element(s): ['C', 'Si'] AFLOW prototype label: AB_hP32_186_3a5b_3a5b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '13.086549', '0.17181941', '0.29680615', '0.42188013', '0.12494433', '0.24997167', '0.3750065', '0.54697954', '0.10937979', '0.73447861', '0.35947992', '0.98431959', '0.49998096', '0.062505179', '0.68748233', '0.31248069', '0.93744522'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== 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. 0. 0.17181941] [0. 0. 0.29680615] [0. 0. 0.42188013] [0.33333333 0.66666667 0.04697954] [0.33333333 0.66666667 0.60937979] [0.33333333 0.66666667 0.23447861] [0.33333333 0.66666667 0.85947992] [0.33333333 0.66666667 0.48431959] [0. 0. 0.12494433] [0. 0. 0.24997167] [0. 0. 0.3750065 ] [0.33333333 0.66666667 0.99998096] [0.33333333 0.66666667 0.56250518] [0.33333333 0.66666667 0.18748233] [0.33333333 0.66666667 0.81248069] [0.33333333 0.66666667 0.43744522]] spacegroup = 186 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 40.4924]] ========================================= Step Time Energy fmax BFGS: 0 12:40:11 -198.168976 0.723322 BFGS: 1 12:40:11 -198.191367 0.691779 BFGS: 2 12:40:11 -198.272945 0.611376 BFGS: 3 12:40:11 -198.341040 0.564029 BFGS: 4 12:40:11 -198.405090 0.657511 BFGS: 5 12:40:11 -198.466253 0.704206 BFGS: 6 12:40:12 -198.523749 0.699254 BFGS: 7 12:40:12 -198.576241 0.654311 BFGS: 8 12:40:12 -198.622258 0.577116 BFGS: 9 12:40:12 -198.660340 0.472612 BFGS: 10 12:40:12 -198.689069 0.343281 BFGS: 11 12:40:12 -198.706982 0.188171 BFGS: 12 12:40:12 -198.712381 0.044629 BFGS: 13 12:40:12 -198.712628 0.027571 BFGS: 14 12:40:12 -198.712842 0.010938 BFGS: 15 12:40:13 -198.712851 0.010783 BFGS: 16 12:40:13 -198.712876 0.008808 BFGS: 17 12:40:13 -198.712880 0.008331 BFGS: 18 12:40:13 -198.712889 0.007419 BFGS: 19 12:40:13 -198.712898 0.006865 BFGS: 20 12:40:13 -198.712915 0.010302 BFGS: 21 12:40:13 -198.712934 0.011195 BFGS: 22 12:40:14 -198.712949 0.006653 BFGS: 23 12:40:14 -198.712954 0.001957 BFGS: 24 12:40:14 -198.712954 0.000506 BFGS: 25 12:40:14 -198.712954 0.000472 BFGS: 26 12:40:14 -198.712954 0.000518 BFGS: 27 12:40:14 -198.712954 0.000516 BFGS: 28 12:40:14 -198.712954 0.000453 BFGS: 29 12:40:15 -198.712954 0.000188 BFGS: 30 12:40:15 -198.712954 0.000037 BFGS: 31 12:40:15 -198.712954 0.000011 BFGS: 32 12:40:15 -198.712954 0.000007 BFGS: 33 12:40:15 -198.712954 0.000003 BFGS: 34 12:40:15 -198.712954 0.000002 BFGS: 35 12:40:16 -198.712954 0.000001 BFGS: 36 12:40:16 -198.712954 0.000001 BFGS: 37 12:40:16 -198.712954 0.000001 BFGS: 38 12:40:16 -198.712954 0.000000 BFGS: 39 12:40:16 -198.712954 0.000000 BFGS: 40 12:40:16 -198.712954 0.000000 BFGS: 41 12:40:17 -198.712954 0.000000 BFGS: 42 12:40:17 -198.712954 0.000000 BFGS: 43 12:40:17 -198.712954 0.000000 BFGS: 44 12:40:17 -198.712954 0.000000 BFGS: 45 12:40:17 -198.712954 0.000000 BFGS: 46 12:40:17 -198.712954 0.000000 BFGS: 47 12:40:17 -198.712954 0.000000 BFGS: 48 12:40:17 -198.712954 0.000000 BFGS: 49 12:40:18 -198.712954 0.000000 BFGS: 50 12:40:18 -198.712954 0.000000 BFGS: 51 12:40:18 -198.712954 0.000000 BFGS: 52 12:40:18 -198.712954 0.000000 BFGS: 53 12:40:18 -198.712954 0.000000 BFGS: 54 12:40:18 -198.712954 0.000000 BFGS: 55 12:40:18 -198.712954 0.000000 Minimization converged after 55 steps. Maximum force component: 8.992696469423132e-09 eV/Angstrom Maximum stress component: 2.2952385783789683e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.73352851e-35 2.92361878e-35 1.71872501e-01] [0.00000000e+00 0.00000000e+00 6.71872501e-01] [0.00000000e+00 0.00000000e+00 2.96872501e-01] [0.00000000e+00 0.00000000e+00 7.96872501e-01] [0.00000000e+00 2.90935723e-35 4.21872501e-01] [1.12808847e-35 0.00000000e+00 9.21872501e-01] [3.33333333e-01 6.66666667e-01 4.68725012e-02] [6.66666667e-01 3.33333333e-01 5.46872501e-01] [3.33333333e-01 6.66666667e-01 6.09372501e-01] [6.66666667e-01 3.33333333e-01 1.09372501e-01] [3.33333333e-01 6.66666667e-01 2.34372501e-01] [6.66666667e-01 3.33333333e-01 7.34372501e-01] [3.33333333e-01 6.66666667e-01 8.59372501e-01] [6.66666667e-01 3.33333333e-01 3.59372501e-01] [3.33333333e-01 6.66666667e-01 4.84372501e-01] [6.66666667e-01 3.33333333e-01 9.84372501e-01] [0.00000000e+00 0.00000000e+00 1.24997501e-01] [0.00000000e+00 0.00000000e+00 6.24997501e-01] [0.00000000e+00 0.00000000e+00 2.49997501e-01] [0.00000000e+00 0.00000000e+00 7.49997501e-01] [0.00000000e+00 8.55693301e-37 3.74997501e-01] [2.94647350e-36 3.42277321e-36 8.74997501e-01] [3.33333333e-01 6.66666667e-01 9.99997501e-01] [6.66666667e-01 3.33333333e-01 4.99997501e-01] [3.33333333e-01 6.66666667e-01 5.62497501e-01] [6.66666667e-01 3.33333333e-01 6.24975012e-02] [3.33333333e-01 6.66666667e-01 1.87497501e-01] [6.66666667e-01 3.33333333e-01 6.87497501e-01] [3.33333333e-01 6.66666667e-01 8.12497501e-01] [6.66666667e-01 3.33333333e-01 3.12497501e-01] [3.33333333e-01 6.66666667e-01 4.37497501e-01] [6.66666667e-01 3.33333333e-01 9.37497501e-01]] cellpar = Cell([[3.0456010327806933, -1.1267265111430444e-17, -4.769499150909995e-22], [-1.5228005163903466, 2.6375678641802036, -9.538998301812558e-22], [-6.231818257406719e-21, -1.7989709742272983e-20, 39.787565282564316]]) forces = [[ 1.05215483e-30 3.38408840e-30 -7.19692424e-09] [ 1.67782035e-30 2.99396199e-30 -7.19692424e-09] [-4.24217964e-31 -1.51359430e-30 3.58727015e-09] [-6.74484171e-31 -1.42689954e-30 3.58727015e-09] [-2.92449393e-31 -8.44228679e-31 1.86716763e-09] [-3.92555876e-31 -6.70839165e-31 1.86716763e-09] [-4.83417268e-31 -1.62669147e-30 3.40598712e-09] [-5.33470509e-31 -1.53999671e-30 3.40598712e-09] [ 1.48134694e-31 8.90000066e-31 -1.58491657e-09] [ 6.48667108e-31 7.16610552e-31 -1.58491657e-09] [-8.46981323e-31 -3.83214059e-30 7.32503781e-09] [-1.44762022e-30 -3.48536156e-30 7.32503781e-09] [ 1.01759163e-30 3.86227809e-30 -7.77517538e-09] [ 1.31791108e-30 3.68888857e-30 -7.77517538e-09] [-5.91658811e-31 -7.83227791e-31 2.49921876e-09] [ 5.09512500e-31 -1.30339633e-30 2.49921876e-09] [ 1.67054104e-30 3.31972748e-30 -7.62980257e-09] [ 6.94502835e-31 3.62315913e-30 -7.62980257e-09] [-1.45855486e-30 -3.97929918e-30 8.99269647e-09] [-1.40850162e-30 -4.06599394e-30 8.99269647e-09] [ 1.02759187e-30 2.96640222e-30 -6.56074632e-09] [ 1.02759187e-30 2.96640222e-30 -6.56074632e-09] [ 7.84105736e-31 -1.63934912e-31 2.66701598e-10] [-1.41879230e-31 5.28019814e-32 2.66701598e-10] [-1.14643819e-30 -1.69117987e-30 3.16513219e-09] [-2.95533091e-31 -1.77787462e-30 3.16513219e-09] [-1.48702583e-31 7.26662715e-31 -1.60714879e-09] [ 7.77282383e-31 1.63146794e-31 -1.60714879e-09] [ 7.24533356e-31 1.62917560e-30 -3.98670564e-09] [ 5.11807080e-31 1.65084929e-30 -3.98670564e-09] [-1.01972053e-30 -2.01893555e-30 5.23221466e-09] [-4.19081637e-31 -2.36571457e-30 5.23221466e-09]] stress = [-2.29523858e-11 -2.29523858e-11 -8.14371966e-12 -1.41333252e-28 -4.89575387e-29 -5.81057163e-27] energy per atom = -6.209779826423711 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0