element(s): ['C'] AFLOW prototype label: A_cP20_221_gj Parameter names: ['a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.215', '0.26228631', '0.15146094'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.26228631 0.26228631 0.26228631] [0.5 0.15146094 0.15146094]] spacegroup = 221 cell = [[5.215, 0, 0], [0, 5.215, 0], [0, 0, 5.215]] ========================================= Step Time Energy fmax BFGS: 0 17:35:08 -66.800883 4.640568 BFGS: 1 17:35:08 -67.755332 4.499200 BFGS: 2 17:35:08 -68.578147 4.349227 BFGS: 3 17:35:08 -69.362513 4.196780 BFGS: 4 17:35:08 -70.107428 4.044766 BFGS: 5 17:35:09 -70.812889 3.894357 BFGS: 6 17:35:09 -71.480766 3.746033 BFGS: 7 17:35:09 -72.113456 3.600008 BFGS: 8 17:35:09 -72.713278 3.456389 BFGS: 9 17:35:10 -73.282296 3.315231 BFGS: 10 17:35:10 -73.822304 3.176564 BFGS: 11 17:35:10 -74.334853 3.040400 BFGS: 12 17:35:10 -74.821290 2.906742 BFGS: 13 17:35:11 -75.282796 2.775584 BFGS: 14 17:35:11 -75.720413 2.646916 BFGS: 15 17:35:11 -76.135072 2.520721 BFGS: 16 17:35:11 -76.527611 2.396985 BFGS: 17 17:35:11 -76.898792 2.275688 BFGS: 18 17:35:11 -77.249316 2.156810 BFGS: 19 17:35:11 -77.579829 2.040330 BFGS: 20 17:35:11 -77.890936 1.926230 BFGS: 21 17:35:11 -78.183203 1.814489 BFGS: 22 17:35:11 -78.457167 1.705088 BFGS: 23 17:35:12 -78.713337 1.598007 BFGS: 24 17:35:12 -78.952202 1.493232 BFGS: 25 17:35:12 -79.174233 1.390745 BFGS: 26 17:35:12 -79.379883 1.290533 BFGS: 27 17:35:12 -79.569596 1.192586 BFGS: 28 17:35:12 -79.743808 1.096893 BFGS: 29 17:35:12 -79.902947 1.003449 BFGS: 30 17:35:12 -80.047438 0.912253 BFGS: 31 17:35:12 -80.177708 0.823306 BFGS: 32 17:35:12 -80.294192 0.736617 BFGS: 33 17:35:12 -80.397332 0.652202 BFGS: 34 17:35:12 -80.487591 0.570085 BFGS: 35 17:35:12 -80.565463 0.490303 BFGS: 36 17:35:12 -80.631484 0.412909 BFGS: 37 17:35:12 -80.686264 0.337984 BFGS: 38 17:35:12 -80.730520 0.265641 BFGS: 39 17:35:12 -80.765152 0.197929 BFGS: 40 17:35:12 -80.791373 0.218714 BFGS: 41 17:35:12 -80.810973 0.240534 BFGS: 42 17:35:12 -80.826779 0.262948 BFGS: 43 17:35:12 -98.368730 3.864530 BFGS: 44 17:35:12 -80.851685 0.286072 BFGS: 45 17:35:12 -80.876150 0.296842 BFGS: 46 17:35:12 -80.960906 0.319035 BFGS: 47 17:35:12 -100.195297 4.561572 BFGS: 48 17:35:12 -101.252493 4.102852 BFGS: 49 17:35:12 -102.137345 3.668790 BFGS: 50 17:35:12 -119.684067 2.132941 BFGS: 51 17:35:12 -119.948084 2.057574 BFGS: 52 17:35:12 -120.220501 1.954738 BFGS: 53 17:35:13 -120.494177 1.830462 BFGS: 54 17:35:13 -120.763442 1.944463 BFGS: 55 17:35:13 -121.024163 2.170178 BFGS: 56 17:35:13 -121.273667 2.396890 BFGS: 57 17:35:13 -121.510557 2.622101 BFGS: 58 17:35:13 -121.734499 2.843478 BFGS: 59 17:35:13 -121.946013 3.058772 BFGS: 60 17:35:13 -122.146294 3.265772 BFGS: 61 17:35:13 -122.337037 3.462277 BFGS: 62 17:35:13 -106.062731 1.570205 BFGS: 63 17:35:13 -106.260839 1.310276 BFGS: 64 17:35:13 -106.432047 1.019132 BFGS: 65 17:35:13 -106.565627 0.698556 BFGS: 66 17:35:13 -106.650425 0.347461 BFGS: 67 17:35:14 -106.673743 0.108327 BFGS: 68 17:35:14 -106.674002 0.116088 BFGS: 69 17:35:14 -106.674204 0.134019 BFGS: 70 17:35:14 -106.674250 0.137139 BFGS: 71 17:35:14 -106.674488 0.143851 BFGS: 72 17:35:14 -106.674884 0.141241 BFGS: 73 17:35:14 -106.675676 0.115052 BFGS: 74 17:35:14 -106.676505 0.061792 BFGS: 75 17:35:15 -106.676934 0.012623 BFGS: 76 17:35:15 -106.677007 0.001999 BFGS: 77 17:35:15 -106.677012 0.000660 BFGS: 78 17:35:15 -106.677012 0.000053 BFGS: 79 17:35:15 -106.677012 0.000001 BFGS: 80 17:35:15 -106.677012 0.000000 Minimization converged after 80 steps. Maximum force component: 5.022814116316173e-09 eV/Angstrom Maximum stress component: 1.2413150077173677e-09 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', 'C', 'C', 'C', 'C'] basis = [[0.25860258 0.25860258 0.25860258] [0.74139742 0.74139742 0.25860258] [0.74139742 0.25860258 0.74139742] [0.25860258 0.74139742 0.74139742] [0.25860258 0.25860258 0.74139742] [0.74139742 0.74139742 0.74139742] [0.25860258 0.74139742 0.25860258] [0.74139742 0.25860258 0.25860258] [0.5 0.15804757 0.15804757] [0.5 0.84195243 0.15804757] [0.5 0.15804757 0.84195243] [0.5 0.84195243 0.84195243] [0.15804757 0.5 0.15804757] [0.15804757 0.5 0.84195243] [0.84195243 0.5 0.15804757] [0.84195243 0.5 0.84195243] [0.15804757 0.15804757 0.5 ] [0.84195243 0.15804757 0.5 ] [0.15804757 0.84195243 0.5 ] [0.84195243 0.84195243 0.5 ]] cellpar = Cell([[5.547219046499357, -1.66141731959611e-32, 4.075089456725333e-32], [-3.5516947115269626e-32, 5.547219046499357, 7.901114360626511e-18], [-1.0344677119037048e-31, 7.901114360626578e-18, 5.547219046499357]]) forces = [[-5.02281412e-09 -5.02281412e-09 -5.02281412e-09] [ 5.02281412e-09 5.02281412e-09 -5.02281412e-09] [ 5.02281412e-09 -5.02281412e-09 5.02281412e-09] [-5.02281412e-09 5.02281412e-09 5.02281412e-09] [-5.02281412e-09 -5.02281412e-09 5.02281412e-09] [ 5.02281412e-09 5.02281412e-09 5.02281412e-09] [-5.02281412e-09 5.02281412e-09 -5.02281412e-09] [ 5.02281412e-09 -5.02281412e-09 -5.02281412e-09] [-4.10248522e-31 2.34880337e-09 2.34880337e-09] [-1.65238988e-31 -2.34880337e-09 2.34880337e-09] [-9.11663383e-32 2.34880337e-09 -2.34880337e-09] [-3.41873768e-32 -2.34880337e-09 -2.34880337e-09] [ 2.34880337e-09 3.34526176e-27 2.34880337e-09] [ 2.34880337e-09 -3.34553526e-27 -2.34880337e-09] [-2.34880337e-09 3.34548967e-27 2.34880337e-09] [-2.34880337e-09 -3.34542130e-27 -2.34880337e-09] [ 2.34880337e-09 2.34880337e-09 3.34524324e-27] [-2.34880337e-09 2.34880337e-09 3.34522614e-27] [ 2.34880337e-09 -2.34880337e-09 -3.34548967e-27] [-2.34880337e-09 -2.34880337e-09 -3.34548967e-27]] stress = [-1.24131501e-09 -1.24131501e-09 -1.24131501e-09 -9.72383423e-27 -5.34082767e-34 6.99979998e-51] energy per atom = -5.33385058117764 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0