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 09:37:15 -28.380073 14.494421 BFGS: 1 09:37:15 -30.435994 13.892250 BFGS: 2 09:37:15 -32.533977 13.233860 BFGS: 3 09:37:15 -34.603272 12.348688 BFGS: 4 09:37:15 -36.560453 11.296332 BFGS: 5 09:37:15 -38.349744 10.153620 BFGS: 6 09:37:15 -39.928967 8.968030 BFGS: 7 09:37:15 -41.303897 7.692475 BFGS: 8 09:37:15 -42.512244 6.437635 BFGS: 9 09:37:15 -43.536763 5.153660 BFGS: 10 09:37:15 -44.372458 3.891298 BFGS: 11 09:37:15 -45.010472 3.017691 BFGS: 12 09:37:15 -45.442682 2.441304 BFGS: 13 09:37:15 -45.693546 1.888037 BFGS: 14 09:37:15 -45.817872 1.698257 BFGS: 15 09:37:15 -45.865653 1.205273 BFGS: 16 09:37:15 -45.892709 1.417092 BFGS: 17 09:37:15 -45.934840 1.484287 BFGS: 18 09:37:15 -45.983247 1.554536 BFGS: 19 09:37:15 -46.035708 1.584944 BFGS: 20 09:37:15 -46.089884 1.595989 BFGS: 21 09:37:15 -46.145044 1.593280 BFGS: 22 09:37:15 -46.200398 1.582207 BFGS: 23 09:37:15 -46.255619 1.564960 BFGS: 24 09:37:15 -46.310394 1.543496 BFGS: 25 09:37:15 -46.364577 1.518836 BFGS: 26 09:37:15 -46.418049 1.491840 BFGS: 27 09:37:15 -46.470766 1.463037 BFGS: 28 09:37:15 -46.522713 1.432850 BFGS: 29 09:37:15 -46.573928 1.401544 BFGS: 30 09:37:15 -46.624494 1.369261 BFGS: 31 09:37:15 -46.674550 1.335919 BFGS: 32 09:37:15 -46.724294 1.301031 BFGS: 33 09:37:15 -46.773956 1.263075 BFGS: 34 09:37:15 -46.823528 1.212682 BFGS: 35 09:37:15 -46.872191 1.163251 BFGS: 36 09:37:15 -46.916419 1.133665 BFGS: 37 09:37:15 -46.956950 1.089183 BFGS: 38 09:37:15 -46.994716 1.057766 BFGS: 39 09:37:15 -47.030505 1.023138 BFGS: 40 09:37:15 -47.064784 0.993664 BFGS: 41 09:37:15 -47.098043 0.964497 BFGS: 42 09:37:15 -47.130359 0.937571 BFGS: 43 09:37:15 -47.161705 0.911044 BFGS: 44 09:37:15 -47.191955 0.885496 BFGS: 45 09:37:15 -47.221055 0.860369 BFGS: 46 09:37:15 -47.249006 0.835886 BFGS: 47 09:37:15 -47.275869 0.811811 BFGS: 48 09:37:16 -47.301722 0.788214 BFGS: 49 09:37:16 -47.326666 0.765019 BFGS: 50 09:37:16 -47.350815 0.742294 BFGS: 51 09:37:16 -47.374318 0.720036 BFGS: 52 09:37:16 -47.397356 0.717475 BFGS: 53 09:37:16 -47.420150 0.755822 BFGS: 54 09:37:16 -47.442954 0.802502 BFGS: 55 09:37:16 -47.466023 0.856591 BFGS: 56 09:37:16 -47.489529 0.915898 BFGS: 57 09:37:16 -47.513404 0.976520 BFGS: 58 09:37:16 -47.537561 1.034881 BFGS: 59 09:37:16 -47.562267 1.090487 BFGS: 60 09:37:16 -47.588111 1.145494 BFGS: 61 09:37:16 -47.615855 1.202694 BFGS: 62 09:37:16 -47.644191 1.257468 BFGS: 63 09:37:16 -47.677857 1.327331 BFGS: 64 09:37:16 -47.710166 1.383618 BFGS: 65 09:37:16 -47.742648 1.429830 BFGS: 66 09:37:16 -47.775461 1.465038 BFGS: 67 09:37:16 -47.808402 1.488390 BFGS: 68 09:37:16 -47.841270 1.499815 BFGS: 69 09:37:16 -47.873838 1.499659 BFGS: 70 09:37:16 -47.905945 1.488659 BFGS: 71 09:37:16 -47.937454 1.467761 BFGS: 72 09:37:16 -47.968292 1.437977 BFGS: 73 09:37:16 -47.998419 1.400349 BFGS: 74 09:37:16 -48.027850 1.355822 BFGS: 75 09:37:16 -48.056626 1.305289 BFGS: 76 09:37:16 -48.084830 1.249488 BFGS: 77 09:37:16 -48.112568 1.189080 BFGS: 78 09:37:16 -48.139977 1.124538 BFGS: 79 09:37:16 -48.167208 1.056255 BFGS: 80 09:37:16 -48.194432 1.004142 BFGS: 81 09:37:16 -48.221820 1.000219 BFGS: 82 09:37:16 -48.249551 0.991895 BFGS: 83 09:37:16 -48.277789 0.978312 BFGS: 84 09:37:16 -48.306695 0.958274 BFGS: 85 09:37:16 -48.336396 0.930807 BFGS: 86 09:37:16 -48.367109 0.894663 BFGS: 87 09:37:16 -48.398925 0.853138 BFGS: 88 09:37:16 -48.431206 0.812789 BFGS: 89 09:37:16 -48.464515 0.766376 BFGS: 90 09:37:16 -48.498280 0.733917 BFGS: 91 09:37:17 -48.533250 0.688706 BFGS: 92 09:37:17 -48.568235 0.674548 BFGS: 93 09:37:17 -48.604660 0.633881 BFGS: 94 09:37:17 -48.640827 0.626079 BFGS: 95 09:37:17 -48.677985 0.599222 BFGS: 96 09:37:17 -48.714683 0.583190 BFGS: 97 09:37:17 -48.744900 0.799001 BFGS: 98 09:37:17 -48.785646 1.050327 BFGS: 99 09:37:17 -48.818480 1.095480 BFGS: 100 09:37:17 -48.850924 1.043424 BFGS: 101 09:37:17 -48.878455 0.931871 BFGS: 102 09:37:17 -48.903065 0.799634 BFGS: 103 09:37:17 -48.925648 0.689955 BFGS: 104 09:37:17 -48.946737 0.609524 BFGS: 105 09:37:17 -48.966863 0.538475 BFGS: 106 09:37:17 -48.986116 0.509221 BFGS: 107 09:37:17 -49.004755 0.508060 BFGS: 108 09:37:17 -49.022770 0.505220 BFGS: 109 09:37:17 -49.040319 0.499921 BFGS: 110 09:37:17 -49.057390 0.493001 BFGS: 111 09:37:18 -49.074094 0.497302 BFGS: 112 09:37:18 -49.090431 0.525494 BFGS: 113 09:37:18 -49.106532 0.535927 BFGS: 114 09:37:18 -49.122104 0.542582 BFGS: 115 09:37:18 -49.137208 0.537752 BFGS: 116 09:37:18 -49.151866 0.532805 BFGS: 117 09:37:18 -49.166086 0.516339 BFGS: 118 09:37:18 -49.179870 0.501785 BFGS: 119 09:37:18 -49.193197 0.507708 BFGS: 120 09:37:18 -49.206058 0.509157 BFGS: 121 09:37:18 -49.218375 0.506370 BFGS: 122 09:37:18 -49.230166 0.491595 BFGS: 123 09:37:18 -49.241202 0.476713 BFGS: 124 09:37:18 -49.251677 0.439800 BFGS: 125 09:37:18 -49.260940 0.416866 BFGS: 126 09:37:18 -49.269770 0.348354 BFGS: 127 09:37:18 -49.276615 0.321533 BFGS: 128 09:37:18 -49.283182 0.214868 BFGS: 129 09:37:18 -49.287146 0.224538 BFGS: 130 09:37:18 -49.290292 0.128720 BFGS: 131 09:37:18 -49.291370 0.189220 BFGS: 132 09:37:18 -49.292326 0.115891 BFGS: 133 09:37:18 -49.294819 0.123405 BFGS: 134 09:37:18 -49.297073 0.168985 BFGS: 135 09:37:18 -49.298287 0.167949 BFGS: 136 09:37:18 -49.299003 0.124517 BFGS: 137 09:37:18 -49.299620 0.135067 BFGS: 138 09:37:18 -49.300118 0.090213 BFGS: 139 09:37:18 -49.300377 0.056139 BFGS: 140 09:37:18 -49.300511 0.050538 BFGS: 141 09:37:18 -49.300712 0.060517 BFGS: 142 09:37:18 -49.301013 0.081401 BFGS: 143 09:37:18 -49.301356 0.072019 BFGS: 144 09:37:18 -49.301583 0.032692 BFGS: 145 09:37:18 -49.301666 0.018477 BFGS: 146 09:37:18 -49.301698 0.021564 BFGS: 147 09:37:18 -49.301764 0.038472 BFGS: 148 09:37:18 -49.301911 0.059446 BFGS: 149 09:37:18 -49.302196 0.077836 BFGS: 150 09:37:19 -49.302565 0.078323 BFGS: 151 09:37:19 -49.302822 0.047554 BFGS: 152 09:37:19 -49.302899 0.011146 BFGS: 153 09:37:19 -49.302906 0.003092 BFGS: 154 09:37:19 -49.302906 0.001475 BFGS: 155 09:37:19 -49.302906 0.000490 BFGS: 156 09:37:19 -49.302906 0.000225 BFGS: 157 09:37:19 -49.302906 0.000118 BFGS: 158 09:37:19 -49.302906 0.000118 BFGS: 159 09:37:19 -49.302906 0.000211 BFGS: 160 09:37:19 -49.302906 0.000433 BFGS: 161 09:37:19 -49.302906 0.000824 BFGS: 162 09:37:19 -49.302906 0.001430 BFGS: 163 09:37:19 -49.302906 0.002408 BFGS: 164 09:37:19 -49.302906 0.003913 BFGS: 165 09:37:19 -49.302907 0.006062 BFGS: 166 09:37:19 -49.302909 0.008310 BFGS: 167 09:37:19 -49.302912 0.015948 BFGS: 168 09:37:19 -49.302904 0.019671 BFGS: 169 09:37:19 -49.302914 0.014803 BFGS: 170 09:37:19 -49.302915 0.009022 BFGS: 171 09:37:19 -49.302916 0.000651 BFGS: 172 09:37:19 -49.302916 0.000411 BFGS: 173 09:37:19 -49.302916 0.001263 BFGS: 174 09:37:19 -49.302916 0.002077 BFGS: 175 09:37:19 -49.302917 0.004052 BFGS: 176 09:37:19 -49.302811 0.063035 BFGS: 177 09:37:19 -49.302917 0.002416 BFGS: 178 09:37:19 -49.302917 0.001466 BFGS: 179 09:37:19 -49.302918 0.000172 BFGS: 180 09:37:19 -49.302918 0.000209 BFGS: 181 09:37:19 -49.302918 0.001238 BFGS: 182 09:37:19 -49.302896 0.027568 BFGS: 183 09:37:19 -49.302918 0.000840 BFGS: 184 09:37:19 -49.302918 0.000583 BFGS: 185 09:37:19 -49.302918 0.000116 BFGS: 186 09:37:19 -49.302918 0.000168 BFGS: 187 09:37:19 -49.302918 0.000677 BFGS: 188 09:37:19 -49.302913 0.013979 BFGS: 189 09:37:19 -49.302918 0.000436 BFGS: 190 09:37:19 -49.302918 0.000278 BFGS: 191 09:37:20 -49.302918 0.000277 BFGS: 192 09:37:20 -49.302918 0.000355 BFGS: 193 09:37:20 -49.302917 0.004746 BFGS: 194 09:37:20 -49.302918 0.000287 BFGS: 195 09:37:20 -49.302918 0.000246 BFGS: 196 09:37:20 -49.302916 0.008772 BFGS: 197 09:37:20 -49.302918 0.000193 BFGS: 198 09:37:20 -49.302918 0.000158 BFGS: 199 09:37:20 -49.302916 0.008121 BFGS: 200 09:37:20 -49.302918 0.000133 BFGS: 201 09:37:20 -49.302918 0.000115 BFGS: 202 09:37:20 -49.302894 0.029039 BFGS: 203 09:37:20 -49.302918 0.000109 BFGS: 204 09:37:20 -49.302918 0.000104 BFGS: 205 09:37:20 -49.301540 0.218039 BFGS: 206 09:37:20 -49.302918 0.000104 BFGS: 207 09:37:20 -49.302918 0.000106 BFGS: 208 09:37:20 -49.300029 0.316567 BFGS: 209 09:37:20 -49.302918 0.000111 BFGS: 210 09:37:20 -49.302918 0.000117 BFGS: 211 09:37:20 -49.301925 0.185686 BFGS: 212 09:37:20 -49.302918 0.000125 BFGS: 213 09:37:20 -49.302918 0.000230 BFGS: 214 09:37:20 -49.302918 0.000315 BFGS: 215 09:37:20 -49.302918 0.000321 BFGS: 216 09:37:20 -49.302918 0.000651 BFGS: 217 09:37:20 -49.302918 0.000979 BFGS: 218 09:37:20 -49.302918 0.001582 BFGS: 219 09:37:20 -49.302918 0.002312 BFGS: 220 09:37:20 -49.302919 0.003083 BFGS: 221 09:37:20 -49.302919 0.003452 BFGS: 222 09:37:20 -49.302920 0.003889 BFGS: 223 09:37:20 -49.302921 0.005361 BFGS: 224 09:37:20 -49.302923 0.002630 BFGS: 225 09:37:20 -49.302922 0.009132 BFGS: 226 09:37:20 -49.302923 0.002096 BFGS: 227 09:37:20 -49.302923 0.000398 BFGS: 228 09:37:20 -49.302924 0.001310 BFGS: 229 09:37:20 -49.302924 0.001328 BFGS: 230 09:37:20 -49.302924 0.001245 BFGS: 231 09:37:20 -49.302924 0.000528 BFGS: 232 09:37:20 -49.302924 0.001577 BFGS: 233 09:37:20 -49.302924 0.000122 BFGS: 234 09:37:20 -49.302924 0.000479 BFGS: 235 09:37:20 -49.302924 0.000439 BFGS: 236 09:37:20 -49.302924 0.000404 BFGS: 237 09:37:20 -49.302924 0.000284 BFGS: 238 09:37:20 -49.302924 0.000394 BFGS: 239 09:37:20 -49.302924 0.000418 BFGS: 240 09:37:20 -49.302924 0.000431 BFGS: 241 09:37:20 -49.302924 0.000029 BFGS: 242 09:37:20 -49.302924 0.000070 BFGS: 243 09:37:20 -49.302924 0.000286 BFGS: 244 09:37:20 -49.302924 0.000078 BFGS: 245 09:37:20 -49.302924 0.000053 BFGS: 246 09:37:20 -49.302924 0.000124 BFGS: 247 09:37:20 -49.302924 0.000023 BFGS: 248 09:37:20 -49.302924 0.000021 BFGS: 249 09:37:20 -49.302924 0.000070 BFGS: 250 09:37:20 -49.302924 0.000011 BFGS: 251 09:37:20 -49.302924 0.000020 BFGS: 252 09:37:20 -49.302924 0.000033 BFGS: 253 09:37:20 -49.302924 0.000005 BFGS: 254 09:37:20 -49.302924 0.000015 BFGS: 255 09:37:20 -49.302924 0.000009 BFGS: 256 09:37:20 -49.302924 0.000009 BFGS: 257 09:37:20 -49.302924 0.000007 BFGS: 258 09:37:20 -49.302924 0.000017 BFGS: 259 09:37:20 -49.302924 0.000002 BFGS: 260 09:37:20 -49.302924 0.000000 BFGS: 261 09:37:20 -49.302924 0.000014 BFGS: 262 09:37:20 -49.302924 0.000001 BFGS: 263 09:37:20 -49.302924 0.000002 BFGS: 264 09:37:20 -49.302924 0.000006 BFGS: 265 09:37:20 -49.302924 0.000002 BFGS: 266 09:37:20 -49.302924 0.000001 BFGS: 267 09:37:20 -49.302924 0.000002 BFGS: 268 09:37:20 -49.302924 0.000001 BFGS: 269 09:37:20 -49.302924 0.000001 BFGS: 270 09:37:20 -49.302924 0.000001 BFGS: 271 09:37:20 -49.302924 0.000002 BFGS: 272 09:37:20 -49.302924 0.000005 BFGS: 273 09:37:20 -49.302924 0.000001 BFGS: 274 09:37:20 -49.302924 0.000000 BFGS: 275 09:37:20 -49.302924 0.000004 BFGS: 276 09:37:20 -49.302924 0.000000 BFGS: 277 09:37:20 -49.302924 0.000000 BFGS: 278 09:37:20 -49.302924 0.000002 BFGS: 279 09:37:20 -49.302924 0.000000 BFGS: 280 09:37:20 -49.302924 0.000000 BFGS: 281 09:37:20 -49.302924 0.000001 BFGS: 282 09:37:20 -49.302924 0.000000 BFGS: 283 09:37:20 -49.302924 0.000000 BFGS: 284 09:37:20 -49.302924 0.000001 BFGS: 285 09:37:20 -49.302924 0.000000 BFGS: 286 09:37:20 -49.302924 0.000000 BFGS: 287 09:37:20 -49.302924 0.000000 BFGS: 288 09:37:20 -49.302924 0.000000 BFGS: 289 09:37:20 -49.302924 0.000000 BFGS: 290 09:37:20 -49.302924 0.000000 BFGS: 291 09:37:20 -49.302924 0.000000 BFGS: 292 09:37:20 -49.302924 0.000000 BFGS: 293 09:37:20 -49.302924 0.000000 BFGS: 294 09:37:20 -49.302924 0.000000 BFGS: 295 09:37:20 -49.302924 0.000000 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