element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 16:17:26 -28.380073 14.4944 BFGS: 1 16:17:26 -30.435994 13.8923 BFGS: 2 16:17:26 -32.533977 13.2339 BFGS: 3 16:17:26 -34.603273 12.3487 BFGS: 4 16:17:26 -36.560453 11.2963 BFGS: 5 16:17:26 -38.349745 10.1536 BFGS: 6 16:17:26 -39.928968 8.9680 BFGS: 7 16:17:26 -41.303898 7.6925 BFGS: 8 16:17:26 -42.512245 6.4376 BFGS: 9 16:17:26 -43.536764 5.1537 BFGS: 10 16:17:26 -44.372459 3.8913 BFGS: 11 16:17:26 -45.010473 3.0177 BFGS: 12 16:17:26 -45.442683 2.4413 BFGS: 13 16:17:26 -45.693547 1.8880 BFGS: 14 16:17:26 -45.817873 1.6983 BFGS: 15 16:17:26 -45.865654 1.2053 BFGS: 16 16:17:26 -45.892711 1.4171 BFGS: 17 16:17:26 -45.934842 1.4843 BFGS: 18 16:17:26 -45.983248 1.5545 BFGS: 19 16:17:26 -46.035710 1.5849 BFGS: 20 16:17:26 -46.089885 1.5960 BFGS: 21 16:17:26 -46.145045 1.5933 BFGS: 22 16:17:26 -46.200399 1.5822 BFGS: 23 16:17:26 -46.255620 1.5650 BFGS: 24 16:17:26 -46.310395 1.5435 BFGS: 25 16:17:26 -46.364578 1.5188 BFGS: 26 16:17:26 -46.418051 1.4918 BFGS: 27 16:17:26 -46.470767 1.4630 BFGS: 28 16:17:26 -46.522714 1.4328 BFGS: 29 16:17:26 -46.573930 1.4015 BFGS: 30 16:17:26 -46.624495 1.3693 BFGS: 31 16:17:26 -46.674552 1.3359 BFGS: 32 16:17:26 -46.724296 1.3010 BFGS: 33 16:17:26 -46.773957 1.2631 BFGS: 34 16:17:26 -46.823530 1.2127 BFGS: 35 16:17:26 -46.872192 1.1632 BFGS: 36 16:17:26 -46.916420 1.1337 BFGS: 37 16:17:26 -46.956951 1.0892 BFGS: 38 16:17:26 -46.994717 1.0578 BFGS: 39 16:17:26 -47.030507 1.0231 BFGS: 40 16:17:26 -47.064785 0.9937 BFGS: 41 16:17:26 -47.098044 0.9645 BFGS: 42 16:17:26 -47.130360 0.9376 BFGS: 43 16:17:26 -47.161707 0.9110 BFGS: 44 16:17:26 -47.191956 0.8855 BFGS: 45 16:17:26 -47.221057 0.8604 BFGS: 46 16:17:26 -47.249007 0.8359 BFGS: 47 16:17:26 -47.275870 0.8118 BFGS: 48 16:17:26 -47.301723 0.7882 BFGS: 49 16:17:26 -47.326667 0.7650 BFGS: 50 16:17:26 -47.350817 0.7423 BFGS: 51 16:17:26 -47.374319 0.7200 BFGS: 52 16:17:26 -47.397357 0.7175 BFGS: 53 16:17:26 -47.420151 0.7558 BFGS: 54 16:17:26 -47.442955 0.8025 BFGS: 55 16:17:26 -47.466024 0.8566 BFGS: 56 16:17:26 -47.489530 0.9159 BFGS: 57 16:17:26 -47.513405 0.9765 BFGS: 58 16:17:26 -47.537561 1.0349 BFGS: 59 16:17:26 -47.562268 1.0905 BFGS: 60 16:17:26 -47.588112 1.1455 BFGS: 61 16:17:26 -47.615857 1.2027 BFGS: 62 16:17:26 -47.644194 1.2575 BFGS: 63 16:17:26 -47.677858 1.3273 BFGS: 64 16:17:26 -47.710166 1.3836 BFGS: 65 16:17:26 -47.742648 1.4298 BFGS: 66 16:17:26 -47.775460 1.4650 BFGS: 67 16:17:26 -47.808400 1.4884 BFGS: 68 16:17:26 -47.841267 1.4998 BFGS: 69 16:17:26 -47.873835 1.4997 BFGS: 70 16:17:26 -47.905941 1.4887 BFGS: 71 16:17:26 -47.937449 1.4678 BFGS: 72 16:17:26 -47.968286 1.4380 BFGS: 73 16:17:26 -47.998414 1.4004 BFGS: 74 16:17:26 -48.027843 1.3558 BFGS: 75 16:17:26 -48.056618 1.3053 BFGS: 76 16:17:26 -48.084821 1.2495 BFGS: 77 16:17:26 -48.112558 1.1891 BFGS: 78 16:17:26 -48.139966 1.1246 BFGS: 79 16:17:26 -48.167195 1.0563 BFGS: 80 16:17:26 -48.194416 1.0041 BFGS: 81 16:17:26 -48.221802 1.0002 BFGS: 82 16:17:26 -48.249530 0.9919 BFGS: 83 16:17:26 -48.277765 0.9783 BFGS: 84 16:17:26 -48.306667 0.9583 BFGS: 85 16:17:26 -48.336364 0.9308 BFGS: 86 16:17:26 -48.367072 0.8947 BFGS: 87 16:17:26 -48.398883 0.8532 BFGS: 88 16:17:27 -48.431160 0.8128 BFGS: 89 16:17:27 -48.464463 0.7665 BFGS: 90 16:17:27 -48.498223 0.7339 BFGS: 91 16:17:27 -48.533187 0.6888 BFGS: 92 16:17:27 -48.568169 0.6746 BFGS: 93 16:17:27 -48.604589 0.6339 BFGS: 94 16:17:27 -48.640750 0.6262 BFGS: 95 16:17:27 -48.677905 0.5993 BFGS: 96 16:17:27 -48.714600 0.5833 BFGS: 97 16:17:27 -48.744797 0.7984 BFGS: 98 16:17:27 -48.785570 1.0502 BFGS: 99 16:17:27 -48.818406 1.0956 BFGS: 100 16:17:27 -48.850861 1.0437 BFGS: 101 16:17:27 -48.878400 0.9322 BFGS: 102 16:17:27 -48.903014 0.8000 BFGS: 103 16:17:27 -48.925601 0.6903 BFGS: 104 16:17:27 -48.946692 0.6098 BFGS: 105 16:17:27 -48.966820 0.5388 BFGS: 106 16:17:27 -48.986075 0.5093 BFGS: 107 16:17:27 -49.004715 0.5082 BFGS: 108 16:17:27 -49.022731 0.5053 BFGS: 109 16:17:27 -49.040281 0.5000 BFGS: 110 16:17:27 -49.057352 0.4931 BFGS: 111 16:17:27 -49.074056 0.4972 BFGS: 112 16:17:27 -49.090393 0.5254 BFGS: 113 16:17:27 -49.106496 0.5359 BFGS: 114 16:17:27 -49.122069 0.5425 BFGS: 115 16:17:27 -49.137174 0.5377 BFGS: 116 16:17:27 -49.151832 0.5328 BFGS: 117 16:17:27 -49.166054 0.5164 BFGS: 118 16:17:27 -49.179839 0.5018 BFGS: 119 16:17:27 -49.193168 0.5078 BFGS: 120 16:17:27 -49.206030 0.5093 BFGS: 121 16:17:27 -49.218348 0.5065 BFGS: 122 16:17:27 -49.230141 0.4917 BFGS: 123 16:17:27 -49.241180 0.4768 BFGS: 124 16:17:27 -49.251656 0.4400 BFGS: 125 16:17:27 -49.260924 0.4169 BFGS: 126 16:17:27 -49.269754 0.3485 BFGS: 127 16:17:27 -49.276603 0.3216 BFGS: 128 16:17:27 -49.283174 0.2149 BFGS: 129 16:17:27 -49.287138 0.2247 BFGS: 130 16:17:27 -49.290287 0.1286 BFGS: 131 16:17:27 -49.291367 0.1896 BFGS: 132 16:17:27 -49.292322 0.1161 BFGS: 133 16:17:27 -49.294818 0.1240 BFGS: 134 16:17:27 -49.297073 0.1698 BFGS: 135 16:17:27 -49.298286 0.1683 BFGS: 136 16:17:27 -49.299003 0.1246 BFGS: 137 16:17:27 -49.299621 0.1355 BFGS: 138 16:17:27 -49.300119 0.0905 BFGS: 139 16:17:27 -49.300377 0.0563 BFGS: 140 16:17:27 -49.300511 0.0505 BFGS: 141 16:17:27 -49.300712 0.0609 BFGS: 142 16:17:27 -49.301014 0.0819 BFGS: 143 16:17:27 -49.301358 0.0724 BFGS: 144 16:17:27 -49.301585 0.0328 BFGS: 145 16:17:27 -49.301667 0.0184 BFGS: 146 16:17:27 -49.301699 0.0216 BFGS: 147 16:17:27 -49.301766 0.0386 BFGS: 148 16:17:27 -49.301913 0.0597 BFGS: 149 16:17:27 -49.302198 0.0782 BFGS: 150 16:17:27 -49.302567 0.0786 BFGS: 151 16:17:27 -49.302824 0.0477 BFGS: 152 16:17:27 -49.302900 0.0112 BFGS: 153 16:17:27 -49.302907 0.0031 BFGS: 154 16:17:27 -49.302908 0.0015 BFGS: 155 16:17:27 -49.302908 0.0005 BFGS: 156 16:17:27 -49.302908 0.0002 BFGS: 157 16:17:27 -49.302908 0.0001 BFGS: 158 16:17:27 -49.302908 0.0001 BFGS: 159 16:17:27 -49.302908 0.0002 BFGS: 160 16:17:27 -49.302908 0.0004 BFGS: 161 16:17:27 -49.302908 0.0008 BFGS: 162 16:17:27 -49.302908 0.0014 BFGS: 163 16:17:27 -49.302908 0.0024 BFGS: 164 16:17:27 -49.302908 0.0039 BFGS: 165 16:17:27 -49.302909 0.0060 BFGS: 166 16:17:27 -49.302911 0.0083 BFGS: 167 16:17:27 -49.302914 0.0160 BFGS: 168 16:17:27 -49.302905 0.0204 BFGS: 169 16:17:27 -49.302915 0.0150 BFGS: 170 16:17:27 -49.302917 0.0093 BFGS: 171 16:17:27 -49.302918 0.0007 BFGS: 172 16:17:27 -49.302918 0.0004 BFGS: 173 16:17:27 -49.302918 0.0012 BFGS: 174 16:17:27 -49.302918 0.0020 BFGS: 175 16:17:27 -49.302919 0.0039 BFGS: 176 16:17:27 -49.302836 0.0559 BFGS: 177 16:17:27 -49.302919 0.0024 BFGS: 178 16:17:27 -49.302919 0.0015 BFGS: 179 16:17:27 -49.302919 0.0002 BFGS: 180 16:17:27 -49.302919 0.0002 BFGS: 181 16:17:27 -49.302919 0.0012 BFGS: 182 16:17:27 -49.302900 0.0267 BFGS: 183 16:17:27 -49.302919 0.0008 BFGS: 184 16:17:27 -49.302920 0.0006 BFGS: 185 16:17:27 -49.302920 0.0001 BFGS: 186 16:17:27 -49.302920 0.0002 BFGS: 187 16:17:27 -49.302920 0.0007 BFGS: 188 16:17:27 -49.302915 0.0133 BFGS: 189 16:17:27 -49.302920 0.0005 BFGS: 190 16:17:27 -49.302920 0.0003 BFGS: 191 16:17:27 -49.302920 0.0003 BFGS: 192 16:17:27 -49.302920 0.0004 BFGS: 193 16:17:27 -49.302919 0.0039 BFGS: 194 16:17:27 -49.302920 0.0003 BFGS: 195 16:17:27 -49.302920 0.0003 BFGS: 196 16:17:27 -49.302914 0.0147 BFGS: 197 16:17:27 -49.302920 0.0002 BFGS: 198 16:17:27 -49.302920 0.0002 BFGS: 199 16:17:27 -49.302919 0.0059 BFGS: 200 16:17:27 -49.302920 0.0001 BFGS: 201 16:17:27 -49.302920 0.0001 BFGS: 202 16:17:27 -49.302905 0.0231 BFGS: 203 16:17:27 -49.302920 0.0001 BFGS: 204 16:17:27 -49.302920 0.0001 BFGS: 205 16:17:27 -49.301700 0.2051 BFGS: 206 16:17:27 -49.302920 0.0001 BFGS: 207 16:17:27 -49.302920 0.0001 BFGS: 208 16:17:27 -49.299973 0.3198 BFGS: 209 16:17:27 -49.302920 0.0001 BFGS: 210 16:17:27 -49.302920 0.0001 BFGS: 211 16:17:27 -49.302284 0.1486 BFGS: 212 16:17:27 -49.302920 0.0001 BFGS: 213 16:17:27 -49.302920 0.0001 BFGS: 214 16:17:27 -49.302255 0.1520 BFGS: 215 16:17:27 -49.302920 0.0001 BFGS: 216 16:17:27 -49.302920 0.0001 BFGS: 217 16:17:27 -49.301488 0.2230 BFGS: 218 16:17:27 -49.302920 0.0001 BFGS: 219 16:17:27 -49.302920 0.0001 BFGS: 220 16:17:27 -49.300376 0.2971 BFGS: 221 16:17:27 -49.302920 0.0001 BFGS: 222 16:17:27 -49.302920 0.0003 BFGS: 223 16:17:27 -49.302920 0.0003 BFGS: 224 16:17:27 -49.302920 0.0004 BFGS: 225 16:17:27 -49.302920 0.0005 BFGS: 226 16:17:27 -49.302920 0.0007 BFGS: 227 16:17:27 -49.302920 0.0009 BFGS: 228 16:17:27 -49.302920 0.0011 BFGS: 229 16:17:27 -49.302920 0.0012 BFGS: 230 16:17:27 -49.302920 0.0014 BFGS: 231 16:17:27 -49.302920 0.0017 BFGS: 232 16:17:27 -49.302920 0.0022 BFGS: 233 16:17:27 -49.302921 0.0040 BFGS: 234 16:17:27 -49.302922 0.0051 BFGS: 235 16:17:27 -49.302923 0.0052 BFGS: 236 16:17:27 -49.302924 0.0015 BFGS: 237 16:17:27 -49.302925 0.0045 BFGS: 238 16:17:27 -49.302925 0.0007 BFGS: 239 16:17:27 -49.302925 0.0005 BFGS: 240 16:17:27 -49.302925 0.0044 BFGS: 241 16:17:27 -49.302925 0.0002 BFGS: 242 16:17:27 -49.302925 0.0004 BFGS: 243 16:17:27 -49.302925 0.0031 BFGS: 244 16:17:27 -49.302925 0.0004 BFGS: 245 16:17:27 -49.302925 0.0004 BFGS: 246 16:17:27 -49.302926 0.0016 BFGS: 247 16:17:27 -49.302926 0.0004 BFGS: 248 16:17:27 -49.302926 0.0002 BFGS: 249 16:17:27 -49.302926 0.0010 BFGS: 250 16:17:27 -49.302926 0.0001 BFGS: 251 16:17:27 -49.302926 0.0001 BFGS: 252 16:17:27 -49.302926 0.0008 BFGS: 253 16:17:27 -49.302926 0.0000 BFGS: 254 16:17:27 -49.302926 0.0001 BFGS: 255 16:17:27 -49.302926 0.0007 BFGS: 256 16:17:27 -49.302926 0.0000 BFGS: 257 16:17:27 -49.302926 0.0000 BFGS: 258 16:17:27 -49.302926 0.0005 BFGS: 259 16:17:27 -49.302926 0.0000 BFGS: 260 16:17:27 -49.302926 0.0001 BFGS: 261 16:17:27 -49.302926 0.0003 BFGS: 262 16:17:27 -49.302926 0.0001 BFGS: 263 16:17:27 -49.302926 0.0000 BFGS: 264 16:17:27 -49.302926 0.0001 BFGS: 265 16:17:27 -49.302926 0.0000 BFGS: 266 16:17:27 -49.302926 0.0000 BFGS: 267 16:17:27 -49.302926 0.0001 BFGS: 268 16:17:27 -49.302926 0.0000 BFGS: 269 16:17:27 -49.302926 0.0000 BFGS: 270 16:17:27 -49.302926 0.0001 BFGS: 271 16:17:27 -49.302926 0.0000 BFGS: 272 16:17:27 -49.302926 0.0000 BFGS: 273 16:17:27 -49.302926 0.0001 BFGS: 274 16:17:27 -49.302926 0.0000 BFGS: 275 16:17:27 -49.302926 0.0000 BFGS: 276 16:17:27 -49.302926 0.0000 BFGS: 277 16:17:27 -49.302926 0.0000 BFGS: 278 16:17:27 -49.302926 0.0000 BFGS: 279 16:17:27 -49.302926 0.0000 BFGS: 280 16:17:27 -49.302926 0.0000 BFGS: 281 16:17:27 -49.302926 0.0000 BFGS: 282 16:17:27 -49.302926 0.0000 BFGS: 283 16:17:27 -49.302926 0.0000 BFGS: 284 16:17:27 -49.302926 0.0000 BFGS: 285 16:17:27 -49.302926 0.0000 BFGS: 286 16:17:27 -49.302926 0.0000 BFGS: 287 16:17:27 -49.302926 0.0000 BFGS: 288 16:17:28 -49.302926 0.0000 BFGS: 289 16:17:28 -49.302926 0.0000 BFGS: 290 16:17:28 -49.302926 0.0000 BFGS: 291 16:17:28 -49.302926 0.0000 BFGS: 292 16:17:28 -49.302926 0.0000 BFGS: 293 16:17:28 -49.302926 0.0000 BFGS: 294 16:17:28 -49.302926 0.0000 BFGS: 295 16:17:28 -49.302926 0.0000 BFGS: 296 16:17:28 -49.302926 0.0000 BFGS: 297 16:17:28 -49.302926 0.0000 BFGS: 298 16:17:28 -49.302926 0.0000 BFGS: 299 16:17:28 -49.302926 0.0000 BFGS: 300 16:17:28 -49.302926 0.0000 BFGS: 301 16:17:28 -49.302926 0.0000 BFGS: 302 16:17:28 -49.302926 0.0000 BFGS: 303 16:17:28 -49.302926 0.0000 BFGS: 304 16:17:28 -49.302926 0.0000 BFGS: 305 16:17:28 -49.302926 0.0000 BFGS: 306 16:17:28 -49.302926 0.0000 BFGS: 307 16:17:28 -49.302926 0.0000 BFGS: 308 16:17:28 -49.302926 0.0000 BFGS: 309 16:17:28 -49.302926 0.0000 BFGS: 310 16:17:28 -49.302926 0.0000 BFGS: 311 16:17:28 -49.302926 0.0000 BFGS: 312 16:17:28 -49.302926 0.0000 BFGS: 313 16:17:28 -49.302926 0.0000 Minimization converged after 313 steps. Maximum force component: 5.10094023317592e-10 eV/Angstrom Maximum stress component: 1.5825447955329398e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.22838054e-01 0.00000000e+00 8.08603236e-01] [7.71619462e-02 0.00000000e+00 1.91396764e-01] [4.22838054e-01 5.00000000e-01 8.08603236e-01] [5.77161946e-01 5.00000000e-01 1.91396764e-01] [4.61470501e-01 0.00000000e+00 6.54095752e-01] [5.38529499e-01 0.00000000e+00 3.45904248e-01] [9.61470501e-01 5.00000000e-01 6.54095752e-01] [3.85294992e-02 5.00000000e-01 3.45904248e-01] [8.46065254e-01 0.00000000e+00 1.15650108e-01] [1.53934746e-01 2.81434563e-33 8.84349892e-01] [3.46065254e-01 5.00000000e-01 1.15650108e-01] [6.53934746e-01 5.00000000e-01 8.84349892e-01] [2.30684982e-01 1.00512344e-33 5.77277940e-01] [7.69315018e-01 0.00000000e+00 4.22722060e-01] [7.30684982e-01 5.00000000e-01 5.77277940e-01] [2.69315018e-01 5.00000000e-01 4.22722060e-01]] cellpar = Cell([[10.90252495307327, 9.77888419987836e-17, -2.091214484213146], [2.1262157732290222e-17, 3.8322257127552706, 1.9450463326819438e-18], [-0.19064621543373997, 5.310062733372822e-18, 6.043299860964392]]) forces = [[ 5.59166912e-12 3.48092368e-29 -1.42021733e-11] [-5.59166912e-12 -3.48092368e-29 1.42021733e-11] [ 5.59166912e-12 3.48092368e-29 -1.42021733e-11] [-5.59166912e-12 -3.48092368e-29 1.42021733e-11] [-4.74833021e-12 -3.17940502e-29 1.01480066e-11] [ 4.74833021e-12 3.17940502e-29 -1.01480066e-11] [-4.74833021e-12 -3.17940502e-29 1.01480066e-11] [ 4.74833021e-12 3.17940502e-29 -1.01480066e-11] [-2.24403483e-10 -1.46691857e-27 5.10094023e-10] [ 2.24403483e-10 1.46691857e-27 -5.10094023e-10] [-2.24403483e-10 -1.46691857e-27 5.10094023e-10] [ 2.24403483e-10 1.46691857e-27 -5.10094023e-10] [-1.70692276e-10 -1.11492084e-27 3.88763372e-10] [ 1.70692276e-10 1.11492084e-27 -3.88763372e-10] [-1.70692276e-10 -1.11492084e-27 3.88763372e-10] [ 1.70692276e-10 1.11492084e-27 -3.88763372e-10]] stress = [ 3.12009451e-12 2.40511443e-12 1.58254480e-11 5.62802360e-29 -7.02736523e-12 -2.33239856e-29] energy per atom = -3.0814328506526514 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0