element(s): ['C', 'Si'] AFLOW prototype label: AB_hR14_160_7a_7a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946842', '17.168344', '0.9642104', '0.58332227', '0.20240098', '0.82131012', '0.10711776', '0.39282761', '0.67860791', '6.4307886e-06', '0.6190462', '0.23813104', '0.85712052', '0.14281281', '0.42855833', '0.71431631'] 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.9642104 ] [0. 0. 0.58332227] [0. 0. 0.20240098] [0. 0. 0.82131012] [0. 0. 0.10711776] [0. 0. 0.39282761] [0. 0. 0.67860791] [0. 0. 0. ] [0. 0. 0.6190462 ] [0. 0. 0.23813104] [0. 0. 0.85712052] [0. 0. 0.14281281] [0. 0. 0.42855833] [0. 0. 0.71431631]] spacegroup = 160 cell = [[3.0947, 0, 0], [-1.54735, 2.6800888170917, 0], [0, 0, 53.1306]] ========================================= Step Time Energy fmax BFGS: 0 16:00:07 -258.461036 0.5761 BFGS: 1 16:00:07 -258.475500 0.5578 BFGS: 2 16:00:07 -258.539614 0.4884 BFGS: 3 16:00:07 -258.590892 0.4534 BFGS: 4 16:00:07 -258.639410 0.5085 BFGS: 5 16:00:07 -258.686762 0.5575 BFGS: 6 16:00:07 -258.732547 0.5681 BFGS: 7 16:00:07 -258.775788 0.5486 BFGS: 8 16:00:07 -258.815319 0.5044 BFGS: 9 16:00:07 -258.849932 0.4392 BFGS: 10 16:00:07 -258.878427 0.3551 BFGS: 11 16:00:07 -258.899605 0.2525 BFGS: 12 16:00:07 -258.912159 0.1284 BFGS: 13 16:00:07 -258.915019 0.0374 BFGS: 14 16:00:07 -258.915426 0.0326 BFGS: 15 16:00:07 -258.915848 0.0131 BFGS: 16 16:00:07 -258.915874 0.0102 BFGS: 17 16:00:07 -258.915900 0.0065 BFGS: 18 16:00:07 -258.915916 0.0070 BFGS: 19 16:00:07 -258.915933 0.0086 BFGS: 20 16:00:07 -258.915946 0.0064 BFGS: 21 16:00:07 -258.915954 0.0031 BFGS: 22 16:00:08 -258.915957 0.0037 BFGS: 23 16:00:08 -258.915957 0.0040 BFGS: 24 16:00:08 -258.915958 0.0042 BFGS: 25 16:00:08 -258.915961 0.0042 BFGS: 26 16:00:08 -258.915965 0.0035 BFGS: 27 16:00:08 -258.915970 0.0022 BFGS: 28 16:00:08 -258.915973 0.0013 BFGS: 29 16:00:08 -258.915973 0.0004 BFGS: 30 16:00:08 -258.915973 0.0001 BFGS: 31 16:00:08 -258.915973 0.0000 BFGS: 32 16:00:08 -258.915973 0.0000 BFGS: 33 16:00:08 -258.915973 0.0000 BFGS: 34 16:00:08 -258.915973 0.0000 BFGS: 35 16:00:08 -258.915973 0.0000 BFGS: 36 16:00:08 -258.915973 0.0000 BFGS: 37 16:00:08 -258.915973 0.0000 BFGS: 38 16:00:08 -258.915973 0.0000 BFGS: 39 16:00:08 -258.915973 0.0000 BFGS: 40 16:00:08 -258.915973 0.0000 BFGS: 41 16:00:08 -258.915973 0.0000 BFGS: 42 16:00:08 -258.915973 0.0000 BFGS: 43 16:00:08 -258.915973 0.0000 BFGS: 44 16:00:08 -258.915973 0.0000 BFGS: 45 16:00:08 -258.915973 0.0000 BFGS: 46 16:00:08 -258.915973 0.0000 BFGS: 47 16:00:09 -258.915973 0.0000 BFGS: 48 16:00:09 -258.915973 0.0000 Minimization converged after 48 steps. Maximum force component: 8.658788237340495e-09 eV/Angstrom Maximum stress component: 1.4695252461041887e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.05048156e-18 2.96515830e-18 9.64270161e-01] [6.66666667e-01 3.33333333e-01 2.97603495e-01] [3.33333333e-01 6.66666667e-01 6.30936828e-01] [4.71574273e-17 3.45216328e-17 5.83317780e-01] [6.66666667e-01 3.33333333e-01 9.16651114e-01] [3.33333333e-01 6.66666667e-01 2.49984447e-01] [9.02681260e-17 6.60808545e-17 2.02365400e-01] [6.66666667e-01 3.33333333e-01 5.35698733e-01] [3.33333333e-01 6.66666667e-01 8.69032066e-01] [2.02231951e-17 1.48044063e-17 8.21413019e-01] [6.66666667e-01 3.33333333e-01 1.54746352e-01] [3.33333333e-01 6.66666667e-01 4.88079685e-01] [1.01051787e-16 7.39750425e-17 1.07127304e-01] [6.66666667e-01 3.33333333e-01 4.40460638e-01] [3.33333333e-01 6.66666667e-01 7.73793971e-01] [6.87166263e-17 5.03040618e-17 3.92841590e-01] [6.66666667e-01 3.33333333e-01 7.26174923e-01] [3.33333333e-01 6.66666667e-01 5.95082567e-02] [3.63734921e-17 2.66272443e-17 6.78555876e-01] [6.66666667e-01 3.33333333e-01 1.18892090e-02] [3.33333333e-01 6.66666667e-01 3.45222542e-01] [1.13174821e-16 8.28497188e-17 9.99984447e-01] [6.66666667e-01 3.33333333e-01 3.33317780e-01] [3.33333333e-01 6.66666667e-01 6.66651114e-01] [4.31143780e-17 3.15619152e-17 6.19032066e-01] [6.66666667e-01 3.33333333e-01 9.52365400e-01] [3.33333333e-01 6.66666667e-01 2.85698733e-01] [8.62243829e-17 6.31206291e-17 2.38079685e-01] [6.66666667e-01 3.33333333e-01 5.71413019e-01] [3.33333333e-01 6.66666667e-01 9.04746352e-01] [1.61703595e-17 1.18375247e-17 8.57127304e-01] [6.66666667e-01 3.33333333e-01 1.90460638e-01] [3.33333333e-01 6.66666667e-01 5.23793971e-01] [9.70120065e-17 7.10177177e-17 1.42841590e-01] [6.66666667e-01 3.33333333e-01 4.76174923e-01] [3.33333333e-01 6.66666667e-01 8.09508257e-01] [6.46728085e-17 4.73437817e-17 4.28555876e-01] [6.66666667e-01 3.33333333e-01 7.61889209e-01] [3.33333333e-01 6.66666667e-01 9.52225424e-02] [3.23322004e-17 2.36688134e-17 7.14270161e-01] [6.66666667e-01 3.33333333e-01 4.76034948e-02] [3.33333333e-01 6.66666667e-01 3.80936828e-01]] cellpar = Cell([[3.0554506060041517, 3.544870124716678e-18, 8.981905821366418e-17], [-1.5277253030020759, 2.6460978448081542, 6.834181170886103e-16], [1.761842730187917e-15, 1.4655974637705106e-14, 52.39006443826022]]) forces = [[-2.91189241e-25 -2.42227190e-24 -8.65878824e-09] [-2.91189241e-25 -2.42227190e-24 -8.65878824e-09] [-2.91188973e-25 -2.42227213e-24 -8.65878824e-09] [ 2.54359328e-25 2.11590047e-24 7.56361583e-09] [ 2.54359328e-25 2.11590047e-24 7.56361583e-09] [ 2.54359328e-25 2.11590047e-24 7.56361583e-09] [-2.61401513e-25 -2.17448123e-24 -7.77302188e-09] [-2.61401513e-25 -2.17448123e-24 -7.77302188e-09] [-2.61401646e-25 -2.17448111e-24 -7.77302188e-09] [ 2.16642157e-25 1.80214834e-24 6.44205999e-09] [ 2.16642157e-25 1.80214834e-24 6.44205999e-09] [ 2.16642157e-25 1.80214834e-24 6.44205999e-09] [-2.26461276e-25 -1.88382917e-24 -6.73404082e-09] [-2.26461276e-25 -1.88382917e-24 -6.73404082e-09] [-2.26461276e-25 -1.88382917e-24 -6.73404082e-09] [-5.98630094e-26 -4.97970902e-25 -1.78007539e-09] [-5.98630094e-26 -4.97970670e-25 -1.78007539e-09] [-5.98630094e-26 -4.97970670e-25 -1.78007539e-09] [ 7.67895833e-26 6.38777347e-25 2.28340934e-09] [ 7.67895247e-26 6.38777405e-25 2.28340934e-09] [ 7.67895247e-26 6.38777405e-25 2.28340934e-09] [-1.62091488e-25 -1.34836595e-24 -4.81994412e-09] [-1.62091488e-25 -1.34836595e-24 -4.81994412e-09] [-1.62091488e-25 -1.34836595e-24 -4.81994412e-09] [ 1.78125966e-25 1.48174953e-24 5.29674452e-09] [ 1.78125966e-25 1.48174953e-24 5.29674452e-09] [ 1.78125966e-25 1.48174953e-24 5.29674452e-09] [ 7.55329331e-26 6.28324386e-25 2.24604340e-09] [ 7.55329331e-26 6.28324386e-25 2.24604340e-09] [ 7.55329331e-26 6.28324386e-25 2.24604340e-09] [-1.77281872e-26 -1.47472790e-25 -5.27164460e-10] [-1.77281872e-26 -1.47472790e-25 -5.27164460e-10] [-1.77281872e-26 -1.47472790e-25 -5.27164460e-10] [ 2.36160089e-25 1.96450921e-24 7.02244421e-09] [ 2.36160089e-25 1.96450921e-24 7.02244421e-09] [ 2.36160189e-25 1.96450910e-24 7.02244421e-09] [-2.47812225e-25 -2.06143807e-24 -7.36893151e-09] [-2.47812225e-25 -2.06143807e-24 -7.36893151e-09] [-2.47812225e-25 -2.06143807e-24 -7.36893151e-09] [ 2.28936645e-25 1.90442064e-24 6.80764826e-09] [ 2.28936645e-25 1.90442064e-24 6.80764826e-09] [ 2.28936645e-25 1.90442064e-24 6.80764826e-09]] stress = [-1.46952525e-10 -1.46952525e-10 1.29457455e-10 -4.76591235e-25 8.36102882e-25 2.42808576e-26] energy per atom = -6.164666030249219 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0