element(s): ['C'] AFLOW prototype label: A_cI16_206_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4773', '0.15607601'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.15607601 0.15607601 0.15607601]] spacegroup = 206 cell = [[4.4773, 0, 0], [0, 4.4773, 0], [0, 0, 4.4773]] ========================================= Step Time Energy fmax BFGS: 0 17:36:20 2078.411348 200.6237 BFGS: 1 17:36:20 1998.879692 189.7392 BFGS: 2 17:36:20 1971.685889 186.3252 BFGS: 3 17:36:20 1944.328152 182.8966 BFGS: 4 17:36:20 1917.361992 179.5274 BFGS: 5 17:36:20 1890.871121 176.2287 BFGS: 6 17:36:20 1864.861226 173.0028 BFGS: 7 17:36:20 1839.325419 169.8584 BFGS: 8 17:36:20 1814.263055 166.7829 BFGS: 9 17:36:20 1789.655335 163.7733 BFGS: 10 17:36:20 1765.490557 160.8273 BFGS: 11 17:36:20 1741.758792 157.9458 BFGS: 12 17:36:20 1718.449744 155.1354 BFGS: 13 17:36:20 1695.554818 152.3837 BFGS: 14 17:36:20 1673.064457 149.6889 BFGS: 15 17:36:20 1650.969994 147.0495 BFGS: 16 17:36:20 1629.263173 144.4639 BFGS: 17 17:36:20 1607.936014 141.9308 BFGS: 18 17:36:20 1586.980768 139.4488 BFGS: 19 17:36:20 1566.389896 137.0166 BFGS: 20 17:36:20 1546.156059 134.6328 BFGS: 21 17:36:20 1526.271807 132.3033 BFGS: 22 17:36:20 1506.731013 130.0256 BFGS: 23 17:36:20 1487.526968 127.7957 BFGS: 24 17:36:20 1468.652367 125.6234 BFGS: 25 17:36:20 1450.103708 123.4966 BFGS: 26 17:36:20 1431.871137 121.4114 BFGS: 27 17:36:20 1413.946322 119.3665 BFGS: 28 17:36:20 1396.321922 117.3703 BFGS: 29 17:36:21 1378.991667 115.4272 BFGS: 30 17:36:21 1361.953516 113.5219 BFGS: 31 17:36:21 1345.198276 111.6529 BFGS: 32 17:36:21 1328.718899 109.8191 BFGS: 33 17:36:21 1312.509388 108.0195 BFGS: 34 17:36:21 1296.564307 106.2533 BFGS: 35 17:36:21 1280.878554 104.5195 BFGS: 36 17:36:21 1265.447243 102.8175 BFGS: 37 17:36:21 1250.265658 101.1463 BFGS: 38 17:36:21 1235.329087 99.5099 BFGS: 39 17:36:21 1220.631035 97.9095 BFGS: 40 17:36:21 1206.166029 96.3395 BFGS: 41 17:36:21 1191.929912 94.8068 BFGS: 42 17:36:21 1177.920035 93.3085 BFGS: 43 17:36:21 1164.130897 91.8411 BFGS: 44 17:36:21 1150.558113 90.3997 BFGS: 45 17:36:21 1137.197314 88.9835 BFGS: 46 17:36:21 1124.044468 87.5919 BFGS: 47 17:36:21 1111.095770 86.2244 BFGS: 48 17:36:21 1098.347580 84.8803 BFGS: 49 17:36:21 1085.796384 83.5591 BFGS: 50 17:36:21 1073.438778 82.2602 BFGS: 51 17:36:21 1061.271448 80.9833 BFGS: 52 17:36:21 1049.290689 79.7394 BFGS: 53 17:36:21 1037.492174 78.5369 BFGS: 54 17:36:21 1025.876620 77.3553 BFGS: 55 17:36:21 1014.438519 76.1939 BFGS: 56 17:36:21 1003.173179 75.0571 BFGS: 57 17:36:21 992.077467 73.9466 BFGS: 58 17:36:21 981.150049 72.8550 BFGS: 59 17:36:21 970.386325 71.7817 BFGS: 60 17:36:21 959.782381 70.7260 BFGS: 61 17:36:21 949.334767 69.6893 BFGS: 62 17:36:21 939.037995 68.6951 BFGS: 63 17:36:21 928.893384 67.7208 BFGS: 64 17:36:21 918.897620 66.7629 BFGS: 65 17:36:21 909.046458 65.8206 BFGS: 66 17:36:21 899.336328 64.8937 BFGS: 67 17:36:21 889.764127 63.9816 BFGS: 68 17:36:21 880.327084 63.0839 BFGS: 69 17:36:21 871.022664 62.2003 BFGS: 70 17:36:21 861.848512 61.3305 BFGS: 71 17:36:21 852.802405 60.4740 BFGS: 72 17:36:21 843.882226 59.6308 BFGS: 73 17:36:21 835.085944 58.8003 BFGS: 74 17:36:21 826.411600 57.9825 BFGS: 75 17:36:21 817.857295 57.1769 BFGS: 76 17:36:21 809.420777 56.3905 BFGS: 77 17:36:21 801.099184 55.6180 BFGS: 78 17:36:21 792.890404 54.8648 BFGS: 79 17:36:21 784.793429 54.1294 BFGS: 80 17:36:21 776.807304 53.4148 BFGS: 81 17:36:21 768.927570 52.7198 BFGS: 82 17:36:21 761.151750 52.0353 BFGS: 83 17:36:21 753.477801 51.3610 BFGS: 84 17:36:21 745.903849 50.6967 BFGS: 85 17:36:21 738.428148 50.0421 BFGS: 86 17:36:21 731.049057 49.3971 BFGS: 87 17:36:21 723.764821 48.7662 BFGS: 88 17:36:21 716.572638 48.1482 BFGS: 89 17:36:21 709.470761 47.5390 BFGS: 90 17:36:21 702.457943 46.9385 BFGS: 91 17:36:21 695.532950 46.3463 BFGS: 92 17:36:21 688.694565 45.7625 BFGS: 93 17:36:21 681.941592 45.1868 BFGS: 94 17:36:21 675.272854 44.6190 BFGS: 95 17:36:21 668.687193 44.0590 BFGS: 96 17:36:21 662.183471 43.5067 BFGS: 97 17:36:21 655.760573 42.9619 BFGS: 98 17:36:21 649.417400 42.4245 BFGS: 99 17:36:21 643.152878 41.8943 BFGS: 100 17:36:21 636.965947 41.3712 BFGS: 101 17:36:21 630.855573 40.8550 BFGS: 102 17:36:21 624.820735 40.3457 BFGS: 103 17:36:21 618.860436 39.8431 BFGS: 104 17:36:21 612.973694 39.3470 BFGS: 105 17:36:21 607.159548 38.8574 BFGS: 106 17:36:21 601.417051 38.3742 BFGS: 107 17:36:21 595.745278 37.8971 BFGS: 108 17:36:21 590.142448 37.4380 BFGS: 109 17:36:21 584.606343 36.9849 BFGS: 110 17:36:21 579.136165 36.5376 BFGS: 111 17:36:21 573.731008 36.0985 BFGS: 112 17:36:21 568.389349 35.6662 BFGS: 113 17:36:21 563.110258 35.2394 BFGS: 114 17:36:21 557.893042 34.8178 BFGS: 115 17:36:21 552.737006 34.4015 BFGS: 116 17:36:21 547.641451 33.9903 BFGS: 117 17:36:21 542.605681 33.5841 BFGS: 118 17:36:21 537.629003 33.1829 BFGS: 119 17:36:21 532.710727 32.7866 BFGS: 120 17:36:21 527.850141 32.3958 BFGS: 121 17:36:21 523.046298 32.0103 BFGS: 122 17:36:21 518.298434 31.6293 BFGS: 123 17:36:21 513.605922 31.2529 BFGS: 124 17:36:22 508.968140 30.8810 BFGS: 125 17:36:22 504.384468 30.5134 BFGS: 126 17:36:22 499.854293 30.1502 BFGS: 127 17:36:22 495.376991 29.7925 BFGS: 128 17:36:22 490.951347 29.4451 BFGS: 129 17:36:22 486.576869 29.1018 BFGS: 130 17:36:22 482.252894 28.7625 BFGS: 131 17:36:22 477.978779 28.4272 BFGS: 132 17:36:22 473.753901 28.0958 BFGS: 133 17:36:22 469.577472 27.7740 BFGS: 134 17:36:22 465.447915 27.4682 BFGS: 135 17:36:22 461.365237 27.1662 BFGS: 136 17:36:22 457.328601 26.8678 BFGS: 137 17:36:22 453.337225 26.5730 BFGS: 138 17:36:22 449.390375 26.2816 BFGS: 139 17:36:22 445.487361 25.9937 BFGS: 140 17:36:22 441.627527 25.7091 BFGS: 141 17:36:22 437.810250 25.4277 BFGS: 142 17:36:22 434.034935 25.1496 BFGS: 143 17:36:22 430.301013 24.8746 BFGS: 144 17:36:22 426.607345 24.6131 BFGS: 145 17:36:22 422.952343 24.3579 BFGS: 146 17:36:22 419.335518 24.1057 BFGS: 147 17:36:22 415.756340 23.8562 BFGS: 148 17:36:22 412.214300 23.6096 BFGS: 149 17:36:22 408.708910 23.3657 BFGS: 150 17:36:22 405.239699 23.1246 BFGS: 151 17:36:22 401.806212 22.8860 BFGS: 152 17:36:22 398.408007 22.6501 BFGS: 153 17:36:22 395.044658 22.4168 BFGS: 154 17:36:22 391.715749 22.1859 BFGS: 155 17:36:22 388.420876 21.9576 BFGS: 156 17:36:22 385.159645 21.7316 BFGS: 157 17:36:22 381.931673 21.5081 BFGS: 158 17:36:22 378.736584 21.2869 BFGS: 159 17:36:22 375.574013 21.0680 BFGS: 160 17:36:22 372.443602 20.8514 BFGS: 161 17:36:22 369.344999 20.6371 BFGS: 162 17:36:22 366.277861 20.4250 BFGS: 163 17:36:22 363.241851 20.2150 BFGS: 164 17:36:22 360.236640 20.0072 BFGS: 165 17:36:22 357.261904 19.8015 BFGS: 166 17:36:22 354.317325 19.5979 BFGS: 167 17:36:22 351.402589 19.3963 BFGS: 168 17:36:22 348.517392 19.1968 BFGS: 169 17:36:22 345.661431 18.9992 BFGS: 170 17:36:22 342.834410 18.8036 BFGS: 171 17:36:22 340.036037 18.6100 BFGS: 172 17:36:22 337.266027 18.4182 BFGS: 173 17:36:22 334.524097 18.2283 BFGS: 174 17:36:22 331.809879 18.0436 BFGS: 175 17:36:22 329.122276 17.8664 BFGS: 176 17:36:22 326.461038 17.6911 BFGS: 177 17:36:22 323.825864 17.5174 BFGS: 178 17:36:22 321.216466 17.3455 BFGS: 179 17:36:22 318.632561 17.1753 BFGS: 180 17:36:22 316.073873 17.0067 BFGS: 181 17:36:22 313.540134 16.8397 BFGS: 182 17:36:22 311.031082 16.6744 BFGS: 183 17:36:22 308.546459 16.5106 BFGS: 184 17:36:22 306.086016 16.3484 BFGS: 185 17:36:22 303.649505 16.1878 BFGS: 186 17:36:22 301.236688 16.0286 BFGS: 187 17:36:22 298.847327 15.8709 BFGS: 188 17:36:22 296.481191 15.7147 BFGS: 189 17:36:22 294.138054 15.5600 BFGS: 190 17:36:22 291.817693 15.4067 BFGS: 191 17:36:22 289.519888 15.2548 BFGS: 192 17:36:22 287.244426 15.1043 BFGS: 193 17:36:22 284.991094 14.9551 BFGS: 194 17:36:22 282.759670 14.8081 BFGS: 195 17:36:22 280.549612 14.6644 BFGS: 196 17:36:22 278.360472 14.5220 BFGS: 197 17:36:22 276.192068 14.3809 BFGS: 198 17:36:22 274.044219 14.2411 BFGS: 199 17:36:22 271.916746 14.1025 BFGS: 200 17:36:22 269.809472 13.9651 BFGS: 201 17:36:22 267.722224 13.8289 BFGS: 202 17:36:22 265.654827 13.6940 BFGS: 203 17:36:22 263.607112 13.5602 BFGS: 204 17:36:22 261.578909 13.4275 BFGS: 205 17:36:22 259.569672 13.3013 BFGS: 206 17:36:22 257.579329 13.1799 BFGS: 207 17:36:22 255.607229 13.0614 BFGS: 208 17:36:22 253.653178 12.9439 BFGS: 209 17:36:22 251.716973 12.8276 BFGS: 210 17:36:22 249.798417 12.7122 BFGS: 211 17:36:22 247.897319 12.5979 BFGS: 212 17:36:22 246.013493 12.4846 BFGS: 213 17:36:22 244.146759 12.3723 BFGS: 214 17:36:22 242.296941 12.2610 BFGS: 215 17:36:22 240.463865 12.1507 BFGS: 216 17:36:22 238.647366 12.0413 BFGS: 217 17:36:22 236.847279 11.9329 BFGS: 218 17:36:22 235.063444 11.8253 BFGS: 219 17:36:22 233.295705 11.7188 BFGS: 220 17:36:22 231.543908 11.6131 BFGS: 221 17:36:22 229.807903 11.5083 BFGS: 222 17:36:22 228.087544 11.4044 BFGS: 223 17:36:22 226.382687 11.3013 BFGS: 224 17:36:22 224.693190 11.1992 BFGS: 225 17:36:22 223.018915 11.0978 BFGS: 226 17:36:22 221.359725 10.9973 BFGS: 227 17:36:22 219.715488 10.8977 BFGS: 228 17:36:22 218.086071 10.7988 BFGS: 229 17:36:22 216.471346 10.7008 BFGS: 230 17:36:22 214.871186 10.6035 BFGS: 231 17:36:22 213.285466 10.5070 BFGS: 232 17:36:22 211.713919 10.4144 BFGS: 233 17:36:22 210.156175 10.3243 BFGS: 234 17:36:22 208.612212 10.2349 BFGS: 235 17:36:22 207.081894 10.1463 BFGS: 236 17:36:22 205.565086 10.0585 BFGS: 237 17:36:22 204.061658 9.9713 BFGS: 238 17:36:23 202.571481 9.8849 BFGS: 239 17:36:23 201.094430 9.7991 BFGS: 240 17:36:23 199.630383 9.7141 BFGS: 241 17:36:23 198.179220 9.6297 BFGS: 242 17:36:23 196.740823 9.5460 BFGS: 243 17:36:23 195.315078 9.4630 BFGS: 244 17:36:23 193.901872 9.3806 BFGS: 245 17:36:23 192.501095 9.2989 BFGS: 246 17:36:23 191.112638 9.2178 BFGS: 247 17:36:23 189.736394 9.1373 BFGS: 248 17:36:23 188.372259 9.0575 BFGS: 249 17:36:23 187.020131 8.9783 BFGS: 250 17:36:23 185.679908 8.8997 BFGS: 251 17:36:23 184.351492 8.8217 BFGS: 252 17:36:23 183.034785 8.7443 BFGS: 253 17:36:23 181.729690 8.6674 BFGS: 254 17:36:23 180.436114 8.5912 BFGS: 255 17:36:23 179.153964 8.5155 BFGS: 256 17:36:23 177.883148 8.4404 BFGS: 257 17:36:23 176.623577 8.3658 BFGS: 258 17:36:23 175.375161 8.2918 BFGS: 259 17:36:23 174.137813 8.2184 BFGS: 260 17:36:23 172.911447 8.1454 BFGS: 261 17:36:23 171.695978 8.0731 BFGS: 262 17:36:23 170.491322 8.0012 BFGS: 263 17:36:23 169.297398 7.9299 BFGS: 264 17:36:23 168.114123 7.8591 BFGS: 265 17:36:23 166.941417 7.7888 BFGS: 266 17:36:23 165.779201 7.7190 BFGS: 267 17:36:23 164.627397 7.6497 BFGS: 268 17:36:23 163.485928 7.5809 BFGS: 269 17:36:23 162.354718 7.5126 BFGS: 270 17:36:23 161.233691 7.4447 BFGS: 271 17:36:23 160.122774 7.3774 BFGS: 272 17:36:23 159.021892 7.3105 BFGS: 273 17:36:23 157.930974 7.2441 BFGS: 274 17:36:23 156.849948 7.1781 BFGS: 275 17:36:23 155.778744 7.1126 BFGS: 276 17:36:23 154.717291 7.0476 BFGS: 277 17:36:23 153.665521 6.9830 BFGS: 278 17:36:23 152.623366 6.9189 BFGS: 279 17:36:23 151.590758 6.8552 BFGS: 280 17:36:23 150.567631 6.7919 BFGS: 281 17:36:23 149.553918 6.7291 BFGS: 282 17:36:23 148.549556 6.6667 BFGS: 283 17:36:23 147.554390 6.6069 BFGS: 284 17:36:23 146.567805 6.5494 BFGS: 285 17:36:23 145.589584 6.4928 BFGS: 286 17:36:23 144.619513 6.4381 BFGS: 287 17:36:23 143.657522 6.3860 BFGS: 288 17:36:23 142.702990 6.3373 BFGS: 289 17:36:23 141.755771 6.2890 BFGS: 290 17:36:23 140.815813 6.2411 BFGS: 291 17:36:23 139.883060 6.1935 BFGS: 292 17:36:23 138.957461 6.1462 BFGS: 293 17:36:23 138.038963 6.0992 BFGS: 294 17:36:23 137.127514 6.0525 BFGS: 295 17:36:23 136.223065 6.0062 BFGS: 296 17:36:23 135.325461 5.9618 BFGS: 297 17:36:23 134.434537 5.9180 BFGS: 298 17:36:23 133.550022 5.8780 BFGS: 299 17:36:23 132.671411 5.8387 BFGS: 300 17:36:23 131.798646 5.7997 BFGS: 301 17:36:23 130.931686 5.7609 BFGS: 302 17:36:23 130.070489 5.7224 BFGS: 303 17:36:23 129.215016 5.6841 BFGS: 304 17:36:23 128.365228 5.6461 BFGS: 305 17:36:23 127.521085 5.6084 BFGS: 306 17:36:23 126.682548 5.5709 BFGS: 307 17:36:23 125.849581 5.5337 BFGS: 308 17:36:23 125.022143 5.4967 BFGS: 309 17:36:23 124.200200 5.4599 BFGS: 310 17:36:23 123.383712 5.4234 BFGS: 311 17:36:23 122.572645 5.3871 BFGS: 312 17:36:23 121.766961 5.3511 BFGS: 313 17:36:23 120.966625 5.3153 BFGS: 314 17:36:23 120.171602 5.2797 BFGS: 315 17:36:23 119.381856 5.2444 BFGS: 316 17:36:23 118.597354 5.2093 BFGS: 317 17:36:23 117.818059 5.1744 BFGS: 318 17:36:23 117.043940 5.1397 BFGS: 319 17:36:23 116.274962 5.1053 BFGS: 320 17:36:23 115.511092 5.0711 BFGS: 321 17:36:23 114.752297 5.0371 BFGS: 322 17:36:23 113.998545 5.0033 BFGS: 323 17:36:23 113.249787 4.9703 BFGS: 324 17:36:23 112.505802 4.9387 BFGS: 325 17:36:23 111.766510 4.9073 BFGS: 326 17:36:23 111.031879 4.8762 BFGS: 327 17:36:23 110.301881 4.8452 BFGS: 328 17:36:23 109.576485 4.8144 BFGS: 329 17:36:23 108.855663 4.7838 BFGS: 330 17:36:23 108.139385 4.7534 BFGS: 331 17:36:23 107.427622 4.7232 BFGS: 332 17:36:23 106.720346 4.6932 BFGS: 333 17:36:23 106.017529 4.6633 BFGS: 334 17:36:23 105.319142 4.6337 BFGS: 335 17:36:23 104.625159 4.6042 BFGS: 336 17:36:23 103.935552 4.5749 BFGS: 337 17:36:23 103.250294 4.5458 BFGS: 338 17:36:23 102.569357 4.5168 BFGS: 339 17:36:23 101.892716 4.4881 BFGS: 340 17:36:23 101.220345 4.4595 BFGS: 341 17:36:23 100.552216 4.4310 BFGS: 342 17:36:23 99.888305 4.4028 BFGS: 343 17:36:23 99.228585 4.3747 BFGS: 344 17:36:23 98.573032 4.3468 BFGS: 345 17:36:23 97.921620 4.3191 BFGS: 346 17:36:23 97.274325 4.2915 BFGS: 347 17:36:23 96.631122 4.2641 BFGS: 348 17:36:23 95.991986 4.2368 BFGS: 349 17:36:23 95.356894 4.2097 BFGS: 350 17:36:23 94.725821 4.1828 BFGS: 351 17:36:23 94.098744 4.1560 BFGS: 352 17:36:23 93.475639 4.1294 BFGS: 353 17:36:23 92.856483 4.1029 BFGS: 354 17:36:23 92.241253 4.0766 BFGS: 355 17:36:23 91.629926 4.0505 BFGS: 356 17:36:23 91.022479 4.0245 BFGS: 357 17:36:23 90.418891 3.9986 BFGS: 358 17:36:23 89.819137 3.9729 BFGS: 359 17:36:23 89.223198 3.9473 BFGS: 360 17:36:23 88.631050 3.9219 BFGS: 361 17:36:23 88.042672 3.8967 BFGS: 362 17:36:23 87.458043 3.8715 BFGS: 363 17:36:23 86.877141 3.8466 BFGS: 364 17:36:23 86.299944 3.8217 BFGS: 365 17:36:24 85.726433 3.7970 BFGS: 366 17:36:24 85.156587 3.7725 BFGS: 367 17:36:24 84.590384 3.7481 BFGS: 368 17:36:24 84.027805 3.7238 BFGS: 369 17:36:24 83.468828 3.6996 BFGS: 370 17:36:24 82.913435 3.6756 BFGS: 371 17:36:24 82.361605 3.6517 BFGS: 372 17:36:24 81.813318 3.6280 BFGS: 373 17:36:24 81.268556 3.6044 BFGS: 374 17:36:24 80.727297 3.5809 BFGS: 375 17:36:24 80.189524 3.5575 BFGS: 376 17:36:24 79.655217 3.5343 BFGS: 377 17:36:24 79.124358 3.5112 BFGS: 378 17:36:24 78.596926 3.4882 BFGS: 379 17:36:24 78.072905 3.4654 BFGS: 380 17:36:24 77.552275 3.4427 BFGS: 381 17:36:24 77.035018 3.4201 BFGS: 382 17:36:24 76.521115 3.3976 BFGS: 383 17:36:24 76.010550 3.3752 BFGS: 384 17:36:24 75.503304 3.3530 BFGS: 385 17:36:24 74.999358 3.3309 BFGS: 386 17:36:24 74.498696 3.3089 BFGS: 387 17:36:24 74.001301 3.2870 BFGS: 388 17:36:24 73.507154 3.2652 BFGS: 389 17:36:24 73.016239 3.2436 BFGS: 390 17:36:24 72.528538 3.2221 BFGS: 391 17:36:24 72.044036 3.2007 BFGS: 392 17:36:24 71.562714 3.1794 BFGS: 393 17:36:24 71.084556 3.1582 BFGS: 394 17:36:24 70.609546 3.1371 BFGS: 395 17:36:24 70.137667 3.1161 BFGS: 396 17:36:24 69.668903 3.0953 BFGS: 397 17:36:24 69.203238 3.0745 BFGS: 398 17:36:24 68.740656 3.0539 BFGS: 399 17:36:24 68.281141 3.0333 BFGS: 400 17:36:24 67.824677 3.0129 BFGS: 401 17:36:24 67.371249 2.9926 BFGS: 402 17:36:24 66.920841 2.9724 BFGS: 403 17:36:24 66.473437 2.9523 BFGS: 404 17:36:24 66.029022 2.9323 BFGS: 405 17:36:24 65.587582 2.9124 BFGS: 406 17:36:24 65.149100 2.8926 BFGS: 407 17:36:24 64.713563 2.8729 BFGS: 408 17:36:24 64.280954 2.8533 BFGS: 409 17:36:24 63.851260 2.8338 BFGS: 410 17:36:24 63.424466 2.8144 BFGS: 411 17:36:24 63.000557 2.7951 BFGS: 412 17:36:24 62.579519 2.7759 BFGS: 413 17:36:24 62.161335 2.7570 BFGS: 414 17:36:24 61.745839 2.7394 BFGS: 415 17:36:24 61.332882 2.7220 BFGS: 416 17:36:24 60.922452 2.7046 BFGS: 417 17:36:24 60.514536 2.6873 BFGS: 418 17:36:24 60.109123 2.6701 BFGS: 419 17:36:24 59.706198 2.6530 BFGS: 420 17:36:24 59.305751 2.6359 BFGS: 421 17:36:24 58.907768 2.6190 BFGS: 422 17:36:24 58.512238 2.6021 BFGS: 423 17:36:24 58.119149 2.5854 BFGS: 424 17:36:24 57.728489 2.5687 BFGS: 425 17:36:24 57.340245 2.5521 BFGS: 426 17:36:24 56.954407 2.5355 BFGS: 427 17:36:24 56.570962 2.5191 BFGS: 428 17:36:24 56.189898 2.5027 BFGS: 429 17:36:24 55.811205 2.4865 BFGS: 430 17:36:24 55.434870 2.4703 BFGS: 431 17:36:24 55.060883 2.4541 BFGS: 432 17:36:24 54.689232 2.4381 BFGS: 433 17:36:24 54.319905 2.4221 BFGS: 434 17:36:24 53.952892 2.4063 BFGS: 435 17:36:24 53.588181 2.3905 BFGS: 436 17:36:24 53.225761 2.3747 BFGS: 437 17:36:24 52.865622 2.3591 BFGS: 438 17:36:24 52.507753 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0.2758 BFGS: 774 17:36:27 5.943684 0.2744 BFGS: 775 17:36:27 5.901740 0.2729 BFGS: 776 17:36:27 5.860026 0.2715 BFGS: 777 17:36:27 5.818542 0.2701 BFGS: 778 17:36:27 5.777286 0.2687 BFGS: 779 17:36:27 5.736257 0.2673 BFGS: 780 17:36:27 5.695456 0.2658 BFGS: 781 17:36:27 5.654881 0.2644 BFGS: 782 17:36:27 5.614531 0.2630 BFGS: 783 17:36:27 5.574406 0.2616 BFGS: 784 17:36:27 5.534505 0.2603 BFGS: 785 17:36:27 5.494828 0.2589 BFGS: 786 17:36:27 5.455373 0.2575 BFGS: 787 17:36:27 5.416140 0.2561 BFGS: 788 17:36:27 5.377129 0.2547 BFGS: 789 17:36:27 5.338338 0.2534 BFGS: 790 17:36:27 5.299767 0.2520 BFGS: 791 17:36:27 5.261415 0.2506 BFGS: 792 17:36:27 5.223281 0.2493 BFGS: 793 17:36:27 5.185365 0.2479 BFGS: 794 17:36:27 5.147666 0.2466 BFGS: 795 17:36:27 5.110184 0.2452 BFGS: 796 17:36:27 5.072917 0.2439 BFGS: 797 17:36:27 5.035865 0.2426 BFGS: 798 17:36:27 4.999028 0.2412 BFGS: 799 17:36:27 4.962404 0.2399 BFGS: 800 17:36:27 4.925994 0.2386 BFGS: 801 17:36:27 4.889795 0.2373 BFGS: 802 17:36:27 4.853808 0.2359 BFGS: 803 17:36:27 4.818033 0.2346 BFGS: 804 17:36:27 4.782467 0.2333 BFGS: 805 17:36:27 4.747111 0.2320 BFGS: 806 17:36:27 4.711964 0.2307 BFGS: 807 17:36:27 4.677026 0.2294 BFGS: 808 17:36:27 4.642295 0.2281 BFGS: 809 17:36:27 4.607771 0.2268 BFGS: 810 17:36:27 4.573453 0.2255 BFGS: 811 17:36:27 4.539341 0.2243 BFGS: 812 17:36:27 4.505434 0.2230 BFGS: 813 17:36:27 4.471732 0.2217 BFGS: 814 17:36:27 4.438233 0.2204 BFGS: 815 17:36:27 4.404937 0.2192 BFGS: 816 17:36:27 4.371844 0.2179 BFGS: 817 17:36:27 4.338953 0.2167 BFGS: 818 17:36:27 4.306263 0.2154 BFGS: 819 17:36:27 4.273773 0.2142 BFGS: 820 17:36:27 4.241484 0.2129 BFGS: 821 17:36:27 4.209393 0.2117 BFGS: 822 17:36:27 4.177502 0.2104 BFGS: 823 17:36:27 4.145808 0.2092 BFGS: 824 17:36:27 4.114312 0.2080 BFGS: 825 17:36:27 4.083012 0.2067 BFGS: 826 17:36:27 4.051909 0.2055 BFGS: 827 17:36:27 4.021001 0.2043 BFGS: 828 17:36:27 3.990288 0.2031 BFGS: 829 17:36:27 3.959770 0.2018 BFGS: 830 17:36:27 3.929445 0.2006 BFGS: 831 17:36:27 3.899314 0.1994 BFGS: 832 17:36:27 3.869374 0.1982 BFGS: 833 17:36:27 3.839627 0.1970 BFGS: 834 17:36:27 3.810071 0.1958 BFGS: 835 17:36:27 3.780706 0.1946 BFGS: 836 17:36:27 3.751530 0.1934 BFGS: 837 17:36:27 3.722545 0.1923 BFGS: 838 17:36:27 3.693748 0.1911 BFGS: 839 17:36:27 3.665139 0.1899 BFGS: 840 17:36:27 3.636718 0.1887 BFGS: 841 17:36:27 3.608484 0.1875 BFGS: 842 17:36:27 3.580436 0.1864 BFGS: 843 17:36:27 3.552575 0.1852 BFGS: 844 17:36:27 3.524898 0.1840 BFGS: 845 17:36:27 3.497407 0.1829 BFGS: 846 17:36:27 3.470099 0.1817 BFGS: 847 17:36:27 3.442976 0.1806 BFGS: 848 17:36:27 3.416035 0.1794 BFGS: 849 17:36:27 3.389276 0.1783 BFGS: 850 17:36:27 3.362699 0.1771 BFGS: 851 17:36:27 3.336304 0.1760 BFGS: 852 17:36:27 3.310089 0.1749 BFGS: 853 17:36:27 3.284054 0.1737 BFGS: 854 17:36:27 3.258199 0.1726 BFGS: 855 17:36:27 3.232522 0.1715 BFGS: 856 17:36:27 3.207024 0.1704 BFGS: 857 17:36:27 3.181704 0.1692 BFGS: 858 17:36:27 3.156561 0.1681 BFGS: 859 17:36:27 3.131595 0.1670 BFGS: 860 17:36:27 3.106805 0.1659 BFGS: 861 17:36:27 3.082190 0.1648 BFGS: 862 17:36:27 3.057750 0.1637 BFGS: 863 17:36:27 3.033485 0.1626 BFGS: 864 17:36:27 3.009393 0.1615 BFGS: 865 17:36:27 2.985475 0.1604 BFGS: 866 17:36:27 2.961730 0.1593 BFGS: 867 17:36:27 2.938156 0.1582 BFGS: 868 17:36:27 2.914755 0.1571 BFGS: 869 17:36:27 2.891524 0.1561 BFGS: 870 17:36:27 2.868464 0.1550 BFGS: 871 17:36:27 2.845574 0.1539 BFGS: 872 17:36:27 2.822854 0.1528 BFGS: 873 17:36:27 2.800302 0.1518 BFGS: 874 17:36:27 2.777918 0.1507 BFGS: 875 17:36:27 2.755703 0.1496 BFGS: 876 17:36:27 2.733643 0.1487 BFGS: 877 17:36:28 2.711696 0.1479 BFGS: 878 17:36:28 2.689860 0.1471 BFGS: 879 17:36:28 2.668134 0.1463 BFGS: 880 17:36:28 2.646517 0.1456 BFGS: 881 17:36:28 2.625010 0.1448 BFGS: 882 17:36:28 2.603611 0.1440 BFGS: 883 17:36:28 2.582321 0.1432 BFGS: 884 17:36:28 2.561139 0.1424 BFGS: 885 17:36:28 2.540064 0.1416 BFGS: 886 17:36:28 2.519097 0.1408 BFGS: 887 17:36:28 2.498238 0.1401 BFGS: 888 17:36:28 2.477484 0.1393 BFGS: 889 17:36:28 2.456837 0.1385 BFGS: 890 17:36:28 2.436297 0.1378 BFGS: 891 17:36:28 2.415861 0.1370 BFGS: 892 17:36:28 2.395532 0.1362 BFGS: 893 17:36:28 2.375307 0.1355 BFGS: 894 17:36:28 2.355187 0.1347 BFGS: 895 17:36:28 2.335171 0.1340 BFGS: 896 17:36:28 2.315259 0.1332 BFGS: 897 17:36:28 2.295451 0.1325 BFGS: 898 17:36:28 2.275746 0.1317 BFGS: 899 17:36:28 2.256144 0.1310 BFGS: 900 17:36:28 2.236645 0.1302 BFGS: 901 17:36:28 2.217248 0.1295 BFGS: 902 17:36:28 2.197954 0.1287 BFGS: 903 17:36:28 2.178761 0.1280 BFGS: 904 17:36:28 2.159669 0.1272 BFGS: 905 17:36:28 2.140678 0.1265 BFGS: 906 17:36:28 2.121789 0.1258 BFGS: 907 17:36:28 2.102999 0.1251 BFGS: 908 17:36:28 2.084310 0.1243 BFGS: 909 17:36:28 2.065721 0.1236 BFGS: 910 17:36:28 2.047231 0.1229 BFGS: 911 17:36:28 2.028841 0.1222 BFGS: 912 17:36:28 2.010549 0.1214 BFGS: 913 17:36:28 1.992356 0.1207 BFGS: 914 17:36:28 1.974262 0.1200 BFGS: 915 17:36:28 1.956265 0.1193 BFGS: 916 17:36:28 1.938366 0.1186 BFGS: 917 17:36:28 1.920565 0.1179 BFGS: 918 17:36:28 1.902861 0.1172 BFGS: 919 17:36:28 1.885254 0.1165 BFGS: 920 17:36:28 1.867743 0.1158 BFGS: 921 17:36:28 1.850328 0.1151 BFGS: 922 17:36:28 1.833010 0.1144 BFGS: 923 17:36:28 1.815787 0.1137 BFGS: 924 17:36:28 1.798660 0.1130 BFGS: 925 17:36:28 1.781628 0.1123 BFGS: 926 17:36:28 1.764691 0.1116 BFGS: 927 17:36:28 1.747848 0.1109 BFGS: 928 17:36:28 1.731100 0.1102 BFGS: 929 17:36:28 1.714446 0.1095 BFGS: 930 17:36:28 1.697886 0.1089 BFGS: 931 17:36:28 1.681419 0.1082 BFGS: 932 17:36:28 1.665046 0.1075 BFGS: 933 17:36:28 1.648765 0.1068 BFGS: 934 17:36:28 1.632577 0.1061 BFGS: 935 17:36:28 1.616482 0.1055 BFGS: 936 17:36:28 1.600479 0.1048 BFGS: 937 17:36:28 1.584568 0.1041 BFGS: 938 17:36:28 1.568749 0.1035 BFGS: 939 17:36:28 1.553021 0.1028 BFGS: 940 17:36:28 1.537384 0.1021 BFGS: 941 17:36:28 1.521839 0.1015 BFGS: 942 17:36:28 1.506384 0.1008 BFGS: 943 17:36:28 1.491019 0.1002 BFGS: 944 17:36:28 1.475745 0.0995 BFGS: 945 17:36:28 1.460560 0.0989 BFGS: 946 17:36:28 1.445466 0.0982 BFGS: 947 17:36:28 1.430461 0.0976 BFGS: 948 17:36:28 1.415545 0.0969 BFGS: 949 17:36:28 1.400718 0.0963 BFGS: 950 17:36:28 1.385980 0.0956 BFGS: 951 17:36:28 1.371330 0.0950 BFGS: 952 17:36:28 1.356769 0.0943 BFGS: 953 17:36:28 1.342296 0.0937 BFGS: 954 17:36:28 1.327911 0.0931 BFGS: 955 17:36:28 1.313613 0.0924 BFGS: 956 17:36:28 1.299403 0.0918 BFGS: 957 17:36:28 1.285280 0.0912 BFGS: 958 17:36:28 1.271244 0.0905 BFGS: 959 17:36:28 1.257294 0.0899 BFGS: 960 17:36:28 1.243431 0.0893 BFGS: 961 17:36:28 1.229655 0.0887 BFGS: 962 17:36:28 1.215964 0.0880 BFGS: 963 17:36:28 1.202359 0.0874 BFGS: 964 17:36:28 1.188840 0.0868 BFGS: 965 17:36:28 1.175407 0.0862 BFGS: 966 17:36:28 1.162059 0.0856 BFGS: 967 17:36:28 1.148795 0.0850 BFGS: 968 17:36:28 1.135617 0.0844 BFGS: 969 17:36:28 1.122523 0.0838 BFGS: 970 17:36:28 1.109512 0.0832 BFGS: 971 17:36:28 1.096585 0.0826 BFGS: 972 17:36:28 1.083739 0.0821 BFGS: 973 17:36:28 1.070977 0.0815 BFGS: 974 17:36:28 1.058296 0.0809 BFGS: 975 17:36:28 1.045698 0.0804 BFGS: 976 17:36:28 1.033182 0.0798 BFGS: 977 17:36:28 1.020748 0.0793 BFGS: 978 17:36:28 1.008395 0.0787 BFGS: 979 17:36:28 0.996124 0.0782 BFGS: 980 17:36:28 0.983935 0.0776 BFGS: 981 17:36:28 0.971827 0.0771 BFGS: 982 17:36:28 0.959800 0.0765 BFGS: 983 17:36:28 0.947854 0.0760 BFGS: 984 17:36:28 0.935989 0.0754 BFGS: 985 17:36:28 0.924204 0.0749 BFGS: 986 17:36:28 0.912501 0.0743 BFGS: 987 17:36:28 0.900877 0.0738 BFGS: 988 17:36:28 0.889334 0.0733 BFGS: 989 17:36:28 0.877872 0.0727 BFGS: 990 17:36:28 0.866489 0.0722 BFGS: 991 17:36:28 0.855187 0.0716 BFGS: 992 17:36:28 0.843964 0.0711 BFGS: 993 17:36:28 0.832821 0.0706 BFGS: 994 17:36:28 0.821757 0.0700 BFGS: 995 17:36:28 0.810773 0.0695 BFGS: 996 17:36:28 0.799868 0.0690 BFGS: 997 17:36:28 0.789042 0.0684 BFGS: 998 17:36:28 0.778295 0.0679 BFGS: 999 17:36:28 0.767627 0.0674 BFGS: 1000 17:36:28 0.757038 0.0669 BFGS: 1001 17:36:28 0.746528 0.0663 BFGS: 1002 17:36:28 0.736096 0.0658 BFGS: 1003 17:36:28 0.725742 0.0653 BFGS: 1004 17:36:28 0.715467 0.0648 BFGS: 1005 17:36:29 0.705270 0.0642 BFGS: 1006 17:36:29 0.695151 0.0637 BFGS: 1007 17:36:29 0.685110 0.0634 BFGS: 1008 17:36:29 0.675146 0.0634 BFGS: 1009 17:36:29 0.665260 0.0633 BFGS: 1010 17:36:29 0.655452 0.0633 BFGS: 1011 17:36:29 0.645721 0.0632 BFGS: 1012 17:36:29 0.636067 0.0631 BFGS: 1013 17:36:29 0.626491 0.0630 BFGS: 1014 17:36:29 0.616991 0.0629 BFGS: 1015 17:36:29 0.607569 0.0629 BFGS: 1016 17:36:29 0.598223 0.0628 BFGS: 1017 17:36:29 0.588954 0.0627 BFGS: 1018 17:36:29 0.579762 0.0625 BFGS: 1019 17:36:29 0.570646 0.0624 BFGS: 1020 17:36:29 0.561607 0.0623 BFGS: 1021 17:36:29 0.552643 0.0622 BFGS: 1022 17:36:29 0.543756 0.0620 BFGS: 1023 17:36:29 0.534945 0.0619 BFGS: 1024 17:36:29 0.526210 0.0618 BFGS: 1025 17:36:29 0.517550 0.0616 BFGS: 1026 17:36:29 0.508966 0.0615 BFGS: 1027 17:36:29 0.500458 0.0613 BFGS: 1028 17:36:29 0.492025 0.0611 BFGS: 1029 17:36:29 0.483668 0.0610 BFGS: 1030 17:36:29 0.475386 0.0608 BFGS: 1031 17:36:29 0.467179 0.0606 BFGS: 1032 17:36:29 0.459047 0.0604 BFGS: 1033 17:36:29 0.450990 0.0602 BFGS: 1034 17:36:29 0.443008 0.0600 BFGS: 1035 17:36:29 0.435100 0.0598 BFGS: 1036 17:36:29 0.427267 0.0596 BFGS: 1037 17:36:29 0.419509 0.0594 BFGS: 1038 17:36:29 0.411825 0.0591 BFGS: 1039 17:36:29 0.404215 0.0589 BFGS: 1040 17:36:29 0.396680 0.0587 BFGS: 1041 17:36:29 0.389218 0.0584 BFGS: 1042 17:36:29 0.381831 0.0582 BFGS: 1043 17:36:29 0.374517 0.0579 BFGS: 1044 17:36:29 0.367277 0.0577 BFGS: 1045 17:36:29 0.360111 0.0574 BFGS: 1046 17:36:29 0.353019 0.0571 BFGS: 1047 17:36:29 0.346000 0.0569 BFGS: 1048 17:36:29 0.339054 0.0566 BFGS: 1049 17:36:29 0.332182 0.0563 BFGS: 1050 17:36:29 0.325383 0.0560 BFGS: 1051 17:36:29 0.318657 0.0557 BFGS: 1052 17:36:29 0.312004 0.0554 BFGS: 1053 17:36:29 0.305424 0.0551 BFGS: 1054 17:36:29 0.298917 0.0548 BFGS: 1055 17:36:29 0.292482 0.0544 BFGS: 1056 17:36:29 0.286120 0.0541 BFGS: 1057 17:36:29 0.279831 0.0538 BFGS: 1058 17:36:29 0.273614 0.0534 BFGS: 1059 17:36:29 0.267469 0.0531 BFGS: 1060 17:36:29 0.261397 0.0527 BFGS: 1061 17:36:29 0.255396 0.0524 BFGS: 1062 17:36:29 0.249468 0.0520 BFGS: 1063 17:36:29 0.243612 0.0517 BFGS: 1064 17:36:29 0.237827 0.0513 BFGS: 1065 17:36:29 0.232115 0.0509 BFGS: 1066 17:36:29 0.226474 0.0505 BFGS: 1067 17:36:29 0.220905 0.0501 BFGS: 1068 17:36:29 0.215407 0.0497 BFGS: 1069 17:36:29 0.209981 0.0493 BFGS: 1070 17:36:29 0.204626 0.0489 BFGS: 1071 17:36:29 0.199342 0.0485 BFGS: 1072 17:36:29 0.194129 0.0481 BFGS: 1073 17:36:29 0.188988 0.0477 BFGS: 1074 17:36:29 0.183917 0.0472 BFGS: 1075 17:36:29 0.178918 0.0468 BFGS: 1076 17:36:29 0.173989 0.0464 BFGS: 1077 17:36:29 0.169131 0.0459 BFGS: 1078 17:36:29 0.164343 0.0455 BFGS: 1079 17:36:29 0.159626 0.0450 BFGS: 1080 17:36:29 0.154980 0.0445 BFGS: 1081 17:36:29 0.150404 0.0441 BFGS: 1082 17:36:29 0.145898 0.0436 BFGS: 1083 17:36:29 0.141463 0.0431 BFGS: 1084 17:36:29 0.137098 0.0426 BFGS: 1085 17:36:29 0.132802 0.0421 BFGS: 1086 17:36:29 0.128577 0.0416 BFGS: 1087 17:36:29 0.124421 0.0411 BFGS: 1088 17:36:29 0.120336 0.0406 BFGS: 1089 17:36:29 0.116320 0.0401 BFGS: 1090 17:36:29 0.112374 0.0396 BFGS: 1091 17:36:29 0.108497 0.0391 BFGS: 1092 17:36:29 0.104690 0.0385 BFGS: 1093 17:36:29 0.100952 0.0380 BFGS: 1094 17:36:29 0.097283 0.0374 BFGS: 1095 17:36:29 0.093684 0.0369 BFGS: 1096 17:36:29 0.090154 0.0363 BFGS: 1097 17:36:29 0.086693 0.0358 BFGS: 1098 17:36:29 0.083301 0.0352 BFGS: 1099 17:36:29 0.079978 0.0347 BFGS: 1100 17:36:29 0.076723 0.0341 BFGS: 1101 17:36:29 0.073538 0.0335 BFGS: 1102 17:36:29 0.070421 0.0329 BFGS: 1103 17:36:29 0.067373 0.0323 BFGS: 1104 17:36:29 0.064393 0.0317 BFGS: 1105 17:36:29 0.061482 0.0311 BFGS: 1106 17:36:29 0.058639 0.0305 BFGS: 1107 17:36:29 0.055864 0.0299 BFGS: 1108 17:36:29 0.053158 0.0293 BFGS: 1109 17:36:29 0.050520 0.0286 BFGS: 1110 17:36:29 0.047950 0.0280 BFGS: 1111 17:36:29 0.045448 0.0274 BFGS: 1112 17:36:29 0.043013 0.0267 BFGS: 1113 17:36:29 0.040647 0.0261 BFGS: 1114 17:36:29 0.038349 0.0254 BFGS: 1115 17:36:29 0.036118 0.0248 BFGS: 1116 17:36:29 0.033954 0.0241 BFGS: 1117 17:36:29 0.031859 0.0235 BFGS: 1118 17:36:29 0.029831 0.0228 BFGS: 1119 17:36:29 0.027870 0.0221 BFGS: 1120 17:36:29 0.025976 0.0214 BFGS: 1121 17:36:29 0.024150 0.0207 BFGS: 1122 17:36:29 0.022391 0.0200 BFGS: 1123 17:36:29 0.020699 0.0193 BFGS: 1124 17:36:29 0.019074 0.0186 BFGS: 1125 17:36:29 0.017516 0.0179 BFGS: 1126 17:36:29 0.016025 0.0172 BFGS: 1127 17:36:29 0.014601 0.0165 BFGS: 1128 17:36:29 0.013243 0.0157 BFGS: 1129 17:36:29 0.011952 0.0150 BFGS: 1130 17:36:29 0.010728 0.0143 BFGS: 1131 17:36:29 0.009570 0.0135 BFGS: 1132 17:36:29 0.008479 0.0128 BFGS: 1133 17:36:29 0.007454 0.0120 BFGS: 1134 17:36:29 0.006496 0.0113 BFGS: 1135 17:36:30 0.005603 0.0105 BFGS: 1136 17:36:30 0.004777 0.0097 BFGS: 1137 17:36:30 0.004017 0.0089 BFGS: 1138 17:36:30 0.003323 0.0082 BFGS: 1139 17:36:30 0.002695 0.0074 BFGS: 1140 17:36:30 0.002133 0.0066 BFGS: 1141 17:36:30 0.001637 0.0058 BFGS: 1142 17:36:30 0.001206 0.0050 BFGS: 1143 17:36:30 0.000842 0.0042 BFGS: 1144 17:36:30 0.000542 0.0034 BFGS: 1145 17:36:30 0.000309 0.0025 BFGS: 1146 17:36:30 0.000140 0.0017 BFGS: 1147 17:36:30 0.000038 0.0009 BFGS: 1148 17:36:30 0.000000 0.0001 BFGS: 1149 17:36:30 0.000000 0.0000 BFGS: 1150 17:36:30 0.000000 0.0000 Minimization converged after 1150 steps. Maximum force component: 1.7032391800637386e-13 eV/Angstrom Maximum stress component: 5.302896256018104e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.10550555 0.10550555 0.10550555] [0.39449445 0.89449445 0.60550555] [0.89449445 0.60550555 0.39449445] [0.60550555 0.39449445 0.89449445] [0.60550555 0.60550555 0.60550555] [0.89449445 0.39449445 0.10550555] [0.39449445 0.10550555 0.89449445] [0.10550555 0.89449445 0.39449445] [0.89449445 0.89449445 0.89449445] [0.60550555 0.10550555 0.39449445] [0.10550555 0.39449445 0.60550555] [0.39449445 0.60550555 0.10550555] [0.39449445 0.39449445 0.39449445] [0.10550555 0.60550555 0.89449445] [0.60550555 0.89449445 0.10550555] [0.89449445 0.10550555 0.60550555]] cellpar = Cell([[20.540643817070602, 2.519248067985579e-35, 0.0], [-1.5316905651258366e-35, 20.540643817070602, 0.0], [0.0, 0.0, 20.540643817070602]]) forces = [[-1.70323918e-13 -1.70323918e-13 -1.70323918e-13] [ 1.70323918e-13 1.70323918e-13 -1.70323918e-13] [ 1.70323918e-13 -1.70323918e-13 1.70323918e-13] [-1.70323918e-13 1.70323918e-13 1.70323918e-13] [-1.70323918e-13 -1.70323918e-13 -1.70323918e-13] [ 1.70323918e-13 1.70323918e-13 -1.70323918e-13] [ 1.70323918e-13 -1.70323918e-13 1.70323918e-13] [-1.70323918e-13 1.70323918e-13 1.70323918e-13] [ 1.70323918e-13 1.70323918e-13 1.70323918e-13] [-1.70323918e-13 -1.70323918e-13 1.70323918e-13] [-1.70323918e-13 1.70323918e-13 -1.70323918e-13] [ 1.70323918e-13 -1.70323918e-13 -1.70323918e-13] [ 1.70323918e-13 1.70323918e-13 1.70323918e-13] [-1.70323918e-13 -1.70323918e-13 1.70323918e-13] [-1.70323918e-13 1.70323918e-13 -1.70323918e-13] [ 1.70323918e-13 -1.70323918e-13 -1.70323918e-13]] stress = [-5.30289626e-15 -5.30289626e-15 -5.30289626e-15 0.00000000e+00 0.00000000e+00 7.60783582e-38] energy per atom = 8.326672684688674e-17 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0