element(s): ['C', 'Si'] AFLOW prototype label: AB_hR18_160_9a_9a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16', 'x17', 'x18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946001', '22.089018', '0.17601955', '0.32398992', '0.39810486', '0.47216688', '0.54633246', '0.62037419', '0.76856867', '0.91679384', '0.027799468', '0.88895532', '0.74070811', '0.5926269', '0.51853518', '0.44441089', '0.37031733', '0.29622678', '0.14813217', '0.99993749'] model name: Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17601955] [0. 0. 0.32398992] [0. 0. 0.39810486] [0. 0. 0.47216688] [0. 0. 0.54633246] [0. 0. 0.62037419] [0. 0. 0.76856867] [0. 0. 0.91679384] [0. 0. 0.02779947] [0. 0. 0.88895532] [0. 0. 0.74070811] [0. 0. 0.5926269 ] [0. 0. 0.51853518] [0. 0. 0.44441089] [0. 0. 0.37031733] [0. 0. 0.29622678] [0. 0. 0.14813217] [0. 0. 0.99993749]] spacegroup = 160 cell = [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 68.3567]] ========================================= Step Time Energy fmax BFGS: 0 13:18:50 -332.282563 0.606377 BFGS: 1 13:18:51 -332.302115 0.583541 BFGS: 2 13:18:51 -332.350520 0.519081 BFGS: 3 13:18:51 -332.397808 0.483730 BFGS: 4 13:18:52 -332.447367 0.520687 BFGS: 5 13:18:52 -332.499289 0.553685 BFGS: 6 13:18:52 -332.551990 0.554013 BFGS: 7 13:18:53 -332.603964 0.532798 BFGS: 8 13:18:53 -332.653920 0.496834 BFGS: 9 13:18:53 -332.700779 0.450627 BFGS: 10 13:18:53 -332.743673 0.397285 BFGS: 11 13:18:53 -332.781914 0.348219 BFGS: 12 13:18:53 -332.814963 0.304728 BFGS: 13 13:18:53 -332.842394 0.256124 BFGS: 14 13:18:53 -332.863861 0.202575 BFGS: 15 13:18:54 -332.879067 0.143773 BFGS: 16 13:18:54 -332.887745 0.078378 BFGS: 17 13:18:54 -332.889937 0.041890 BFGS: 18 13:18:54 -332.890416 0.036490 BFGS: 19 13:18:54 -332.891417 0.023651 BFGS: 20 13:18:54 -332.891533 0.015348 BFGS: 21 13:18:54 -332.891597 0.012145 BFGS: 22 13:18:55 -332.891668 0.015178 BFGS: 23 13:18:55 -332.891768 0.016772 BFGS: 24 13:18:55 -332.891848 0.012081 BFGS: 25 13:18:55 -332.891896 0.007595 BFGS: 26 13:18:55 -332.891916 0.004484 BFGS: 27 13:18:55 -332.891923 0.005010 BFGS: 28 13:18:56 -332.891926 0.005430 BFGS: 29 13:18:56 -332.891928 0.005587 BFGS: 30 13:18:57 -332.891930 0.005509 BFGS: 31 13:18:57 -332.891935 0.004962 BFGS: 32 13:18:57 -332.891943 0.006446 BFGS: 33 13:18:58 -332.891954 0.006764 BFGS: 34 13:18:58 -332.891962 0.004319 BFGS: 35 13:18:58 -332.891965 0.001539 BFGS: 36 13:18:59 -332.891966 0.000222 BFGS: 37 13:19:00 -332.891966 0.000143 BFGS: 38 13:19:00 -332.891966 0.000058 BFGS: 39 13:19:01 -332.891966 0.000023 BFGS: 40 13:19:01 -332.891966 0.000020 BFGS: 41 13:19:01 -332.891966 0.000014 BFGS: 42 13:19:01 -332.891966 0.000005 BFGS: 43 13:19:02 -332.891966 0.000003 BFGS: 44 13:19:02 -332.891966 0.000002 BFGS: 45 13:19:02 -332.891966 0.000002 BFGS: 46 13:19:02 -332.891966 0.000002 BFGS: 47 13:19:02 -332.891966 0.000002 BFGS: 48 13:19:02 -332.891966 0.000001 BFGS: 49 13:19:02 -332.891966 0.000001 BFGS: 50 13:19:03 -332.891966 0.000000 BFGS: 51 13:19:03 -332.891966 0.000000 BFGS: 52 13:19:03 -332.891966 0.000000 BFGS: 53 13:19:03 -332.891966 0.000000 BFGS: 54 13:19:03 -332.891966 0.000000 BFGS: 55 13:19:03 -332.891966 0.000000 BFGS: 56 13:19:03 -332.891966 0.000000 BFGS: 57 13:19:03 -332.891966 0.000000 BFGS: 58 13:19:03 -332.891966 0.000000 BFGS: 59 13:19:04 -332.891966 0.000000 Minimization converged after 59 steps. Maximum force component: 9.289660554689941e-09 eV/Angstrom Maximum stress component: 6.132816487913852e-11 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 1.75925926e-01] [6.66666667e-01 3.33333333e-01 5.09259260e-01] [3.33333333e-01 6.66666667e-01 8.42592593e-01] [2.73517788e-31 1.19248940e-30 3.24074075e-01] [6.66666667e-01 3.33333333e-01 6.57407408e-01] [3.33333333e-01 6.66666667e-01 9.90740741e-01] [0.00000000e+00 8.94367047e-31 3.98148149e-01] [6.66666667e-01 3.33333333e-01 7.31481482e-01] [3.33333333e-01 6.66666667e-01 6.48148153e-02] [0.00000000e+00 2.38497879e-30 4.72222223e-01] [6.66666667e-01 3.33333333e-01 8.05555556e-01] [3.33333333e-01 6.66666667e-01 1.38888889e-01] [0.00000000e+00 5.96244698e-31 5.46296297e-01] [6.66666667e-01 3.33333333e-01 8.79629630e-01] [3.33333333e-01 6.66666667e-01 2.12962963e-01] [0.00000000e+00 4.17371289e-30 6.20370371e-01] [6.66666667e-01 3.33333333e-01 9.53703704e-01] [3.33333333e-01 6.66666667e-01 2.87037037e-01] [1.00000000e+00 6.55869168e-30 7.68518519e-01] [6.66666667e-01 3.33333333e-01 1.01851852e-01] [3.33333333e-01 6.66666667e-01 4.35185186e-01] [1.00000000e+00 3.57746819e-30 9.16666667e-01] [6.66666667e-01 3.33333333e-01 2.50000000e-01] [3.33333333e-01 6.66666667e-01 5.83333334e-01] [4.03408637e-33 0.00000000e+00 2.77777782e-02] [6.66666667e-01 3.33333333e-01 3.61111112e-01] [3.33333333e-01 6.66666667e-01 6.94444445e-01] [1.00000000e+00 5.96244698e-31 8.88888889e-01] [6.66666667e-01 3.33333333e-01 2.22222223e-01] [3.33333333e-01 6.66666667e-01 5.55555556e-01] [1.00000000e+00 2.98122349e-30 7.40740741e-01] [6.66666667e-01 3.33333333e-01 7.40740745e-02] [3.33333333e-01 6.66666667e-01 4.07407408e-01] [0.00000000e+00 0.00000000e+00 5.92592593e-01] [6.66666667e-01 3.33333333e-01 9.25925926e-01] [3.33333333e-01 6.66666667e-01 2.59259260e-01] [0.00000000e+00 5.96244698e-31 5.18518519e-01] [6.66666667e-01 3.33333333e-01 8.51851852e-01] [3.33333333e-01 6.66666667e-01 1.85185186e-01] [0.00000000e+00 1.78873409e-30 4.44444445e-01] [6.66666667e-01 3.33333333e-01 7.77777778e-01] [3.33333333e-01 6.66666667e-01 1.11111112e-01] [0.00000000e+00 1.78873409e-30 3.70370371e-01] [6.66666667e-01 3.33333333e-01 7.03703704e-01] [3.33333333e-01 6.66666667e-01 3.70370375e-02] [0.00000000e+00 0.00000000e+00 2.96296297e-01] [6.66666667e-01 3.33333333e-01 6.29629630e-01] [3.33333333e-01 6.66666667e-01 9.62962963e-01] [2.99556160e-32 4.47183523e-31 1.48148149e-01] [6.66666667e-01 3.33333333e-01 4.81481482e-01] [3.33333333e-01 6.66666667e-01 8.14814815e-01] [1.00000000e+00 5.96244698e-30 4.38705960e-10] [6.66666667e-01 3.33333333e-01 3.33333334e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[3.055450606172741, 3.2647981913959222e-18, -1.5075003971450525e-16], [-1.5277253030863704, 2.646097844954157, -3.88185117068767e-16], [-3.3266024081120066e-15, -1.1813356365565417e-14, 67.35865427292353]]) forces = [[ 2.49574677e-25 8.86285936e-25 -5.05351960e-09] [ 2.49575749e-25 8.86285936e-25 -5.05351960e-09] [ 2.49575749e-25 8.86285936e-25 -5.05351960e-09] [-3.72143920e-25 -1.32154447e-24 7.53532837e-09] [-3.72143920e-25 -1.32154447e-24 7.53532837e-09] [-3.72143920e-25 -1.32154447e-24 7.53532837e-09] [ 2.71399573e-25 9.63788117e-25 -5.49542980e-09] [ 2.71399439e-25 9.63788349e-25 -5.49542980e-09] [ 2.71399372e-25 9.63788349e-25 -5.49542980e-09] [-6.42634213e-26 -2.28210830e-25 1.30123683e-09] [-6.42634548e-26 -2.28210830e-25 1.30123683e-09] [-6.42634213e-26 -2.28210830e-25 1.30123683e-09] [-1.73876177e-25 -6.17460473e-25 3.52070722e-09] [-1.73876177e-25 -6.17460473e-25 3.52070722e-09] [-1.73876177e-25 -6.17460473e-25 3.52070722e-09] [ 4.58783025e-25 1.62922006e-24 -9.28966055e-09] [ 4.58783025e-25 1.62922006e-24 -9.28966055e-09] [ 4.58783025e-25 1.62922006e-24 -9.28966055e-09] [-2.14145990e-25 -7.60465737e-25 4.33610987e-09] [-2.14145990e-25 -7.60465737e-25 4.33610987e-09] [-2.14145990e-25 -7.60465737e-25 4.33610987e-09] [-2.22610843e-25 -7.90530666e-25 4.50753200e-09] [-2.22610843e-25 -7.90530666e-25 4.50753200e-09] [-2.22610843e-25 -7.90530666e-25 4.50753200e-09] [-4.75442447e-26 -1.68835697e-25 9.62688013e-10] [-4.75442447e-26 -1.68835697e-25 9.62688013e-10] [-4.75445125e-26 -1.68835697e-25 9.62688013e-10] [-3.29541403e-25 -1.17026009e-24 6.67271369e-09] [-3.29541403e-25 -1.17026009e-24 6.67271369e-09] [-3.29541403e-25 -1.17026009e-24 6.67271369e-09] [ 6.35750159e-26 2.25766656e-25 -1.28730038e-09] [ 6.35749489e-26 2.25766656e-25 -1.28730038e-09] [ 6.35754176e-26 2.25766656e-25 -1.28730038e-09] [ 2.20367855e-25 7.82565418e-25 -4.46211490e-09] [ 2.20367855e-25 7.82565418e-25 -4.46211490e-09] [ 2.20367855e-25 7.82565418e-25 -4.46211490e-09] [ 1.69482412e-25 6.01857435e-25 -3.43174015e-09] [ 1.69482412e-25 6.01857435e-25 -3.43174015e-09] [ 1.69482412e-25 6.01857435e-25 -3.43174015e-09] [-1.78656630e-25 -6.34442036e-25 3.61752855e-09] [-1.78656764e-25 -6.34441920e-25 3.61752855e-09] [-1.78656764e-25 -6.34441920e-25 3.61752855e-09] [ 2.48809805e-25 8.83565472e-25 -5.03801042e-09] [ 2.48809805e-25 8.83565472e-25 -5.03801042e-09] [ 2.48809805e-25 8.83565472e-25 -5.03801042e-09] [ 1.41386322e-25 5.02087958e-25 -2.86285863e-09] [ 1.41386054e-25 5.02087958e-25 -2.86285863e-09] [ 1.41386322e-25 5.02087958e-25 -2.86285863e-09] [ 1.27439732e-25 4.52561136e-25 -2.58046132e-09] [ 1.27439732e-25 4.52561136e-25 -2.58046132e-09] [ 1.27439732e-25 4.52561136e-25 -2.58046132e-09] [-3.48038365e-25 -1.23594609e-24 7.04724913e-09] [-3.48038365e-25 -1.23594609e-24 7.04724913e-09] [-3.48038365e-25 -1.23594609e-24 7.04724913e-09]] stress = [ 2.92550425e-11 2.92550425e-11 -6.13281649e-11 -5.69757650e-25 9.75546000e-25 1.07801346e-26] energy per atom = -6.16466603024923 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0