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 15:13:23 -66.800883 4.640568 BFGS: 1 15:13:23 -67.755332 4.499200 BFGS: 2 15:13:23 -68.578147 4.349227 BFGS: 3 15:13:23 -69.362513 4.196780 BFGS: 4 15:13:23 -70.107428 4.044766 BFGS: 5 15:13:23 -70.812889 3.894357 BFGS: 6 15:13:23 -71.480766 3.746033 BFGS: 7 15:13:23 -72.113456 3.600008 BFGS: 8 15:13:23 -72.713278 3.456389 BFGS: 9 15:13:23 -73.282296 3.315231 BFGS: 10 15:13:23 -73.822304 3.176564 BFGS: 11 15:13:23 -74.334853 3.040400 BFGS: 12 15:13:23 -74.821290 2.906742 BFGS: 13 15:13:23 -75.282796 2.775584 BFGS: 14 15:13:23 -75.720413 2.646916 BFGS: 15 15:13:23 -76.135072 2.520721 BFGS: 16 15:13:23 -76.527611 2.396985 BFGS: 17 15:13:23 -76.898792 2.275688 BFGS: 18 15:13:23 -77.249316 2.156810 BFGS: 19 15:13:23 -77.579829 2.040330 BFGS: 20 15:13:23 -77.890936 1.926230 BFGS: 21 15:13:23 -78.183203 1.814489 BFGS: 22 15:13:23 -78.457167 1.705088 BFGS: 23 15:13:23 -78.713337 1.598007 BFGS: 24 15:13:23 -78.952202 1.493232 BFGS: 25 15:13:23 -79.174233 1.390745 BFGS: 26 15:13:23 -79.379883 1.290533 BFGS: 27 15:13:23 -79.569596 1.192586 BFGS: 28 15:13:23 -79.743808 1.096893 BFGS: 29 15:13:23 -79.902947 1.003449 BFGS: 30 15:13:23 -80.047438 0.912253 BFGS: 31 15:13:23 -80.177708 0.823306 BFGS: 32 15:13:23 -80.294192 0.736617 BFGS: 33 15:13:23 -80.397332 0.652202 BFGS: 34 15:13:23 -80.487591 0.570085 BFGS: 35 15:13:23 -80.565463 0.490303 BFGS: 36 15:13:23 -80.631484 0.412909 BFGS: 37 15:13:23 -80.686264 0.337984 BFGS: 38 15:13:23 -80.730520 0.265641 BFGS: 39 15:13:23 -80.765152 0.197929 BFGS: 40 15:13:23 -80.791373 0.218714 BFGS: 41 15:13:23 -80.810973 0.240534 BFGS: 42 15:13:23 -80.826779 0.262948 BFGS: 43 15:13:23 -98.368730 3.864530 BFGS: 44 15:13:23 -80.851685 0.286072 BFGS: 45 15:13:23 -80.876150 0.296842 BFGS: 46 15:13:23 -80.960906 0.319035 BFGS: 47 15:13:23 -100.195297 4.561572 BFGS: 48 15:13:23 -101.252493 4.102852 BFGS: 49 15:13:23 -102.137345 3.668790 BFGS: 50 15:13:23 -119.684067 2.132941 BFGS: 51 15:13:23 -119.948084 2.057574 BFGS: 52 15:13:23 -120.220501 1.954738 BFGS: 53 15:13:23 -120.494177 1.830462 BFGS: 54 15:13:23 -120.763442 1.944463 BFGS: 55 15:13:23 -121.024163 2.170178 BFGS: 56 15:13:23 -121.273667 2.396890 BFGS: 57 15:13:23 -121.510557 2.622101 BFGS: 58 15:13:23 -121.734499 2.843478 BFGS: 59 15:13:24 -121.946013 3.058772 BFGS: 60 15:13:24 -122.146294 3.265772 BFGS: 61 15:13:24 -122.337037 3.462277 BFGS: 62 15:13:24 -106.062731 1.570205 BFGS: 63 15:13:24 -106.260839 1.310276 BFGS: 64 15:13:24 -106.432047 1.019132 BFGS: 65 15:13:24 -106.565627 0.698556 BFGS: 66 15:13:24 -106.650425 0.347461 BFGS: 67 15:13:24 -106.673743 0.108327 BFGS: 68 15:13:24 -106.674002 0.116088 BFGS: 69 15:13:24 -106.674204 0.134019 BFGS: 70 15:13:24 -106.674250 0.137139 BFGS: 71 15:13:24 -106.674488 0.143851 BFGS: 72 15:13:24 -106.674884 0.141241 BFGS: 73 15:13:24 -106.675676 0.115052 BFGS: 74 15:13:24 -106.676505 0.061792 BFGS: 75 15:13:24 -106.676934 0.012623 BFGS: 76 15:13:24 -106.677007 0.001999 BFGS: 77 15:13:24 -106.677012 0.000660 BFGS: 78 15:13:24 -106.677012 0.000053 BFGS: 79 15:13:24 -106.677012 0.000001 BFGS: 80 15:13:24 -106.677012 0.000000 Minimization converged after 80 steps. Maximum force component: 5.02281957943022e-09 eV/Angstrom Maximum stress component: 1.24131531817765e-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([[5.547219046499358, 3.364478243654391e-32, -3.346139364362676e-33], [1.1318685005495292e-31, 5.547219046499358, 2.1545477562438027e-17], [2.816473416962538e-32, 2.1545477562437953e-17, 5.547219046499358]]) forces = [[-5.02281958e-09 -5.02281958e-09 -5.02281958e-09] [ 5.02281958e-09 5.02281958e-09 -5.02281958e-09] [ 5.02281958e-09 -5.02281958e-09 5.02281958e-09] [-5.02281958e-09 5.02281958e-09 5.02281958e-09] [-5.02281958e-09 -5.02281958e-09 5.02281958e-09] [ 5.02281958e-09 5.02281958e-09 5.02281958e-09] [-5.02281958e-09 5.02281958e-09 -5.02281958e-09] [ 5.02281958e-09 -5.02281958e-09 -5.02281958e-09] [-5.46998030e-31 2.34878744e-09 2.34878744e-09] [-4.55831692e-32 -2.34878744e-09 2.34878744e-09] [-9.11663383e-32 2.34878744e-09 -2.34878744e-09] [-2.73499015e-31 -2.34878744e-09 -2.34878744e-09] [ 2.34878744e-09 9.12260983e-27 2.34878744e-09] [ 2.34878744e-09 -9.12281495e-27 -2.34878744e-09] [-2.34878744e-09 9.12281495e-27 2.34878744e-09] [-2.34878744e-09 -9.12327078e-27 -2.34878744e-09] [ 2.34878744e-09 2.34878744e-09 9.12263262e-27] [-2.34878744e-09 2.34878744e-09 9.12263262e-27] [ 2.34878744e-09 -2.34878744e-09 -9.12263262e-27] [-2.34878744e-09 -2.34878744e-09 -9.12327078e-27]] stress = [-1.24131532e-09 -1.24131532e-09 -1.24131532e-09 -1.45545453e-25 6.40899321e-33 4.14899634e-49] energy per atom = -5.3338505811776376 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0