element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 16:52:28 407.168083 29.8863 BFGS: 1 16:52:28 402.756520 29.4964 BFGS: 2 16:52:28 398.406515 29.1111 BFGS: 3 16:52:28 394.115133 28.7318 BFGS: 4 16:52:28 389.873933 28.3796 BFGS: 5 16:52:28 385.681935 28.0459 BFGS: 6 16:52:28 381.543135 27.7156 BFGS: 7 16:52:28 377.456860 27.3886 BFGS: 8 16:52:28 373.422452 27.0648 BFGS: 9 16:52:28 369.439270 26.7443 BFGS: 10 16:52:28 365.506407 26.4269 BFGS: 11 16:52:28 361.618295 26.1124 BFGS: 12 16:52:28 357.774166 25.8016 BFGS: 13 16:52:28 353.973571 25.4957 BFGS: 14 16:52:28 350.212646 25.1924 BFGS: 15 16:52:28 346.490460 24.8916 BFGS: 16 16:52:28 342.806884 24.5932 BFGS: 17 16:52:28 339.162487 24.2973 BFGS: 18 16:52:28 335.560412 24.0042 BFGS: 19 16:52:28 332.000308 23.7138 BFGS: 20 16:52:28 328.481819 23.4260 BFGS: 21 16:52:28 325.009453 23.1529 BFGS: 22 16:52:28 321.584314 22.8840 BFGS: 23 16:52:28 318.205697 22.6181 BFGS: 24 16:52:28 314.872863 22.3552 BFGS: 25 16:52:28 311.584943 22.0952 BFGS: 26 16:52:28 308.338384 21.8380 BFGS: 27 16:52:28 305.131650 21.5833 BFGS: 28 16:52:28 301.965510 21.3315 BFGS: 29 16:52:28 298.839228 21.0873 BFGS: 30 16:52:28 295.749159 20.8468 BFGS: 31 16:52:28 292.694162 20.6096 BFGS: 32 16:52:28 289.673904 20.3793 BFGS: 33 16:52:28 286.688059 20.1510 BFGS: 34 16:52:28 283.736303 19.9247 BFGS: 35 16:52:28 280.818317 19.7004 BFGS: 36 16:52:28 277.933784 19.4781 BFGS: 37 16:52:28 275.081838 19.2655 BFGS: 38 16:52:28 272.261931 19.0547 BFGS: 39 16:52:28 269.473719 18.8457 BFGS: 40 16:52:28 266.716866 18.6385 BFGS: 41 16:52:28 263.991042 18.4330 BFGS: 42 16:52:28 261.295925 18.2293 BFGS: 43 16:52:28 258.631200 18.0273 BFGS: 44 16:52:28 255.996558 17.8270 BFGS: 45 16:52:28 253.391698 17.6284 BFGS: 46 16:52:28 250.816313 17.4314 BFGS: 47 16:52:28 248.269556 17.2361 BFGS: 48 16:52:28 245.750058 17.0423 BFGS: 49 16:52:28 243.257588 16.8500 BFGS: 50 16:52:28 240.791918 16.6593 BFGS: 51 16:52:28 238.352828 16.4701 BFGS: 52 16:52:28 235.940098 16.2823 BFGS: 53 16:52:28 233.553512 16.0961 BFGS: 54 16:52:29 231.192861 15.9112 BFGS: 55 16:52:29 228.857938 15.7308 BFGS: 56 16:52:29 226.548538 15.5522 BFGS: 57 16:52:29 224.264449 15.3753 BFGS: 58 16:52:29 222.005010 15.2008 BFGS: 59 16:52:29 219.769423 15.0275 BFGS: 60 16:52:29 217.557554 14.8555 BFGS: 61 16:52:29 215.369268 14.6848 BFGS: 62 16:52:29 213.204432 14.5153 BFGS: 63 16:52:29 211.062918 14.3470 BFGS: 64 16:52:29 208.944910 14.1800 BFGS: 65 16:52:29 206.853210 14.0144 BFGS: 66 16:52:29 204.787477 13.8509 BFGS: 67 16:52:29 202.746600 13.6889 BFGS: 68 16:52:29 200.730225 13.5282 BFGS: 69 16:52:29 198.738126 13.3688 BFGS: 70 16:52:29 196.770078 13.2108 BFGS: 71 16:52:29 194.825863 13.0540 BFGS: 72 16:52:29 192.905263 12.8986 BFGS: 73 16:52:29 191.008067 12.7444 BFGS: 74 16:52:29 189.133863 12.5929 BFGS: 75 16:52:29 187.283454 12.4454 BFGS: 76 16:52:29 185.456610 12.3021 BFGS: 77 16:52:29 183.653064 12.1601 BFGS: 78 16:52:29 181.872516 12.0192 BFGS: 79 16:52:29 180.113754 11.8796 BFGS: 80 16:52:29 178.375633 11.7410 BFGS: 81 16:52:29 176.657975 11.6035 BFGS: 82 16:52:29 174.960606 11.4671 BFGS: 83 16:52:29 173.283353 11.3318 BFGS: 84 16:52:29 171.626047 11.1975 BFGS: 85 16:52:29 169.988521 11.0642 BFGS: 86 16:52:29 168.370598 10.9334 BFGS: 87 16:52:29 166.772111 10.8078 BFGS: 88 16:52:29 165.193708 10.6833 BFGS: 89 16:52:29 163.635185 10.5599 BFGS: 90 16:52:29 162.096345 10.4374 BFGS: 91 16:52:29 160.576988 10.3160 BFGS: 92 16:52:29 159.076872 10.1955 BFGS: 93 16:52:29 157.595243 10.0760 BFGS: 94 16:52:29 156.131749 9.9575 BFGS: 95 16:52:29 154.686232 9.8427 BFGS: 96 16:52:29 153.258477 9.7296 BFGS: 97 16:52:29 151.847779 9.6175 BFGS: 98 16:52:29 150.454245 9.5063 BFGS: 99 16:52:29 149.078862 9.3960 BFGS: 100 16:52:29 147.721074 9.2876 BFGS: 101 16:52:29 146.378318 9.1817 BFGS: 102 16:52:29 145.049996 9.0765 BFGS: 103 16:52:29 143.735877 8.9737 BFGS: 104 16:52:29 142.435389 8.8718 BFGS: 105 16:52:29 141.148423 8.7705 BFGS: 106 16:52:29 139.874908 8.6700 BFGS: 107 16:52:29 138.614773 8.5702 BFGS: 108 16:52:29 137.367738 8.4718 BFGS: 109 16:52:29 136.132120 8.3743 BFGS: 110 16:52:29 134.907500 8.2774 BFGS: 111 16:52:29 133.693831 8.1834 BFGS: 112 16:52:29 132.490858 8.1091 BFGS: 113 16:52:29 131.298444 8.0352 BFGS: 114 16:52:29 130.116560 7.9615 BFGS: 115 16:52:29 128.945178 7.8882 BFGS: 116 16:52:29 127.784269 7.8151 BFGS: 117 16:52:29 126.633806 7.7424 BFGS: 118 16:52:29 125.493745 7.6699 BFGS: 119 16:52:29 124.364241 7.5977 BFGS: 120 16:52:30 123.248510 7.5262 BFGS: 121 16:52:30 122.146125 7.4552 BFGS: 122 16:52:30 121.056638 7.3848 BFGS: 123 16:52:30 119.979904 7.3150 BFGS: 124 16:52:30 118.915778 7.2458 BFGS: 125 16:52:30 117.864119 7.1772 BFGS: 126 16:52:30 116.824786 7.1091 BFGS: 127 16:52:30 115.797641 7.0415 BFGS: 128 16:52:30 114.782538 6.9751 BFGS: 129 16:52:30 113.778706 6.9133 BFGS: 130 16:52:30 112.784565 6.8546 BFGS: 131 16:52:30 111.799027 6.7983 BFGS: 132 16:52:30 110.821559 6.7424 BFGS: 133 16:52:30 109.852107 6.6868 BFGS: 134 16:52:30 108.890619 6.6317 BFGS: 135 16:52:30 107.937043 6.5769 BFGS: 136 16:52:30 106.991327 6.5225 BFGS: 137 16:52:30 106.053420 6.4685 BFGS: 138 16:52:30 105.123270 6.4148 BFGS: 139 16:52:30 104.200828 6.3615 BFGS: 140 16:52:30 103.286041 6.3086 BFGS: 141 16:52:30 102.378862 6.2560 BFGS: 142 16:52:30 101.479240 6.2038 BFGS: 143 16:52:30 100.587125 6.1519 BFGS: 144 16:52:30 99.702470 6.1004 BFGS: 145 16:52:30 98.825225 6.0492 BFGS: 146 16:52:30 97.955343 5.9983 BFGS: 147 16:52:30 97.092776 5.9478 BFGS: 148 16:52:30 96.237476 5.8976 BFGS: 149 16:52:30 95.389397 5.8478 BFGS: 150 16:52:30 94.548491 5.7983 BFGS: 151 16:52:30 93.714714 5.7491 BFGS: 152 16:52:30 92.888018 5.7002 BFGS: 153 16:52:30 92.068358 5.6516 BFGS: 154 16:52:30 91.255690 5.6034 BFGS: 155 16:52:30 90.449968 5.5555 BFGS: 156 16:52:30 89.651147 5.5079 BFGS: 157 16:52:30 88.859184 5.4606 BFGS: 158 16:52:30 88.074034 5.4136 BFGS: 159 16:52:30 87.295655 5.3669 BFGS: 160 16:52:30 86.524003 5.3205 BFGS: 161 16:52:30 85.759036 5.2744 BFGS: 162 16:52:30 85.000706 5.2286 BFGS: 163 16:52:30 84.248912 5.1831 BFGS: 164 16:52:30 83.503515 5.1419 BFGS: 165 16:52:30 82.764787 5.1033 BFGS: 166 16:52:30 82.032978 5.0650 BFGS: 167 16:52:30 81.308025 5.0269 BFGS: 168 16:52:30 80.589864 4.9891 BFGS: 169 16:52:30 79.878432 4.9516 BFGS: 170 16:52:30 79.173668 4.9143 BFGS: 171 16:52:30 78.475510 4.8773 BFGS: 172 16:52:30 77.783898 4.8405 BFGS: 173 16:52:30 77.098773 4.8040 BFGS: 174 16:52:30 76.420076 4.7677 BFGS: 175 16:52:30 75.747749 4.7316 BFGS: 176 16:52:30 75.081734 4.6958 BFGS: 177 16:52:30 74.421894 4.6602 BFGS: 178 16:52:30 73.767799 4.6249 BFGS: 179 16:52:30 73.119375 4.5897 BFGS: 180 16:52:30 72.476568 4.5548 BFGS: 181 16:52:30 71.839330 4.5201 BFGS: 182 16:52:30 71.207611 4.4856 BFGS: 183 16:52:30 70.581361 4.4513 BFGS: 184 16:52:30 69.960532 4.4172 BFGS: 185 16:52:30 69.345075 4.3833 BFGS: 186 16:52:30 68.734943 4.3496 BFGS: 187 16:52:30 68.130089 4.3161 BFGS: 188 16:52:30 67.530467 4.2829 BFGS: 189 16:52:30 66.936029 4.2498 BFGS: 190 16:52:30 66.346728 4.2169 BFGS: 191 16:52:30 65.762392 4.1842 BFGS: 192 16:52:30 65.182832 4.1517 BFGS: 193 16:52:30 64.608007 4.1194 BFGS: 194 16:52:30 64.037878 4.0873 BFGS: 195 16:52:30 63.472408 4.0553 BFGS: 196 16:52:30 62.911559 4.0236 BFGS: 197 16:52:30 62.355293 3.9920 BFGS: 198 16:52:30 61.803573 3.9606 BFGS: 199 16:52:30 61.256316 3.9294 BFGS: 200 16:52:30 60.713137 3.8983 BFGS: 201 16:52:30 60.173885 3.8675 BFGS: 202 16:52:30 59.638538 3.8368 BFGS: 203 16:52:30 59.107076 3.8063 BFGS: 204 16:52:30 58.579479 3.7759 BFGS: 205 16:52:30 58.055725 3.7457 BFGS: 206 16:52:30 57.535796 3.7157 BFGS: 207 16:52:30 57.019671 3.6858 BFGS: 208 16:52:30 56.507331 3.6562 BFGS: 209 16:52:30 55.998756 3.6266 BFGS: 210 16:52:30 55.493928 3.5973 BFGS: 211 16:52:30 54.992826 3.5681 BFGS: 212 16:52:30 54.495412 3.5390 BFGS: 213 16:52:30 54.001577 3.5102 BFGS: 214 16:52:30 53.511291 3.4814 BFGS: 215 16:52:30 53.024537 3.4529 BFGS: 216 16:52:30 52.541298 3.4245 BFGS: 217 16:52:30 52.061560 3.3962 BFGS: 218 16:52:30 51.585305 3.3681 BFGS: 219 16:52:30 51.112517 3.3402 BFGS: 220 16:52:30 50.643182 3.3124 BFGS: 221 16:52:30 50.177282 3.2848 BFGS: 222 16:52:30 49.714803 3.2573 BFGS: 223 16:52:30 49.255728 3.2300 BFGS: 224 16:52:30 48.800042 3.2028 BFGS: 225 16:52:30 48.347730 3.1758 BFGS: 226 16:52:30 47.898776 3.1489 BFGS: 227 16:52:30 47.453164 3.1221 BFGS: 228 16:52:30 47.010880 3.0955 BFGS: 229 16:52:30 46.571908 3.0691 BFGS: 230 16:52:30 46.136233 3.0428 BFGS: 231 16:52:30 45.703841 3.0166 BFGS: 232 16:52:30 45.274715 2.9906 BFGS: 233 16:52:30 44.848842 2.9647 BFGS: 234 16:52:30 44.426206 2.9390 BFGS: 235 16:52:30 44.006793 2.9134 BFGS: 236 16:52:30 43.590589 2.8879 BFGS: 237 16:52:30 43.177578 2.8626 BFGS: 238 16:52:30 42.767745 2.8374 BFGS: 239 16:52:30 42.361078 2.8124 BFGS: 240 16:52:30 41.957561 2.7875 BFGS: 241 16:52:30 41.557180 2.7627 BFGS: 242 16:52:30 41.159922 2.7380 BFGS: 243 16:52:30 40.765771 2.7135 BFGS: 244 16:52:30 40.374714 2.6891 BFGS: 245 16:52:30 39.986737 2.6649 BFGS: 246 16:52:30 39.601827 2.6407 BFGS: 247 16:52:30 39.219969 2.6167 BFGS: 248 16:52:30 38.841149 2.5929 BFGS: 249 16:52:30 38.465355 2.5691 BFGS: 250 16:52:30 38.092572 2.5455 BFGS: 251 16:52:30 37.722788 2.5220 BFGS: 252 16:52:30 37.355988 2.4987 BFGS: 253 16:52:30 36.992160 2.4754 BFGS: 254 16:52:30 36.631290 2.4523 BFGS: 255 16:52:30 36.273366 2.4293 BFGS: 256 16:52:31 35.918373 2.4064 BFGS: 257 16:52:31 35.566300 2.3837 BFGS: 258 16:52:31 35.217133 2.3610 BFGS: 259 16:52:31 34.870860 2.3385 BFGS: 260 16:52:31 34.527467 2.3161 BFGS: 261 16:52:31 34.186942 2.2938 BFGS: 262 16:52:31 33.849273 2.2717 BFGS: 263 16:52:31 33.514447 2.2496 BFGS: 264 16:52:31 33.182451 2.2277 BFGS: 265 16:52:31 32.853273 2.2060 BFGS: 266 16:52:31 32.526901 2.1870 BFGS: 267 16:52:31 32.203323 2.1681 BFGS: 268 16:52:31 31.882526 2.1493 BFGS: 269 16:52:31 31.564499 2.1305 BFGS: 270 16:52:31 31.249229 2.1118 BFGS: 271 16:52:31 30.936705 2.0933 BFGS: 272 16:52:31 30.626914 2.0748 BFGS: 273 16:52:31 30.319845 2.0564 BFGS: 274 16:52:31 30.015487 2.0381 BFGS: 275 16:52:31 29.713827 2.0199 BFGS: 276 16:52:31 29.414854 2.0018 BFGS: 277 16:52:31 29.118556 1.9837 BFGS: 278 16:52:31 28.824923 1.9658 BFGS: 279 16:52:31 28.533942 1.9479 BFGS: 280 16:52:31 28.245603 1.9301 BFGS: 281 16:52:31 27.959894 1.9124 BFGS: 282 16:52:31 27.676804 1.8948 BFGS: 283 16:52:31 27.396384 1.8773 BFGS: 284 16:52:31 27.118780 1.8599 BFGS: 285 16:52:31 26.843974 1.8425 BFGS: 286 16:52:31 26.571949 1.8253 BFGS: 287 16:52:31 26.302690 1.8082 BFGS: 288 16:52:31 26.036180 1.7911 BFGS: 289 16:52:31 25.772401 1.7742 BFGS: 290 16:52:31 25.511339 1.7573 BFGS: 291 16:52:31 25.252977 1.7405 BFGS: 292 16:52:31 24.997298 1.7238 BFGS: 293 16:52:31 24.744287 1.7073 BFGS: 294 16:52:31 24.493929 1.6908 BFGS: 295 16:52:31 24.246207 1.6744 BFGS: 296 16:52:31 24.001106 1.6580 BFGS: 297 16:52:31 23.758611 1.6418 BFGS: 298 16:52:31 23.518705 1.6257 BFGS: 299 16:52:31 23.281375 1.6096 BFGS: 300 16:52:31 23.046605 1.5936 BFGS: 301 16:52:31 22.814379 1.5778 BFGS: 302 16:52:31 22.584683 1.5620 BFGS: 303 16:52:31 22.357503 1.5462 BFGS: 304 16:52:31 22.132823 1.5306 BFGS: 305 16:52:31 21.910628 1.5151 BFGS: 306 16:52:31 21.690905 1.4996 BFGS: 307 16:52:31 21.473640 1.4842 BFGS: 308 16:52:31 21.258816 1.4689 BFGS: 309 16:52:31 21.046421 1.4537 BFGS: 310 16:52:31 20.836441 1.4386 BFGS: 311 16:52:31 20.628860 1.4235 BFGS: 312 16:52:31 20.423667 1.4085 BFGS: 313 16:52:31 20.220845 1.3936 BFGS: 314 16:52:31 20.020383 1.3788 BFGS: 315 16:52:31 19.822265 1.3641 BFGS: 316 16:52:31 19.626479 1.3494 BFGS: 317 16:52:31 19.433011 1.3348 BFGS: 318 16:52:31 19.241848 1.3203 BFGS: 319 16:52:31 19.052976 1.3059 BFGS: 320 16:52:31 18.866383 1.2915 BFGS: 321 16:52:31 18.682054 1.2772 BFGS: 322 16:52:31 18.499977 1.2630 BFGS: 323 16:52:31 18.320139 1.2489 BFGS: 324 16:52:31 18.142527 1.2348 BFGS: 325 16:52:31 17.967128 1.2209 BFGS: 326 16:52:31 17.793930 1.2069 BFGS: 327 16:52:31 17.622919 1.1931 BFGS: 328 16:52:31 17.454083 1.1793 BFGS: 329 16:52:31 17.287410 1.1656 BFGS: 330 16:52:31 17.122887 1.1520 BFGS: 331 16:52:31 16.960502 1.1384 BFGS: 332 16:52:31 16.800157 1.1267 BFGS: 333 16:52:31 16.641390 1.1158 BFGS: 334 16:52:31 16.484030 1.1051 BFGS: 335 16:52:31 16.327846 1.0974 BFGS: 336 16:52:31 16.172674 1.0897 BFGS: 337 16:52:31 16.018510 1.0820 BFGS: 338 16:52:31 15.865349 1.0744 BFGS: 339 16:52:31 15.713185 1.0668 BFGS: 340 16:52:31 15.562016 1.0592 BFGS: 341 16:52:31 15.411836 1.0517 BFGS: 342 16:52:31 15.262640 1.0442 BFGS: 343 16:52:31 15.114425 1.0368 BFGS: 344 16:52:31 14.967185 1.0294 BFGS: 345 16:52:31 14.820917 1.0220 BFGS: 346 16:52:31 14.675616 1.0146 BFGS: 347 16:52:31 14.531278 1.0073 BFGS: 348 16:52:31 14.387899 1.0001 BFGS: 349 16:52:31 14.245473 0.9928 BFGS: 350 16:52:31 14.103998 0.9856 BFGS: 351 16:52:31 13.963468 0.9785 BFGS: 352 16:52:31 13.823879 0.9713 BFGS: 353 16:52:31 13.685228 0.9642 BFGS: 354 16:52:31 13.547510 0.9572 BFGS: 355 16:52:31 13.410721 0.9502 BFGS: 356 16:52:31 13.274858 0.9432 BFGS: 357 16:52:31 13.139915 0.9362 BFGS: 358 16:52:31 13.005888 0.9293 BFGS: 359 16:52:31 12.872775 0.9224 BFGS: 360 16:52:31 12.740570 0.9155 BFGS: 361 16:52:31 12.609271 0.9087 BFGS: 362 16:52:31 12.478872 0.9019 BFGS: 363 16:52:31 12.349371 0.8951 BFGS: 364 16:52:31 12.220762 0.8884 BFGS: 365 16:52:31 12.093043 0.8817 BFGS: 366 16:52:31 11.966209 0.8750 BFGS: 367 16:52:31 11.840257 0.8683 BFGS: 368 16:52:31 11.715183 0.8617 BFGS: 369 16:52:31 11.590982 0.8552 BFGS: 370 16:52:31 11.467653 0.8486 BFGS: 371 16:52:31 11.345189 0.8421 BFGS: 372 16:52:31 11.223589 0.8356 BFGS: 373 16:52:31 11.102848 0.8291 BFGS: 374 16:52:31 10.982962 0.8227 BFGS: 375 16:52:31 10.863929 0.8163 BFGS: 376 16:52:31 10.745743 0.8099 BFGS: 377 16:52:31 10.628403 0.8036 BFGS: 378 16:52:31 10.511904 0.7973 BFGS: 379 16:52:31 10.396242 0.7910 BFGS: 380 16:52:31 10.281415 0.7848 BFGS: 381 16:52:31 10.167418 0.7785 BFGS: 382 16:52:31 10.054248 0.7723 BFGS: 383 16:52:31 9.941902 0.7662 BFGS: 384 16:52:31 9.830377 0.7600 BFGS: 385 16:52:31 9.719668 0.7539 BFGS: 386 16:52:31 9.609772 0.7478 BFGS: 387 16:52:31 9.500687 0.7418 BFGS: 388 16:52:31 9.392408 0.7358 BFGS: 389 16:52:31 9.284933 0.7298 BFGS: 390 16:52:31 9.178257 0.7238 BFGS: 391 16:52:31 9.072378 0.7178 BFGS: 392 16:52:31 8.967293 0.7119 BFGS: 393 16:52:31 8.862998 0.7060 BFGS: 394 16:52:31 8.759489 0.7002 BFGS: 395 16:52:31 8.656764 0.6943 BFGS: 396 16:52:31 8.554820 0.6885 BFGS: 397 16:52:31 8.453652 0.6827 BFGS: 398 16:52:31 8.353259 0.6770 BFGS: 399 16:52:31 8.253636 0.6712 BFGS: 400 16:52:31 8.154781 0.6655 BFGS: 401 16:52:31 8.056690 0.6598 BFGS: 402 16:52:31 7.959360 0.6542 BFGS: 403 16:52:31 7.862789 0.6485 BFGS: 404 16:52:31 7.766973 0.6429 BFGS: 405 16:52:31 7.671908 0.6374 BFGS: 406 16:52:32 7.577592 0.6318 BFGS: 407 16:52:32 7.484022 0.6263 BFGS: 408 16:52:32 7.391195 0.6208 BFGS: 409 16:52:32 7.299107 0.6163 BFGS: 410 16:52:32 7.207756 0.6123 BFGS: 411 16:52:32 7.117138 0.6082 BFGS: 412 16:52:32 7.027251 0.6042 BFGS: 413 16:52:32 6.938091 0.6001 BFGS: 414 16:52:32 6.849656 0.5961 BFGS: 415 16:52:32 6.761942 0.5921 BFGS: 416 16:52:32 6.674946 0.5882 BFGS: 417 16:52:32 6.588666 0.5842 BFGS: 418 16:52:32 6.503099 0.5803 BFGS: 419 16:52:32 6.418241 0.5763 BFGS: 420 16:52:32 6.334090 0.5724 BFGS: 421 16:52:32 6.250642 0.5685 BFGS: 422 16:52:32 6.167896 0.5646 BFGS: 423 16:52:32 6.085847 0.5608 BFGS: 424 16:52:32 6.004493 0.5569 BFGS: 425 16:52:32 5.923831 0.5531 BFGS: 426 16:52:32 5.843858 0.5492 BFGS: 427 16:52:32 5.764571 0.5454 BFGS: 428 16:52:32 5.685968 0.5416 BFGS: 429 16:52:32 5.608045 0.5379 BFGS: 430 16:52:32 5.530800 0.5341 BFGS: 431 16:52:32 5.454229 0.5304 BFGS: 432 16:52:32 5.378330 0.5266 BFGS: 433 16:52:32 5.303101 0.5229 BFGS: 434 16:52:32 5.228537 0.5192 BFGS: 435 16:52:32 5.154637 0.5155 BFGS: 436 16:52:32 5.081397 0.5118 BFGS: 437 16:52:32 5.008815 0.5082 BFGS: 438 16:52:32 4.936888 0.5045 BFGS: 439 16:52:32 4.865613 0.5009 BFGS: 440 16:52:32 4.794988 0.4973 BFGS: 441 16:52:32 4.725018 0.4937 BFGS: 442 16:52:32 4.655722 0.4901 BFGS: 443 16:52:32 4.587096 0.4865 BFGS: 444 16:52:32 4.519137 0.4830 BFGS: 445 16:52:32 4.451841 0.4794 BFGS: 446 16:52:32 4.385206 0.4759 BFGS: 447 16:52:32 4.319226 0.4724 BFGS: 448 16:52:32 4.253900 0.4689 BFGS: 449 16:52:32 4.189223 0.4654 BFGS: 450 16:52:32 4.125192 0.4620 BFGS: 451 16:52:32 4.061804 0.4585 BFGS: 452 16:52:32 3.999054 0.4551 BFGS: 453 16:52:32 3.936941 0.4517 BFGS: 454 16:52:32 3.875461 0.4483 BFGS: 455 16:52:32 3.814609 0.4449 BFGS: 456 16:52:32 3.754383 0.4416 BFGS: 457 16:52:32 3.694780 0.4382 BFGS: 458 16:52:32 3.635795 0.4349 BFGS: 459 16:52:32 3.577427 0.4316 BFGS: 460 16:52:32 3.519671 0.4283 BFGS: 461 16:52:32 3.462524 0.4250 BFGS: 462 16:52:32 3.405983 0.4217 BFGS: 463 16:52:32 3.350045 0.4184 BFGS: 464 16:52:32 3.294707 0.4152 BFGS: 465 16:52:32 3.239965 0.4119 BFGS: 466 16:52:32 3.185815 0.4087 BFGS: 467 16:52:32 3.132256 0.4055 BFGS: 468 16:52:32 3.079283 0.4023 BFGS: 469 16:52:32 3.026894 0.3992 BFGS: 470 16:52:32 2.975085 0.3960 BFGS: 471 16:52:32 2.923854 0.3929 BFGS: 472 16:52:32 2.873197 0.3897 BFGS: 473 16:52:32 2.823110 0.3866 BFGS: 474 16:52:32 2.773592 0.3835 BFGS: 475 16:52:32 2.724638 0.3804 BFGS: 476 16:52:32 2.676247 0.3773 BFGS: 477 16:52:32 2.628414 0.3743 BFGS: 478 16:52:32 2.581137 0.3712 BFGS: 479 16:52:32 2.534412 0.3682 BFGS: 480 16:52:32 2.488238 0.3652 BFGS: 481 16:52:32 2.442610 0.3622 BFGS: 482 16:52:32 2.397526 0.3592 BFGS: 483 16:52:32 2.352984 0.3562 BFGS: 484 16:52:32 2.308979 0.3532 BFGS: 485 16:52:32 2.265509 0.3503 BFGS: 486 16:52:32 2.222571 0.3473 BFGS: 487 16:52:32 2.180163 0.3444 BFGS: 488 16:52:32 2.138282 0.3415 BFGS: 489 16:52:32 2.096924 0.3386 BFGS: 490 16:52:32 2.056087 0.3357 BFGS: 491 16:52:32 2.015768 0.3328 BFGS: 492 16:52:32 1.975964 0.3300 BFGS: 493 16:52:32 1.936673 0.3271 BFGS: 494 16:52:32 1.897892 0.3243 BFGS: 495 16:52:32 1.859617 0.3215 BFGS: 496 16:52:32 1.821848 0.3187 BFGS: 497 16:52:32 1.784580 0.3159 BFGS: 498 16:52:32 1.747810 0.3131 BFGS: 499 16:52:32 1.711538 0.3103 BFGS: 500 16:52:32 1.675759 0.3075 BFGS: 501 16:52:32 1.640471 0.3048 BFGS: 502 16:52:32 1.605672 0.3020 BFGS: 503 16:52:32 1.571358 0.2993 BFGS: 504 16:52:32 1.537529 0.2966 BFGS: 505 16:52:32 1.504180 0.2939 BFGS: 506 16:52:32 1.471309 0.2912 BFGS: 507 16:52:32 1.438914 0.2885 BFGS: 508 16:52:32 1.406993 0.2859 BFGS: 509 16:52:32 1.375542 0.2832 BFGS: 510 16:52:32 1.344560 0.2806 BFGS: 511 16:52:32 1.314044 0.2779 BFGS: 512 16:52:32 1.283991 0.2753 BFGS: 513 16:52:32 1.254400 0.2727 BFGS: 514 16:52:32 1.225268 0.2701 BFGS: 515 16:52:32 1.196592 0.2675 BFGS: 516 16:52:32 1.168370 0.2649 BFGS: 517 16:52:32 1.140600 0.2624 BFGS: 518 16:52:32 1.113279 0.2598 BFGS: 519 16:52:32 1.086405 0.2572 BFGS: 520 16:52:32 1.059977 0.2547 BFGS: 521 16:52:32 1.033991 0.2522 BFGS: 522 16:52:32 1.008445 0.2497 BFGS: 523 16:52:32 0.983338 0.2472 BFGS: 524 16:52:32 0.958666 0.2447 BFGS: 525 16:52:32 0.934429 0.2422 BFGS: 526 16:52:32 0.910622 0.2397 BFGS: 527 16:52:32 0.887245 0.2372 BFGS: 528 16:52:32 0.864296 0.2348 BFGS: 529 16:52:32 0.841771 0.2323 BFGS: 530 16:52:32 0.819669 0.2299 BFGS: 531 16:52:32 0.797988 0.2275 BFGS: 532 16:52:32 0.776726 0.2251 BFGS: 533 16:52:33 0.755880 0.2227 BFGS: 534 16:52:33 0.735449 0.2203 BFGS: 535 16:52:33 0.715430 0.2179 BFGS: 536 16:52:33 0.695821 0.2155 BFGS: 537 16:52:33 0.676621 0.2131 BFGS: 538 16:52:33 0.657827 0.2108 BFGS: 539 16:52:33 0.639437 0.2084 BFGS: 540 16:52:33 0.621450 0.2061 BFGS: 541 16:52:33 0.603862 0.2038 BFGS: 542 16:52:33 0.586673 0.2014 BFGS: 543 16:52:33 0.569880 0.1991 BFGS: 544 16:52:33 0.553481 0.1968 BFGS: 545 16:52:33 0.537474 0.1945 BFGS: 546 16:52:33 0.521857 0.1922 BFGS: 547 16:52:33 0.506628 0.1900 BFGS: 548 16:52:33 0.491777 0.1877 BFGS: 549 16:52:33 0.477303 0.1854 BFGS: 550 16:52:33 0.463204 0.1832 BFGS: 551 16:52:33 0.449477 0.1809 BFGS: 552 16:52:33 0.436119 0.1787 BFGS: 553 16:52:33 0.423129 0.1765 BFGS: 554 16:52:33 0.410505 0.1742 BFGS: 555 16:52:33 0.398244 0.1720 BFGS: 556 16:52:33 0.386344 0.1698 BFGS: 557 16:52:33 0.374803 0.1676 BFGS: 558 16:52:33 0.363618 0.1654 BFGS: 559 16:52:33 0.352788 0.1632 BFGS: 560 16:52:33 0.342310 0.1611 BFGS: 561 16:52:33 0.332182 0.1589 BFGS: 562 16:52:33 0.322379 0.1567 BFGS: 563 16:52:33 0.312879 0.1546 BFGS: 564 16:52:33 0.303678 0.1524 BFGS: 565 16:52:33 0.294772 0.1503 BFGS: 566 16:52:33 0.286154 0.1482 BFGS: 567 16:52:33 0.277793 0.1460 BFGS: 568 16:52:33 0.269676 0.1439 BFGS: 569 16:52:33 0.261799 0.1418 BFGS: 570 16:52:33 0.254157 0.1397 BFGS: 571 16:52:33 0.246746 0.1376 BFGS: 572 16:52:33 0.239562 0.1355 BFGS: 573 16:52:33 0.232601 0.1334 BFGS: 574 16:52:33 0.225847 0.1314 BFGS: 575 16:52:33 0.219235 0.1293 BFGS: 576 16:52:33 0.212754 0.1272 BFGS: 577 16:52:33 0.206403 0.1252 BFGS: 578 16:52:33 0.200180 0.1231 BFGS: 579 16:52:33 0.194083 0.1211 BFGS: 580 16:52:33 0.188099 0.1190 BFGS: 581 16:52:33 0.182217 0.1170 BFGS: 582 16:52:33 0.176435 0.1150 BFGS: 583 16:52:33 0.170754 0.1130 BFGS: 584 16:52:33 0.165172 0.1110 BFGS: 585 16:52:33 0.159690 0.1090 BFGS: 586 16:52:33 0.154307 0.1070 BFGS: 587 16:52:33 0.149023 0.1050 BFGS: 588 16:52:33 0.143838 0.1030 BFGS: 589 16:52:33 0.138750 0.1011 BFGS: 590 16:52:33 0.133761 0.0991 BFGS: 591 16:52:33 0.128868 0.0972 BFGS: 592 16:52:33 0.124073 0.0952 BFGS: 593 16:52:33 0.119374 0.0933 BFGS: 594 16:52:33 0.114772 0.0913 BFGS: 595 16:52:33 0.110265 0.0894 BFGS: 596 16:52:33 0.105854 0.0875 BFGS: 597 16:52:33 0.101539 0.0856 BFGS: 598 16:52:33 0.097318 0.0837 BFGS: 599 16:52:33 0.093192 0.0818 BFGS: 600 16:52:33 0.089160 0.0799 BFGS: 601 16:52:33 0.085222 0.0780 BFGS: 602 16:52:33 0.081378 0.0761 BFGS: 603 16:52:33 0.077626 0.0743 BFGS: 604 16:52:33 0.073968 0.0724 BFGS: 605 16:52:33 0.070402 0.0706 BFGS: 606 16:52:33 0.066929 0.0687 BFGS: 607 16:52:33 0.063547 0.0669 BFGS: 608 16:52:33 0.060257 0.0650 BFGS: 609 16:52:33 0.057058 0.0632 BFGS: 610 16:52:33 0.053950 0.0614 BFGS: 611 16:52:33 0.050933 0.0596 BFGS: 612 16:52:33 0.048006 0.0578 BFGS: 613 16:52:33 0.045169 0.0560 BFGS: 614 16:52:33 0.042421 0.0542 BFGS: 615 16:52:33 0.039763 0.0524 BFGS: 616 16:52:33 0.037194 0.0506 BFGS: 617 16:52:33 0.034714 0.0488 BFGS: 618 16:52:33 0.032321 0.0470 BFGS: 619 16:52:33 0.030017 0.0453 BFGS: 620 16:52:33 0.027801 0.0435 BFGS: 621 16:52:33 0.025672 0.0418 BFGS: 622 16:52:33 0.023631 0.0400 BFGS: 623 16:52:33 0.021676 0.0383 BFGS: 624 16:52:33 0.019807 0.0366 BFGS: 625 16:52:33 0.018025 0.0348 BFGS: 626 16:52:33 0.016329 0.0331 BFGS: 627 16:52:33 0.014719 0.0314 BFGS: 628 16:52:33 0.013193 0.0297 BFGS: 629 16:52:33 0.011753 0.0280 BFGS: 630 16:52:33 0.010398 0.0263 BFGS: 631 16:52:33 0.009127 0.0246 BFGS: 632 16:52:33 0.007940 0.0229 BFGS: 633 16:52:33 0.006837 0.0212 BFGS: 634 16:52:33 0.005817 0.0196 BFGS: 635 16:52:33 0.004881 0.0179 BFGS: 636 16:52:33 0.004028 0.0162 BFGS: 637 16:52:33 0.003258 0.0146 BFGS: 638 16:52:33 0.002570 0.0129 BFGS: 639 16:52:33 0.001964 0.0113 BFGS: 640 16:52:33 0.001440 0.0097 BFGS: 641 16:52:33 0.000998 0.0080 BFGS: 642 16:52:33 0.000637 0.0064 BFGS: 643 16:52:33 0.000357 0.0048 BFGS: 644 16:52:33 0.000157 0.0032 BFGS: 645 16:52:33 0.000039 0.0016 BFGS: 646 16:52:33 0.000000 0.0000 BFGS: 647 16:52:33 0.000000 0.0000 BFGS: 648 16:52:33 0.000000 0.0000 Minimization converged after 648 steps. Maximum force component: 6.663476060738158e-14 eV/Angstrom Maximum stress component: 5.588586965080174e-13 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 = [[0.00000000e+00 2.49927044e-01 0.00000000e+00] [0.00000000e+00 7.50072956e-01 0.00000000e+00] [0.00000000e+00 7.49927044e-01 5.00000000e-01] [0.00000000e+00 2.50072956e-01 5.00000000e-01] [5.00000000e-01 2.49927044e-01 5.00000000e-01] [5.00000000e-01 7.50072956e-01 5.00000000e-01] [5.00000000e-01 7.49927044e-01 0.00000000e+00] [5.00000000e-01 2.50072956e-01 0.00000000e+00] [2.51286645e-01 1.00000000e+00 0.00000000e+00] [7.48713355e-01 1.00000000e+00 1.51712240e-36] [2.51286645e-01 5.00000000e-01 5.00000000e-01] [7.48713355e-01 5.00000000e-01 5.00000000e-01] [7.51286645e-01 1.00000000e+00 5.00000000e-01] [2.48713355e-01 1.00000000e+00 5.00000000e-01] [7.51286645e-01 5.00000000e-01 0.00000000e+00] [2.48713355e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[15.909781290461018, 1.3271037014806864e-51, 5.810600069922781e-37], [1.8469014916925887e-51, 27.477706500375383, 8.546685187758962e-15], [1.7041422680890268e-36, 4.358039317988994e-15, 14.699997811529924]]) forces = [[-4.47948141e-66 -6.66347606e-14 -2.07317851e-29] [ 4.47948141e-66 6.66347606e-14 2.07317851e-29] [-4.47948141e-66 -6.66347606e-14 -2.07317851e-29] [ 4.47948141e-66 6.66347606e-14 2.07317851e-29] [-4.47948141e-66 -6.66347606e-14 -2.07317851e-29] [ 4.47980962e-66 6.66347606e-14 2.07346162e-29] [-4.47980962e-66 -6.66347606e-14 -2.07346162e-29] [ 4.47948141e-66 6.66347606e-14 2.07317851e-29] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 3.52578961e-66 -1.66291563e-19 -5.58858697e-13 1.15410413e-28 -5.53091155e-50 1.14218951e-65] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oF16_69_gh, while relaxed is A_oC2_65_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.