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_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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 -34.603272 12.3487 BFGS: 4 16:17:26 -36.560453 11.2963 BFGS: 5 16:17:26 -38.349744 10.1536 BFGS: 6 16:17:26 -39.928967 8.9680 BFGS: 7 16:17:26 -41.303897 7.6925 BFGS: 8 16:17:26 -42.512244 6.4376 BFGS: 9 16:17:26 -43.536763 5.1537 BFGS: 10 16:17:26 -44.372458 3.8913 BFGS: 11 16:17:26 -45.010472 3.0177 BFGS: 12 16:17:26 -45.442682 2.4413 BFGS: 13 16:17:26 -45.693546 1.8880 BFGS: 14 16:17:26 -45.817872 1.6983 BFGS: 15 16:17:26 -45.865653 1.2053 BFGS: 16 16:17:26 -45.892709 1.4171 BFGS: 17 16:17:26 -45.934840 1.4843 BFGS: 18 16:17:26 -45.983247 1.5545 BFGS: 19 16:17:26 -46.035708 1.5849 BFGS: 20 16:17:26 -46.089884 1.5960 BFGS: 21 16:17:26 -46.145044 1.5933 BFGS: 22 16:17:26 -46.200398 1.5822 BFGS: 23 16:17:26 -46.255619 1.5650 BFGS: 24 16:17:26 -46.310394 1.5435 BFGS: 25 16:17:26 -46.364577 1.5188 BFGS: 26 16:17:26 -46.418049 1.4918 BFGS: 27 16:17:26 -46.470766 1.4630 BFGS: 28 16:17:26 -46.522713 1.4329 BFGS: 29 16:17:26 -46.573928 1.4015 BFGS: 30 16:17:26 -46.624494 1.3693 BFGS: 31 16:17:26 -46.674550 1.3359 BFGS: 32 16:17:26 -46.724294 1.3010 BFGS: 33 16:17:26 -46.773956 1.2631 BFGS: 34 16:17:26 -46.823528 1.2127 BFGS: 35 16:17:26 -46.872191 1.1633 BFGS: 36 16:17:26 -46.916419 1.1337 BFGS: 37 16:17:26 -46.956950 1.0892 BFGS: 38 16:17:26 -46.994716 1.0578 BFGS: 39 16:17:26 -47.030505 1.0231 BFGS: 40 16:17:26 -47.064784 0.9937 BFGS: 41 16:17:26 -47.098043 0.9645 BFGS: 42 16:17:26 -47.130359 0.9376 BFGS: 43 16:17:26 -47.161705 0.9110 BFGS: 44 16:17:26 -47.191955 0.8855 BFGS: 45 16:17:26 -47.221055 0.8604 BFGS: 46 16:17:26 -47.249006 0.8359 BFGS: 47 16:17:26 -47.275869 0.8118 BFGS: 48 16:17:26 -47.301722 0.7882 BFGS: 49 16:17:26 -47.326666 0.7650 BFGS: 50 16:17:26 -47.350815 0.7423 BFGS: 51 16:17:26 -47.374318 0.7200 BFGS: 52 16:17:26 -47.397356 0.7175 BFGS: 53 16:17:26 -47.420150 0.7558 BFGS: 54 16:17:26 -47.442954 0.8025 BFGS: 55 16:17:26 -47.466023 0.8566 BFGS: 56 16:17:26 -47.489529 0.9159 BFGS: 57 16:17:26 -47.513404 0.9765 BFGS: 58 16:17:26 -47.537561 1.0349 BFGS: 59 16:17:26 -47.562267 1.0905 BFGS: 60 16:17:26 -47.588111 1.1455 BFGS: 61 16:17:26 -47.615855 1.2027 BFGS: 62 16:17:26 -47.644191 1.2575 BFGS: 63 16:17:26 -47.677857 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 -47.775461 1.4650 BFGS: 67 16:17:26 -47.808402 1.4884 BFGS: 68 16:17:26 -47.841270 1.4998 BFGS: 69 16:17:26 -47.873838 1.4997 BFGS: 70 16:17:26 -47.905945 1.4887 BFGS: 71 16:17:26 -47.937454 1.4678 BFGS: 72 16:17:26 -47.968292 1.4380 BFGS: 73 16:17:26 -47.998419 1.4003 BFGS: 74 16:17:26 -48.027850 1.3558 BFGS: 75 16:17:26 -48.056626 1.3053 BFGS: 76 16:17:26 -48.084830 1.2495 BFGS: 77 16:17:26 -48.112568 1.1891 BFGS: 78 16:17:26 -48.139977 1.1245 BFGS: 79 16:17:26 -48.167208 1.0563 BFGS: 80 16:17:26 -48.194432 1.0041 BFGS: 81 16:17:26 -48.221820 1.0002 BFGS: 82 16:17:26 -48.249551 0.9919 BFGS: 83 16:17:26 -48.277789 0.9783 BFGS: 84 16:17:26 -48.306695 0.9583 BFGS: 85 16:17:26 -48.336396 0.9308 BFGS: 86 16:17:26 -48.367109 0.8947 BFGS: 87 16:17:26 -48.398925 0.8531 BFGS: 88 16:17:26 -48.431206 0.8128 BFGS: 89 16:17:26 -48.464515 0.7664 BFGS: 90 16:17:26 -48.498280 0.7339 BFGS: 91 16:17:26 -48.533250 0.6887 BFGS: 92 16:17:26 -48.568235 0.6745 BFGS: 93 16:17:26 -48.604660 0.6339 BFGS: 94 16:17:26 -48.640827 0.6261 BFGS: 95 16:17:26 -48.677985 0.5992 BFGS: 96 16:17:26 -48.714683 0.5832 BFGS: 97 16:17:26 -48.744900 0.7990 BFGS: 98 16:17:26 -48.785646 1.0503 BFGS: 99 16:17:26 -48.818480 1.0955 BFGS: 100 16:17:26 -48.850924 1.0434 BFGS: 101 16:17:26 -48.878455 0.9319 BFGS: 102 16:17:26 -48.903065 0.7996 BFGS: 103 16:17:26 -48.925648 0.6900 BFGS: 104 16:17:26 -48.946737 0.6095 BFGS: 105 16:17:26 -48.966863 0.5385 BFGS: 106 16:17:26 -48.986116 0.5092 BFGS: 107 16:17:26 -49.004755 0.5081 BFGS: 108 16:17:26 -49.022770 0.5052 BFGS: 109 16:17:26 -49.040319 0.4999 BFGS: 110 16:17:26 -49.057390 0.4930 BFGS: 111 16:17:26 -49.074094 0.4973 BFGS: 112 16:17:26 -49.090431 0.5255 BFGS: 113 16:17:26 -49.106532 0.5359 BFGS: 114 16:17:26 -49.122104 0.5426 BFGS: 115 16:17:26 -49.137208 0.5378 BFGS: 116 16:17:26 -49.151866 0.5328 BFGS: 117 16:17:26 -49.166086 0.5163 BFGS: 118 16:17:26 -49.179870 0.5018 BFGS: 119 16:17:26 -49.193197 0.5077 BFGS: 120 16:17:26 -49.206058 0.5092 BFGS: 121 16:17:26 -49.218375 0.5064 BFGS: 122 16:17:26 -49.230166 0.4916 BFGS: 123 16:17:26 -49.241202 0.4767 BFGS: 124 16:17:26 -49.251677 0.4398 BFGS: 125 16:17:26 -49.260940 0.4169 BFGS: 126 16:17:26 -49.269770 0.3484 BFGS: 127 16:17:26 -49.276615 0.3215 BFGS: 128 16:17:26 -49.283182 0.2149 BFGS: 129 16:17:26 -49.287146 0.2245 BFGS: 130 16:17:26 -49.290292 0.1287 BFGS: 131 16:17:26 -49.291370 0.1892 BFGS: 132 16:17:26 -49.292326 0.1159 BFGS: 133 16:17:26 -49.294819 0.1234 BFGS: 134 16:17:26 -49.297073 0.1690 BFGS: 135 16:17:26 -49.298287 0.1679 BFGS: 136 16:17:26 -49.299003 0.1245 BFGS: 137 16:17:26 -49.299620 0.1351 BFGS: 138 16:17:26 -49.300118 0.0902 BFGS: 139 16:17:26 -49.300377 0.0561 BFGS: 140 16:17:26 -49.300511 0.0505 BFGS: 141 16:17:26 -49.300712 0.0605 BFGS: 142 16:17:26 -49.301013 0.0814 BFGS: 143 16:17:26 -49.301356 0.0720 BFGS: 144 16:17:26 -49.301583 0.0327 BFGS: 145 16:17:26 -49.301666 0.0185 BFGS: 146 16:17:26 -49.301698 0.0216 BFGS: 147 16:17:26 -49.301764 0.0385 BFGS: 148 16:17:26 -49.301911 0.0594 BFGS: 149 16:17:27 -49.302196 0.0778 BFGS: 150 16:17:27 -49.302565 0.0783 BFGS: 151 16:17:27 -49.302822 0.0476 BFGS: 152 16:17:27 -49.302899 0.0111 BFGS: 153 16:17:27 -49.302906 0.0031 BFGS: 154 16:17:27 -49.302906 0.0015 BFGS: 155 16:17:27 -49.302906 0.0005 BFGS: 156 16:17:27 -49.302906 0.0002 BFGS: 157 16:17:27 -49.302906 0.0001 BFGS: 158 16:17:27 -49.302906 0.0001 BFGS: 159 16:17:27 -49.302906 0.0002 BFGS: 160 16:17:27 -49.302906 0.0004 BFGS: 161 16:17:27 -49.302906 0.0008 BFGS: 162 16:17:27 -49.302906 0.0014 BFGS: 163 16:17:27 -49.302906 0.0024 BFGS: 164 16:17:27 -49.302906 0.0039 BFGS: 165 16:17:27 -49.302907 0.0061 BFGS: 166 16:17:27 -49.302909 0.0083 BFGS: 167 16:17:27 -49.302912 0.0159 BFGS: 168 16:17:27 -49.302904 0.0197 BFGS: 169 16:17:27 -49.302914 0.0148 BFGS: 170 16:17:27 -49.302915 0.0090 BFGS: 171 16:17:27 -49.302916 0.0007 BFGS: 172 16:17:27 -49.302916 0.0004 BFGS: 173 16:17:27 -49.302916 0.0013 BFGS: 174 16:17:27 -49.302916 0.0021 BFGS: 175 16:17:27 -49.302917 0.0041 BFGS: 176 16:17:27 -49.302811 0.0630 BFGS: 177 16:17:27 -49.302917 0.0024 BFGS: 178 16:17:27 -49.302917 0.0015 BFGS: 179 16:17:27 -49.302918 0.0002 BFGS: 180 16:17:27 -49.302918 0.0002 BFGS: 181 16:17:27 -49.302918 0.0012 BFGS: 182 16:17:27 -49.302896 0.0276 BFGS: 183 16:17:27 -49.302918 0.0008 BFGS: 184 16:17:27 -49.302918 0.0006 BFGS: 185 16:17:27 -49.302918 0.0001 BFGS: 186 16:17:27 -49.302918 0.0002 BFGS: 187 16:17:27 -49.302918 0.0007 BFGS: 188 16:17:27 -49.302913 0.0140 BFGS: 189 16:17:27 -49.302918 0.0004 BFGS: 190 16:17:27 -49.302918 0.0003 BFGS: 191 16:17:27 -49.302918 0.0003 BFGS: 192 16:17:27 -49.302918 0.0004 BFGS: 193 16:17:27 -49.302917 0.0047 BFGS: 194 16:17:27 -49.302918 0.0003 BFGS: 195 16:17:27 -49.302918 0.0002 BFGS: 196 16:17:27 -49.302916 0.0088 BFGS: 197 16:17:27 -49.302918 0.0002 BFGS: 198 16:17:27 -49.302918 0.0002 BFGS: 199 16:17:27 -49.302916 0.0081 BFGS: 200 16:17:27 -49.302918 0.0001 BFGS: 201 16:17:27 -49.302918 0.0001 BFGS: 202 16:17:27 -49.302894 0.0290 BFGS: 203 16:17:27 -49.302918 0.0001 BFGS: 204 16:17:27 -49.302918 0.0001 BFGS: 205 16:17:27 -49.301540 0.2180 BFGS: 206 16:17:27 -49.302918 0.0001 BFGS: 207 16:17:27 -49.302918 0.0001 BFGS: 208 16:17:27 -49.300029 0.3166 BFGS: 209 16:17:27 -49.302918 0.0001 BFGS: 210 16:17:27 -49.302918 0.0001 BFGS: 211 16:17:27 -49.301925 0.1857 BFGS: 212 16:17:27 -49.302918 0.0001 BFGS: 213 16:17:27 -49.302918 0.0002 BFGS: 214 16:17:27 -49.302918 0.0003 BFGS: 215 16:17:27 -49.302918 0.0003 BFGS: 216 16:17:27 -49.302918 0.0007 BFGS: 217 16:17:27 -49.302918 0.0010 BFGS: 218 16:17:27 -49.302918 0.0016 BFGS: 219 16:17:27 -49.302918 0.0023 BFGS: 220 16:17:27 -49.302919 0.0031 BFGS: 221 16:17:27 -49.302919 0.0035 BFGS: 222 16:17:27 -49.302920 0.0039 BFGS: 223 16:17:27 -49.302921 0.0054 BFGS: 224 16:17:27 -49.302923 0.0026 BFGS: 225 16:17:27 -49.302922 0.0091 BFGS: 226 16:17:27 -49.302923 0.0021 BFGS: 227 16:17:27 -49.302923 0.0004 BFGS: 228 16:17:27 -49.302924 0.0013 BFGS: 229 16:17:27 -49.302924 0.0013 BFGS: 230 16:17:27 -49.302924 0.0012 BFGS: 231 16:17:27 -49.302924 0.0005 BFGS: 232 16:17:27 -49.302924 0.0016 BFGS: 233 16:17:27 -49.302924 0.0001 BFGS: 234 16:17:27 -49.302924 0.0005 BFGS: 235 16:17:27 -49.302924 0.0004 BFGS: 236 16:17:27 -49.302924 0.0004 BFGS: 237 16:17:27 -49.302924 0.0003 BFGS: 238 16:17:27 -49.302924 0.0004 BFGS: 239 16:17:27 -49.302924 0.0004 BFGS: 240 16:17:27 -49.302924 0.0004 BFGS: 241 16:17:27 -49.302924 0.0000 BFGS: 242 16:17:27 -49.302924 0.0001 BFGS: 243 16:17:27 -49.302924 0.0003 BFGS: 244 16:17:27 -49.302924 0.0001 BFGS: 245 16:17:27 -49.302924 0.0001 BFGS: 246 16:17:27 -49.302924 0.0001 BFGS: 247 16:17:27 -49.302924 0.0000 BFGS: 248 16:17:27 -49.302924 0.0000 BFGS: 249 16:17:27 -49.302924 0.0001 BFGS: 250 16:17:27 -49.302924 0.0000 BFGS: 251 16:17:27 -49.302924 0.0000 BFGS: 252 16:17:27 -49.302924 0.0000 BFGS: 253 16:17:27 -49.302924 0.0000 BFGS: 254 16:17:27 -49.302924 0.0000 BFGS: 255 16:17:27 -49.302924 0.0000 BFGS: 256 16:17:27 -49.302924 0.0000 BFGS: 257 16:17:27 -49.302924 0.0000 BFGS: 258 16:17:27 -49.302924 0.0000 BFGS: 259 16:17:27 -49.302924 0.0000 BFGS: 260 16:17:27 -49.302924 0.0000 BFGS: 261 16:17:27 -49.302924 0.0000 BFGS: 262 16:17:27 -49.302924 0.0000 BFGS: 263 16:17:27 -49.302924 0.0000 BFGS: 264 16:17:27 -49.302924 0.0000 BFGS: 265 16:17:27 -49.302924 0.0000 BFGS: 266 16:17:27 -49.302924 0.0000 BFGS: 267 16:17:27 -49.302924 0.0000 BFGS: 268 16:17:27 -49.302924 0.0000 BFGS: 269 16:17:27 -49.302924 0.0000 BFGS: 270 16:17:27 -49.302924 0.0000 BFGS: 271 16:17:27 -49.302924 0.0000 BFGS: 272 16:17:27 -49.302924 0.0000 BFGS: 273 16:17:27 -49.302924 0.0000 BFGS: 274 16:17:27 -49.302924 0.0000 BFGS: 275 16:17:27 -49.302924 0.0000 BFGS: 276 16:17:27 -49.302924 0.0000 BFGS: 277 16:17:27 -49.302924 0.0000 BFGS: 278 16:17:27 -49.302924 0.0000 BFGS: 279 16:17:27 -49.302924 0.0000 BFGS: 280 16:17:27 -49.302924 0.0000 BFGS: 281 16:17:27 -49.302924 0.0000 BFGS: 282 16:17:27 -49.302924 0.0000 BFGS: 283 16:17:27 -49.302924 0.0000 BFGS: 284 16:17:27 -49.302924 0.0000 BFGS: 285 16:17:27 -49.302924 0.0000 BFGS: 286 16:17:27 -49.302924 0.0000 BFGS: 287 16:17:27 -49.302924 0.0000 BFGS: 288 16:17:27 -49.302924 0.0000 BFGS: 289 16:17:27 -49.302924 0.0000 BFGS: 290 16:17:27 -49.302924 0.0000 BFGS: 291 16:17:27 -49.302924 0.0000 BFGS: 292 16:17:27 -49.302924 0.0000 BFGS: 293 16:17:27 -49.302924 0.0000 BFGS: 294 16:17:27 -49.302924 0.0000 BFGS: 295 16:17:27 -49.302924 0.0000 Minimization converged after 295 steps. Maximum force component: 6.121756632905761e-09 eV/Angstrom Maximum stress component: 2.1032460446275968e-10 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 = [[9.22839598e-01 0.00000000e+00 8.08605015e-01] [7.71604021e-02 3.01537030e-33 1.91394985e-01] [4.22839598e-01 5.00000000e-01 8.08605015e-01] [5.77160402e-01 5.00000000e-01 1.91394985e-01] [4.61471272e-01 0.00000000e+00 6.54096640e-01] [5.38528728e-01 0.00000000e+00 3.45903360e-01] [9.61471272e-01 5.00000000e-01 6.54096640e-01] [3.85287281e-02 5.00000000e-01 3.45903360e-01] [8.46068335e-01 0.00000000e+00 1.15653658e-01] [1.53931665e-01 0.00000000e+00 8.84346342e-01] [3.46068335e-01 5.00000000e-01 1.15653658e-01] [6.53931665e-01 5.00000000e-01 8.84346342e-01] [2.30684363e-01 0.00000000e+00 5.77277226e-01] [7.69315637e-01 0.00000000e+00 4.22722774e-01] [7.30684363e-01 5.00000000e-01 5.77277226e-01] [2.69315637e-01 5.00000000e-01 4.22722774e-01]] cellpar = Cell([[10.895125340693156, -5.595379028233418e-17, -2.0792678329754724], [-1.8158362751012213e-17, 3.8322257309113232, 1.1783199186432987e-17], [-0.18841354567704083, 1.6688393803648698e-17, 6.048098288479328]]) forces = [[-2.71775466e-12 3.31229677e-29 7.84817776e-12] [ 2.71775466e-12 -3.31229677e-29 -7.84817776e-12] [-2.71775466e-12 3.31229677e-29 7.84817776e-12] [ 2.71775466e-12 -3.31229677e-29 -7.84817776e-12] [ 3.27466191e-11 -3.20130111e-28 -6.43618164e-11] [-3.27466191e-11 3.20130111e-28 6.43618164e-11] [ 3.27466191e-11 -3.20130111e-28 -6.43618164e-11] [-3.27466191e-11 3.20130111e-28 6.43618164e-11] [-2.71485820e-09 2.85952292e-26 6.12175663e-09] [ 2.71485820e-09 -2.85952292e-26 -6.12175663e-09] [-2.71485820e-09 2.85952292e-26 6.12175663e-09] [ 2.71485820e-09 -2.85952292e-26 -6.12175663e-09] [-2.13947505e-09 2.25326048e-26 4.82348179e-09] [ 2.13947505e-09 -2.25326048e-26 -4.82348179e-09] [-2.13947505e-09 2.25326048e-26 4.82348179e-09] [ 2.13947505e-09 -2.25326048e-26 -4.82348179e-09]] stress = [ 4.13367491e-11 3.43811272e-11 2.10324604e-10 -6.37076720e-28 -9.32425210e-11 2.62080134e-28] energy per atom = -3.081432742298428 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0