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 13:30:52 -26.742322 9.7323 BFGS: 1 13:30:52 -28.482216 5.6310 BFGS: 2 13:30:53 -29.493605 4.2348 BFGS: 3 13:30:53 -30.293791 3.3358 BFGS: 4 13:30:53 -30.727225 2.0458 BFGS: 5 13:30:53 -31.035330 1.3603 BFGS: 6 13:30:53 -31.273450 1.5198 BFGS: 7 13:30:53 -30.860134 2.0916 BFGS: 8 13:30:53 -31.102786 2.0313 BFGS: 9 13:30:53 -31.303498 1.3190 BFGS: 10 13:30:53 -31.420461 1.0051 BFGS: 11 13:30:53 -31.572734 1.5072 BFGS: 12 13:30:53 -31.640984 0.7851 BFGS: 13 13:30:53 -31.697097 0.5287 BFGS: 14 13:30:53 -31.774456 0.5796 BFGS: 15 13:30:53 -31.845415 0.5072 BFGS: 16 13:30:53 -31.905104 0.5580 BFGS: 17 13:30:53 -31.954695 0.4356 BFGS: 18 13:30:53 -31.977992 0.4057 BFGS: 19 13:30:53 -31.983631 0.4152 BFGS: 20 13:30:53 -32.011131 0.3380 BFGS: 21 13:30:53 -32.038914 0.4378 BFGS: 22 13:30:53 -32.065399 0.4843 BFGS: 23 13:30:53 -32.090620 0.5064 BFGS: 24 13:30:53 -32.114615 0.5149 BFGS: 25 13:30:53 -32.137383 0.5129 BFGS: 26 13:30:53 -32.158898 0.4998 BFGS: 27 13:30:53 -32.179073 0.4713 BFGS: 28 13:30:53 -32.197687 0.4222 BFGS: 29 13:30:53 -32.214389 0.3516 BFGS: 30 13:30:53 -32.228891 0.3299 BFGS: 31 13:30:53 -32.241271 0.3128 BFGS: 32 13:30:53 -32.251912 0.2926 BFGS: 33 13:30:53 -32.261160 0.2719 BFGS: 34 13:30:54 -32.269225 0.2518 BFGS: 35 13:30:54 -32.276269 0.2324 BFGS: 36 13:30:54 -32.282425 0.2137 BFGS: 37 13:30:54 -32.287820 0.1957 BFGS: 38 13:30:54 -32.292565 0.1782 BFGS: 39 13:30:54 -32.296776 0.1612 BFGS: 40 13:30:54 -32.300546 0.1448 BFGS: 41 13:30:54 -32.303990 0.1290 BFGS: 42 13:30:54 -32.307144 0.1140 BFGS: 43 13:30:54 -32.310203 0.1178 BFGS: 44 13:30:54 -32.312833 0.1051 BFGS: 45 13:30:54 -32.315723 0.1428 BFGS: 46 13:30:54 -32.318169 0.1056 BFGS: 47 13:30:54 -32.320761 0.1072 BFGS: 48 13:30:54 -32.323325 0.1049 BFGS: 49 13:30:54 -32.325989 0.1065 BFGS: 50 13:30:54 -32.328648 0.1032 BFGS: 51 13:30:54 -32.331413 0.1081 BFGS: 52 13:30:54 -32.334110 0.1002 BFGS: 53 13:30:54 -32.337004 0.1239 BFGS: 54 13:30:54 -32.339567 0.0811 BFGS: 55 13:30:54 -32.342789 0.2121 BFGS: 56 13:30:54 -32.346257 0.0794 BFGS: 57 13:30:54 -32.349748 0.1073 BFGS: 58 13:30:54 -32.352315 0.1250 BFGS: 59 13:30:54 -32.355410 0.1354 BFGS: 60 13:30:54 -32.357225 0.1619 BFGS: 61 13:30:54 -32.358881 0.1828 BFGS: 62 13:30:54 -32.360466 0.1892 BFGS: 63 13:30:54 -32.362029 0.1743 BFGS: 64 13:30:54 -32.363531 0.1350 BFGS: 65 13:30:54 -32.363944 0.0804 BFGS: 66 13:30:54 -32.365371 0.0787 BFGS: 67 13:30:54 -32.367894 0.1418 BFGS: 68 13:30:54 -32.370918 0.1003 BFGS: 69 13:30:54 -32.374781 0.2276 BFGS: 70 13:30:54 -32.378599 0.1847 BFGS: 71 13:30:54 -32.381426 0.2134 BFGS: 72 13:30:54 -32.384124 0.2002 BFGS: 73 13:30:54 -32.386650 0.1930 BFGS: 74 13:30:54 -32.389081 0.1657 BFGS: 75 13:30:54 -32.391316 0.1691 BFGS: 76 13:30:54 -32.393407 0.1689 BFGS: 77 13:30:54 -32.395238 0.1652 BFGS: 78 13:30:54 -32.396867 0.1417 BFGS: 79 13:30:54 -32.398106 0.1028 BFGS: 80 13:30:54 -32.398778 0.0467 BFGS: 81 13:30:54 -32.398925 0.0286 BFGS: 82 13:30:54 -32.399022 0.0251 BFGS: 83 13:30:54 -32.399120 0.0286 BFGS: 84 13:30:54 -32.399298 0.0392 BFGS: 85 13:30:54 -32.399750 0.0698 BFGS: 86 13:30:54 -32.400767 0.1096 BFGS: 87 13:30:54 -32.402011 0.1273 BFGS: 88 13:30:54 -32.403855 0.2400 BFGS: 89 13:30:54 -32.406401 0.2073 BFGS: 90 13:30:54 -32.407593 0.1268 BFGS: 91 13:30:54 -32.408146 0.1568 BFGS: 92 13:30:54 -32.408945 0.0491 BFGS: 93 13:30:54 -32.409536 0.1551 BFGS: 94 13:30:54 -32.410153 0.0554 BFGS: 95 13:30:54 -32.410516 0.0442 BFGS: 96 13:30:54 -32.410745 0.0154 BFGS: 97 13:30:54 -32.410822 0.0400 BFGS: 98 13:30:54 -32.410852 0.0378 BFGS: 99 13:30:54 -32.410884 0.0115 BFGS: 100 13:30:54 -32.410908 0.0113 BFGS: 101 13:30:55 -32.410938 0.0121 BFGS: 102 13:30:55 -32.410998 0.0128 BFGS: 103 13:30:55 -32.411135 0.0141 BFGS: 104 13:30:55 -32.411471 0.0228 BFGS: 105 13:30:55 -32.412232 0.0613 BFGS: 106 13:30:55 -32.413064 0.0999 BFGS: 107 13:30:55 -32.414915 0.1503 BFGS: 108 13:30:55 -32.414546 0.0656 BFGS: 109 13:30:55 -32.414243 0.1572 BFGS: 110 13:30:55 -32.414859 0.0202 BFGS: 111 13:30:55 -32.414908 0.0248 BFGS: 112 13:30:55 -32.414948 0.0145 BFGS: 113 13:30:55 -32.414977 0.0139 BFGS: 114 13:30:55 -32.414982 0.0139 BFGS: 115 13:30:55 -32.414993 0.0123 BFGS: 116 13:30:55 -32.415011 0.0126 BFGS: 117 13:30:55 -32.415047 0.0218 BFGS: 118 13:30:55 -32.415099 0.0286 BFGS: 119 13:30:55 -32.415154 0.0339 BFGS: 120 13:30:55 -32.415202 0.0226 BFGS: 121 13:30:55 -32.415214 0.0137 BFGS: 122 13:30:55 -32.415220 0.0107 BFGS: 123 13:30:55 -32.415226 0.0070 BFGS: 124 13:30:55 -32.415239 0.0083 BFGS: 125 13:30:55 -32.415268 0.0129 BFGS: 126 13:30:55 -32.415335 0.0203 BFGS: 127 13:30:55 -32.415468 0.0534 BFGS: 128 13:30:55 -32.415689 0.0501 BFGS: 129 13:30:55 -32.416115 0.0834 BFGS: 130 13:30:55 -32.416610 0.0170 BFGS: 131 13:30:55 -32.416419 0.1918 BFGS: 132 13:30:55 -32.416813 0.0331 BFGS: 133 13:30:55 -32.416896 0.0319 BFGS: 134 13:30:55 -32.417005 0.0668 BFGS: 135 13:30:55 -32.417090 0.0746 BFGS: 136 13:30:55 -32.417226 0.0483 BFGS: 137 13:30:55 -32.417354 0.0535 BFGS: 138 13:30:55 -32.417552 0.0181 BFGS: 139 13:30:55 -32.416941 0.2245 BFGS: 140 13:30:55 -32.417641 0.0222 BFGS: 141 13:30:55 -32.417688 0.0151 BFGS: 142 13:30:55 -32.417292 0.1919 BFGS: 143 13:30:55 -32.417746 0.0106 BFGS: 144 13:30:55 -32.417782 0.0081 BFGS: 145 13:30:55 -32.417209 0.2132 BFGS: 146 13:30:55 -32.417821 0.0085 BFGS: 147 13:30:55 -32.417847 0.0082 BFGS: 148 13:30:55 -32.417598 0.1595 BFGS: 149 13:30:55 -32.417886 0.0085 BFGS: 150 13:30:55 -32.417910 0.0080 BFGS: 151 13:30:55 -32.417737 0.1416 BFGS: 152 13:30:55 -32.417947 0.0081 BFGS: 153 13:30:55 -32.417969 0.0099 BFGS: 154 13:30:55 -32.417841 0.1349 BFGS: 155 13:30:55 -32.418014 0.0101 BFGS: 156 13:30:55 -32.418041 0.0135 BFGS: 157 13:30:55 -32.417871 0.1549 BFGS: 158 13:30:55 -32.418103 0.0092 BFGS: 159 13:30:55 -32.418141 0.0112 BFGS: 160 13:30:55 -32.417408 0.2524 BFGS: 161 13:30:55 -32.418211 0.0102 BFGS: 162 13:30:55 -32.418261 0.0104 BFGS: 163 13:30:55 -32.417465 0.2705 BFGS: 164 13:30:55 -32.418350 0.0167 BFGS: 165 13:30:55 -32.418421 0.0140 BFGS: 166 13:30:55 -32.417966 0.2424 BFGS: 167 13:30:55 -32.418546 0.0140 BFGS: 168 13:30:55 -32.418640 0.0098 BFGS: 169 13:30:56 -32.418387 0.2152 BFGS: 170 13:30:56 -32.418801 0.0186 BFGS: 171 13:30:56 -32.418898 0.0298 BFGS: 172 13:30:56 -32.418924 0.1852 BFGS: 173 13:30:56 -32.419183 0.0428 BFGS: 174 13:30:56 -32.419331 0.0383 BFGS: 175 13:30:56 -32.419778 0.0769 BFGS: 176 13:30:56 -32.420169 0.1119 BFGS: 177 13:30:56 -32.420707 0.0427 BFGS: 178 13:30:56 -32.420963 0.0644 BFGS: 179 13:30:56 -32.421232 0.0085 BFGS: 180 13:30:56 -32.421321 0.0493 BFGS: 181 13:30:56 -32.421393 0.0175 BFGS: 182 13:30:56 -32.421398 0.0084 BFGS: 183 13:30:56 -32.421401 0.0113 BFGS: 184 13:30:56 -32.421413 0.0255 BFGS: 185 13:30:56 -32.421435 0.0371 BFGS: 186 13:30:56 -32.421479 0.0485 BFGS: 187 13:30:56 -32.421534 0.0422 BFGS: 188 13:30:56 -32.421570 0.0222 BFGS: 189 13:30:56 -32.421591 0.0181 BFGS: 190 13:30:56 -32.421633 0.0194 BFGS: 191 13:30:56 -32.421707 0.0459 BFGS: 192 13:30:56 -32.421858 0.0762 BFGS: 193 13:30:56 -32.422077 0.0975 BFGS: 194 13:30:56 -32.422320 0.0871 BFGS: 195 13:30:56 -32.422494 0.0850 BFGS: 196 13:30:56 -32.422516 0.0275 BFGS: 197 13:30:56 -32.422610 0.0426 BFGS: 198 13:30:56 -32.422630 0.0340 BFGS: 199 13:30:56 -32.422658 0.0188 BFGS: 200 13:30:56 -32.422663 0.0113 BFGS: 201 13:30:56 -32.422667 0.0101 BFGS: 202 13:30:56 -32.422670 0.0043 BFGS: 203 13:30:56 -32.422676 0.0044 BFGS: 204 13:30:56 -32.422697 0.0095 BFGS: 205 13:30:56 -32.422750 0.0165 BFGS: 206 13:30:56 -32.422859 0.0332 BFGS: 207 13:30:56 -32.422995 0.0435 BFGS: 208 13:30:56 -32.423127 0.0748 BFGS: 209 13:30:56 -32.423266 0.0574 BFGS: 210 13:30:56 -32.423466 0.0831 BFGS: 211 13:30:56 -32.423725 0.0734 BFGS: 212 13:30:56 -32.423976 0.0387 BFGS: 213 13:30:56 -32.424154 0.0156 BFGS: 214 13:30:56 -32.424232 0.0598 BFGS: 215 13:30:56 -32.424260 0.0628 BFGS: 216 13:30:56 -32.424318 0.0442 BFGS: 217 13:30:56 -32.424365 0.0297 BFGS: 218 13:30:56 -32.424452 0.0176 BFGS: 219 13:30:56 -32.424572 0.0170 BFGS: 220 13:30:56 -32.424698 0.0123 BFGS: 221 13:30:56 -32.424718 0.0456 BFGS: 222 13:30:56 -32.424736 0.0415 BFGS: 223 13:30:56 -32.424764 0.0090 BFGS: 224 13:30:56 -32.424771 0.0069 BFGS: 225 13:30:56 -32.424795 0.0188 BFGS: 226 13:30:56 -32.424808 0.0204 BFGS: 227 13:30:56 -32.424837 0.0177 BFGS: 228 13:30:56 -32.424869 0.0133 BFGS: 229 13:30:56 -32.424929 0.0085 BFGS: 230 13:30:56 -32.425016 0.0055 BFGS: 231 13:30:56 -32.425183 0.0163 BFGS: 232 13:30:56 -32.425518 0.0321 BFGS: 233 13:30:57 -32.425851 0.0337 BFGS: 234 13:30:57 -32.426193 0.0180 BFGS: 235 13:30:57 -32.426518 0.0225 BFGS: 236 13:30:57 -32.426805 0.0475 BFGS: 237 13:30:57 -32.427073 0.0566 BFGS: 238 13:30:57 -32.427337 0.0661 BFGS: 239 13:30:57 -32.427590 0.0697 BFGS: 240 13:30:57 -32.427826 0.0798 BFGS: 241 13:30:57 -32.428039 0.0676 BFGS: 242 13:30:57 -32.428219 0.1068 BFGS: 243 13:30:57 -32.428379 0.0825 BFGS: 244 13:30:57 -32.428538 0.0870 BFGS: 245 13:30:57 -32.428660 0.0805 BFGS: 246 13:30:57 -32.428849 0.0524 BFGS: 247 13:30:57 -32.429057 0.0612 BFGS: 248 13:30:57 -32.429195 0.0635 BFGS: 249 13:30:57 -32.429192 0.1460 BFGS: 250 13:30:57 -32.429402 0.0100 BFGS: 251 13:30:57 -32.429447 0.0122 BFGS: 252 13:30:57 -32.429489 0.0647 BFGS: 253 13:30:57 -32.429527 0.0231 BFGS: 254 13:30:57 -32.429554 0.0164 BFGS: 255 13:30:57 -32.429592 0.0150 BFGS: 256 13:30:57 -32.429607 0.0072 BFGS: 257 13:30:57 -32.429613 0.0100 BFGS: 258 13:30:57 -32.429616 0.0092 BFGS: 259 13:30:57 -32.429619 0.0098 BFGS: 260 13:30:57 -32.429620 0.0051 BFGS: 261 13:30:57 -32.429621 0.0038 BFGS: 262 13:30:57 -32.429621 0.0031 BFGS: 263 13:30:57 -32.429622 0.0029 BFGS: 264 13:30:57 -32.429622 0.0028 BFGS: 265 13:30:57 -32.429624 0.0030 BFGS: 266 13:30:57 -32.429629 0.0047 BFGS: 267 13:30:57 -32.429642 0.0079 BFGS: 268 13:30:57 -32.429674 0.0136 BFGS: 269 13:30:57 -32.429749 0.0246 BFGS: 270 13:30:57 -32.429840 0.0295 BFGS: 271 13:30:57 -32.429961 0.0522 BFGS: 272 13:30:57 -32.430074 0.0391 BFGS: 273 13:30:57 -32.430214 0.0637 BFGS: 274 13:30:57 -32.430384 0.0554 BFGS: 275 13:30:57 -32.430533 0.0730 BFGS: 276 13:30:57 -32.430603 0.0215 BFGS: 277 13:30:57 -32.430655 0.0450 BFGS: 278 13:30:57 -32.430709 0.0511 BFGS: 279 13:30:57 -32.430811 0.0765 BFGS: 280 13:30:57 -32.430759 0.0712 BFGS: 281 13:30:57 -32.430972 0.0617 BFGS: 282 13:30:57 -32.431020 0.0194 BFGS: 283 13:30:57 -32.431080 0.0351 BFGS: 284 13:30:57 -32.431110 0.0862 BFGS: 285 13:30:57 -32.431166 0.0195 BFGS: 286 13:30:57 -32.431203 0.0096 BFGS: 287 13:30:57 -32.431213 0.0761 BFGS: 288 13:30:57 -32.431250 0.0039 BFGS: 289 13:30:57 -32.431264 0.0055 BFGS: 290 13:30:57 -32.431258 0.0550 BFGS: 291 13:30:57 -32.431278 0.0054 BFGS: 292 13:30:57 -32.431283 0.0069 BFGS: 293 13:30:57 -32.431289 0.0230 BFGS: 294 13:30:57 -32.431294 0.0068 BFGS: 295 13:30:57 -32.431297 0.0021 BFGS: 296 13:30:57 -32.431299 0.0012 BFGS: 297 13:30:57 -32.431299 0.0004 BFGS: 298 13:30:57 -32.431299 0.0006 BFGS: 299 13:30:57 -32.431299 0.0005 BFGS: 300 13:30:57 -32.431299 0.0002 BFGS: 301 13:30:57 -32.431299 0.0000 BFGS: 302 13:30:58 -32.431299 0.0000 BFGS: 303 13:30:58 -32.431299 0.0000 BFGS: 304 13:30:58 -32.431299 0.0000 BFGS: 305 13:30:58 -32.431299 0.0000 BFGS: 306 13:30:58 -32.431299 0.0000 BFGS: 307 13:30:58 -32.431299 0.0000 BFGS: 308 13:30:58 -32.431299 0.0000 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