element(s): ['C', 'Si'] AFLOW prototype label: AB_hR16_160_8a_8a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0954993', '19.618736', '0.96872441', '0.84370239', '0.71888931', '0.55210798', '0.46882949', '0.34389457', '0.26040292', '0.093870175', '9.3737699e-05', '0.87501304', '0.75013702', '0.58335042', '0.50003876', '0.37516302', '0.29167551', '0.12510724'] 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.6872441e-01] [0.0000000e+00 0.0000000e+00 8.4370239e-01] [0.0000000e+00 0.0000000e+00 7.1888931e-01] [0.0000000e+00 0.0000000e+00 5.5210798e-01] [0.0000000e+00 0.0000000e+00 4.6882949e-01] [0.0000000e+00 0.0000000e+00 3.4389457e-01] [0.0000000e+00 0.0000000e+00 2.6040292e-01] [0.0000000e+00 0.0000000e+00 9.3870175e-02] [0.0000000e+00 0.0000000e+00 9.3737699e-05] [0.0000000e+00 0.0000000e+00 8.7501304e-01] [0.0000000e+00 0.0000000e+00 7.5013702e-01] [0.0000000e+00 0.0000000e+00 5.8335042e-01] [0.0000000e+00 0.0000000e+00 5.0003876e-01] [0.0000000e+00 0.0000000e+00 3.7516302e-01] [0.0000000e+00 0.0000000e+00 2.9167551e-01] [0.0000000e+00 0.0000000e+00 1.2510724e-01]] spacegroup = 160 cell = [[3.0955, 0, 0], [-1.54775, 2.6807816374147, 0], [0, 0, 60.7298]] ========================================= Step Time Energy fmax BFGS: 0 16:01:09 -295.366695 0.5803 BFGS: 1 16:01:09 -295.381410 0.5645 BFGS: 2 16:01:09 -295.449115 0.5017 BFGS: 3 16:01:09 -295.504463 0.4712 BFGS: 4 16:01:09 -295.556436 0.5239 BFGS: 5 16:01:10 -295.606870 0.5823 BFGS: 6 16:01:10 -295.655754 0.6044 BFGS: 7 16:01:10 -295.702503 0.5985 BFGS: 8 16:01:10 -295.746326 0.5703 BFGS: 9 16:01:10 -295.786364 0.5236 BFGS: 10 16:01:10 -295.821756 0.4613 BFGS: 11 16:01:10 -295.851664 0.3852 BFGS: 12 16:01:10 -295.875276 0.2961 BFGS: 13 16:01:10 -295.891780 0.1976 BFGS: 14 16:01:10 -295.900272 0.0811 BFGS: 15 16:01:10 -295.901448 0.0385 BFGS: 16 16:01:10 -295.901992 0.0393 BFGS: 17 16:01:11 -295.902772 0.0317 BFGS: 18 16:01:11 -295.903102 0.0311 BFGS: 19 16:01:11 -295.903415 0.0271 BFGS: 20 16:01:11 -295.903666 0.0186 BFGS: 21 16:01:11 -295.903833 0.0151 BFGS: 22 16:01:11 -295.903902 0.0122 BFGS: 23 16:01:11 -295.903933 0.0058 BFGS: 24 16:01:11 -295.903949 0.0035 BFGS: 25 16:01:11 -295.903954 0.0033 BFGS: 26 16:01:12 -295.903955 0.0036 BFGS: 27 16:01:12 -295.903955 0.0037 BFGS: 28 16:01:12 -295.903957 0.0037 BFGS: 29 16:01:12 -295.903959 0.0033 BFGS: 30 16:01:12 -295.903964 0.0031 BFGS: 31 16:01:12 -295.903968 0.0026 BFGS: 32 16:01:12 -295.903969 0.0011 BFGS: 33 16:01:12 -295.903969 0.0002 BFGS: 34 16:01:12 -295.903969 0.0001 BFGS: 35 16:01:12 -295.903969 0.0001 BFGS: 36 16:01:12 -295.903969 0.0000 BFGS: 37 16:01:12 -295.903969 0.0000 BFGS: 38 16:01:12 -295.903969 0.0000 BFGS: 39 16:01:12 -295.903969 0.0000 BFGS: 40 16:01:12 -295.903969 0.0000 BFGS: 41 16:01:13 -295.903969 0.0000 BFGS: 42 16:01:13 -295.903969 0.0000 BFGS: 43 16:01:13 -295.903969 0.0000 BFGS: 44 16:01:13 -295.903969 0.0000 BFGS: 45 16:01:13 -295.903969 0.0000 BFGS: 46 16:01:13 -295.903969 0.0000 BFGS: 47 16:01:13 -295.903969 0.0000 BFGS: 48 16:01:13 -295.903969 0.0000 BFGS: 49 16:01:13 -295.903969 0.0000 Minimization converged after 49 steps. Maximum force component: 6.827673324864374e-09 eV/Angstrom Maximum stress component: 3.0915164391139294e-10 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', '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 = [[9.48190337e-19 0.00000000e+00 9.68812500e-01] [6.66666667e-01 3.33333333e-01 3.02145833e-01] [3.33333333e-01 6.66666667e-01 6.35479166e-01] [4.73851600e-18 0.00000000e+00 8.43812500e-01] [6.66666667e-01 3.33333333e-01 1.77145833e-01] [3.33333333e-01 6.66666667e-01 5.10479166e-01] [8.52250716e-18 0.00000000e+00 7.18812500e-01] [6.66666667e-01 3.33333333e-01 5.21458329e-02] [3.33333333e-01 6.66666667e-01 3.85479166e-01] [8.53102790e-17 0.00000000e+00 5.52145833e-01] [6.66666667e-01 3.33333333e-01 8.85479166e-01] [3.33333333e-01 6.66666667e-01 2.18812500e-01] [8.78350551e-17 0.00000000e+00 4.68812500e-01] [6.66666667e-01 3.33333333e-01 8.02145833e-01] [3.33333333e-01 6.66666667e-01 1.35479166e-01] [9.16227401e-17 0.00000000e+00 3.43812500e-01] [6.66666667e-01 3.33333333e-01 6.77145833e-01] [3.33333333e-01 6.66666667e-01 1.04791662e-02] [9.41539785e-17 1.00000000e+00 2.60479166e-01] [6.66666667e-01 3.33333333e-01 5.93812500e-01] [3.33333333e-01 6.66666667e-01 9.27145833e-01] [9.92027958e-17 1.00000000e+00 9.38124995e-02] [6.66666667e-01 3.33333333e-01 4.27145833e-01] [3.33333333e-01 6.66666667e-01 7.60479166e-01] [1.02045841e-16 1.00000000e+00 6.24995485e-05] [6.66666667e-01 3.33333333e-01 3.33395833e-01] [3.33333333e-01 6.66666667e-01 6.66729166e-01] [3.78926274e-18 0.00000000e+00 8.75062500e-01] [6.66666667e-01 3.33333333e-01 2.08395833e-01] [3.33333333e-01 6.66666667e-01 5.41729166e-01] [7.57516207e-18 0.00000000e+00 7.50062500e-01] [6.66666667e-01 3.33333333e-01 8.33958329e-02] [3.33333333e-01 6.66666667e-01 4.16729166e-01] [8.43630937e-17 0.00000000e+00 5.83395833e-01] [6.66666667e-01 3.33333333e-01 9.16729166e-01] [3.33333333e-01 6.66666667e-01 2.50062500e-01] [8.68888754e-17 0.00000000e+00 5.00062500e-01] [6.66666667e-01 3.33333333e-01 8.33395833e-01] [3.33333333e-01 6.66666667e-01 1.66729166e-01] [9.06747662e-17 0.00000000e+00 3.75062500e-01] [6.66666667e-01 3.33333333e-01 7.08395833e-01] [3.33333333e-01 6.66666667e-01 4.17291662e-02] [9.32058791e-17 1.00000000e+00 2.91729166e-01] [6.66666667e-01 3.33333333e-01 6.25062500e-01] [3.33333333e-01 6.66666667e-01 9.58395833e-01] [9.82557734e-17 1.00000000e+00 1.25062500e-01] [6.66666667e-01 3.33333333e-01 4.58395833e-01] [3.33333333e-01 6.66666667e-01 7.91729166e-01]] cellpar = Cell([[3.055450606323237, 1.1512782713159038e-17, 3.6229462193667213e-17], [-1.5277253031616183, 2.6460978450844905, 6.985844065952776e-16], [9.31109493814836e-16, 1.601738942357054e-14, 59.87435934944587]]) forces = [[-8.54119074e-26 -1.46929635e-24 -5.49235430e-09] [-8.54119074e-26 -1.46929635e-24 -5.49235430e-09] [-8.54119074e-26 -1.46929635e-24 -5.49235430e-09] [ 2.21379675e-26 3.80827872e-25 1.42356687e-09] [ 2.21379675e-26 3.80827872e-25 1.42356687e-09] [ 2.21382354e-26 3.80827640e-25 1.42356687e-09] [-1.06177528e-25 -1.82651645e-24 -6.82767332e-09] [-1.06177528e-25 -1.82651645e-24 -6.82767332e-09] [-1.06177528e-25 -1.82651645e-24 -6.82767332e-09] [-1.42082415e-26 -2.44416943e-25 -9.13651252e-10] [-1.42082415e-26 -2.44416943e-25 -9.13651252e-10] [-1.42082415e-26 -2.44416943e-25 -9.13651252e-10] [-4.63556963e-26 -7.97442929e-25 -2.98090580e-09] [-4.63551606e-26 -7.97442929e-25 -2.98090580e-09] [-4.63554787e-26 -7.97443161e-25 -2.98090580e-09] [ 4.15061490e-26 7.14008564e-25 2.66902453e-09] [ 4.15061490e-26 7.14008564e-25 2.66902453e-09] [ 4.15061490e-26 7.14008564e-25 2.66902453e-09] [-4.78510722e-26 -8.23156958e-25 -3.07703048e-09] [-4.78510722e-26 -8.23156958e-25 -3.07703048e-09] [-4.78510722e-26 -8.23156958e-25 -3.07703048e-09] [ 7.25481235e-26 1.24800741e-24 4.66515748e-09] [ 7.25481235e-26 1.24800741e-24 4.66515748e-09] [ 7.25481570e-26 1.24800741e-24 4.66515748e-09] [ 5.14758498e-26 8.85512110e-25 3.31011933e-09] [ 5.14758498e-26 8.85512110e-25 3.31011933e-09] [ 5.14758498e-26 8.85512110e-25 3.31011933e-09] [ 6.84830888e-26 1.17807874e-24 4.40375820e-09] [ 6.84830888e-26 1.17807874e-24 4.40375820e-09] [ 6.84830888e-26 1.17807874e-24 4.40375820e-09] [ 2.84365506e-26 4.89183652e-25 1.82860909e-09] [ 2.84368017e-26 4.89183420e-25 1.82860909e-09] [ 2.84368017e-26 4.89183420e-25 1.82860909e-09] [-1.90671617e-26 -3.28002406e-25 -1.22610079e-09] [-1.90671617e-26 -3.28002406e-25 -1.22610079e-09] [-1.90671617e-26 -3.28002406e-25 -1.22610079e-09] [ 4.92523049e-26 8.47256791e-25 3.16711857e-09] [ 4.92520371e-26 8.47257023e-25 3.16711857e-09] [ 4.92520371e-26 8.47257023e-25 3.16711857e-09] [-3.35133113e-26 -5.76516798e-25 -2.15506779e-09] [-3.35135791e-26 -5.76516566e-25 -2.15506779e-09] [-3.35135791e-26 -5.76516566e-25 -2.15506779e-09] [-4.84972374e-27 -8.34272599e-26 -3.11858169e-10] [-4.84972374e-27 -8.34272599e-26 -3.11858169e-10] [-4.84972374e-27 -8.34272599e-26 -3.11858169e-10] [ 2.35937996e-26 4.05901223e-25 1.51728971e-09] [ 2.35938498e-26 4.05901223e-25 1.51728971e-09] [ 2.35943855e-26 4.05901223e-25 1.51728971e-09]] stress = [ 2.10450034e-10 2.10450034e-10 -3.09151644e-10 7.11535895e-25 -1.18450410e-24 6.71728544e-26] energy per atom = -6.1646660302492196 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0