 15:26:58 -32.424869 0.013293 BFGS: 229 15:26:58 -32.424929 0.008529 BFGS: 230 15:26:58 -32.425016 0.005482 BFGS: 231 15:26:58 -32.425183 0.016317 BFGS: 232 15:26:58 -32.425518 0.032081 BFGS: 233 15:26:58 -32.425851 0.033746 BFGS: 234 15:26:58 -32.426193 0.018008 BFGS: 235 15:26:58 -32.426518 0.022537 BFGS: 236 15:26:58 -32.426805 0.047476 BFGS: 237 15:26:58 -32.427073 0.056633 BFGS: 238 15:26:58 -32.427337 0.066142 BFGS: 239 15:26:58 -32.427590 0.069738 BFGS: 240 15:26:58 -32.427826 0.079850 BFGS: 241 15:26:58 -32.428039 0.067584 BFGS: 242 15:26:58 -32.428219 0.106848 BFGS: 243 15:26:58 -32.428379 0.082471 BFGS: 244 15:26:58 -32.428538 0.086971 BFGS: 245 15:26:58 -32.428660 0.080522 BFGS: 246 15:26:58 -32.428849 0.052442 BFGS: 247 15:26:58 -32.429057 0.061197 BFGS: 248 15:26:58 -32.429195 0.063510 BFGS: 249 15:26:58 -32.429192 0.145977 BFGS: 250 15:26:58 -32.429402 0.009973 BFGS: 251 15:26:58 -32.429447 0.012214 BFGS: 252 15:26:58 -32.429489 0.064669 BFGS: 253 15:26:58 -32.429527 0.023140 BFGS: 254 15:26:58 -32.429554 0.016426 BFGS: 255 15:26:58 -32.429592 0.015033 BFGS: 256 15:26:58 -32.429607 0.007176 BFGS: 257 15:26:58 -32.429613 0.010047 BFGS: 258 15:26:58 -32.429616 0.009196 BFGS: 259 15:26:58 -32.429619 0.009808 BFGS: 260 15:26:58 -32.429620 0.005093 BFGS: 261 15:26:58 -32.429621 0.003788 BFGS: 262 15:26:58 -32.429621 0.003066 BFGS: 263 15:26:58 -32.429622 0.002868 BFGS: 264 15:26:58 -32.429622 0.002768 BFGS: 265 15:26:58 -32.429624 0.002973 BFGS: 266 15:26:58 -32.429629 0.004691 BFGS: 267 15:26:58 -32.429642 0.007870 BFGS: 268 15:26:58 -32.429674 0.013625 BFGS: 269 15:26:58 -32.429749 0.024608 BFGS: 270 15:26:58 -32.429840 0.029541 BFGS: 271 15:26:58 -32.429961 0.052180 BFGS: 272 15:26:58 -32.430074 0.039138 BFGS: 273 15:26:58 -32.430214 0.063732 BFGS: 274 15:26:58 -32.430384 0.055383 BFGS: 275 15:26:58 -32.430533 0.073047 BFGS: 276 15:26:58 -32.430603 0.021472 BFGS: 277 15:26:58 -32.430655 0.044955 BFGS: 278 15:26:58 -32.430709 0.051065 BFGS: 279 15:26:58 -32.430811 0.076484 BFGS: 280 15:26:58 -32.430759 0.071206 BFGS: 281 15:26:58 -32.430972 0.061750 BFGS: 282 15:26:58 -32.431020 0.019374 BFGS: 283 15:26:58 -32.431080 0.035113 BFGS: 284 15:26:58 -32.431110 0.086236 BFGS: 285 15:26:58 -32.431166 0.019459 BFGS: 286 15:26:58 -32.431203 0.009598 BFGS: 287 15:26:58 -32.431213 0.076096 BFGS: 288 15:26:58 -32.431250 0.003878 BFGS: 289 15:26:58 -32.431264 0.005465 BFGS: 290 15:26:58 -32.431258 0.054968 BFGS: 291 15:26:58 -32.431278 0.005423 BFGS: 292 15:26:58 -32.431283 0.006925 BFGS: 293 15:26:58 -32.431289 0.023017 BFGS: 294 15:26:58 -32.431294 0.006798 BFGS: 295 15:26:58 -32.431297 0.002072 BFGS: 296 15:26:58 -32.431299 0.001201 BFGS: 297 15:26:59 -32.431299 0.000371 BFGS: 298 15:26:59 -32.431299 0.000636 BFGS: 299 15:26:59 -32.431299 0.000550 BFGS: 300 15:26:59 -32.431299 0.000242 BFGS: 301 15:26:59 -32.431299 0.000044 BFGS: 302 15:26:59 -32.431299 0.000020 BFGS: 303 15:26:59 -32.431299 0.000006 BFGS: 304 15:26:59 -32.431299 0.000002 BFGS: 305 15:26:59 -32.431299 0.000001 BFGS: 306 15:26:59 -32.431299 0.000000 BFGS: 307 15:26:59 -32.431299 0.000000 BFGS: 308 15:26:59 -32.431299 0.000000 Minimization converged after 308 steps. Maximum force component: 2.80965398406389e-09 eV/Angstrom Maximum stress component: 3.998014473000108e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.89627903 0.25 0.78980656] [0.10372097 0.75 0.21019344] [0.47083576 0.25 0.26791508] [0.52916424 0.75 0.73208492] [0.93164975 0.25 0.62385324] [0.06835025 0.75 0.37614676] [0.28491339 0.25 0.13447092] [0.71508661 0.75 0.86552908] [0.39920561 0.91612845 0.74426619] [0.60079439 0.41612845 0.25573381] [0.60079439 0.08387155 0.25573381] [0.39920561 0.58387155 0.74426619]] cellpar = Cell([[5.566134875785921, -7.245994928367309e-18, 0.015717601320605668], [-3.4464327416187595e-18, 6.863009478203882, -5.1222422557788134e-17], [1.3980139653560162, -5.1257358624952316e-17, 7.023605997929305]]) forces = [[-2.11071263e-10 1.76155531e-26 -2.46282395e-09] [ 2.11071263e-10 -1.76155531e-26 2.46282395e-09] [-5.46341448e-10 -1.77780253e-27 3.51876535e-10] [ 5.46341448e-10 1.77780253e-27 -3.51876535e-10] [-8.17921385e-11 -1.65693194e-26 2.36758135e-09] [ 8.17921385e-11 1.65693300e-26 -2.36758135e-09] [ 7.93491104e-10 -6.03507005e-27 7.12493186e-10] [-7.93491104e-10 6.03507005e-27 -7.12493186e-10] [-1.55706943e-11 2.80965398e-09 2.90458152e-10] [ 1.55706943e-11 2.80965398e-09 -2.90458152e-10] [ 1.55706943e-11 -2.80965398e-09 -2.90458152e-10] [-1.55706943e-11 -2.80965398e-09 2.90458152e-10]] stress = [ 7.35068139e-12 -3.99801447e-11 2.54134024e-11 1.68341495e-30 5.39644578e-12 3.37204622e-29] energy per atom = -2.6155863192251094 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0