element(s): ['C', 'Si'] AFLOW prototype label: AB_hR22_160_11a_11a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16', 'x17', 'x18', 'x19', 'x20', 'x21', 'x22'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0943658', '26.986364', '0.71966764', '0.41660922', '0.11365575', '0.47724741', '0.84087893', '0.20460032', '0.90148741', '0.59842666', '0.29547118', '0.65902784', '0.022779399', '0.63632199', '0.27268234', '0.57569827', '0.87878814', '0.18181002', '0.81812289', '0.45452238', '0.09086449', '0.3938832', '0.69697081', '0.99995706'] model name: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.71966764] [0. 0. 0.41660922] [0. 0. 0.11365575] [0. 0. 0.47724741] [0. 0. 0.84087893] [0. 0. 0.20460032] [0. 0. 0.90148741] [0. 0. 0.59842666] [0. 0. 0.29547118] [0. 0. 0.65902784] [0. 0. 0.0227794 ] [0. 0. 0.63632199] [0. 0. 0.27268234] [0. 0. 0.57569827] [0. 0. 0.87878814] [0. 0. 0.18181002] [0. 0. 0.81812289] [0. 0. 0.45452238] [0. 0. 0.09086449] [0. 0. 0.3938832 ] [0. 0. 0.69697081] [0. 0. 0.99995706]] spacegroup = 160 cell = [[3.0944, 0, 0], [-1.5472, 2.6798290094706, 0], [0, 0, 83.5057]] ========================================= Step Time Energy fmax BFGS: 0 12:22:01 -422.449796 0.984503 BFGS: 1 12:22:01 -422.493937 0.958959 BFGS: 2 12:22:02 -422.620152 0.904331 BFGS: 3 12:22:02 -422.732886 0.884899 BFGS: 4 12:22:02 -422.841802 0.862115 BFGS: 5 12:22:02 -422.949159 0.837364 BFGS: 6 12:22:02 -423.055418 0.811293 BFGS: 7 12:22:02 -423.160503 0.784251 BFGS: 8 12:22:02 -423.264144 0.756443 BFGS: 9 12:22:02 -423.366006 0.756103 BFGS: 10 12:22:02 -423.465729 0.759578 BFGS: 11 12:22:02 -423.562958 0.755380 BFGS: 12 12:22:02 -423.657354 0.744857 BFGS: 13 12:22:02 -423.748602 0.729070 BFGS: 14 12:22:02 -423.836414 0.708859 BFGS: 15 12:22:02 -423.920529 0.684901 BFGS: 16 12:22:02 -424.000714 0.657742 BFGS: 17 12:22:02 -424.076763 0.627828 BFGS: 18 12:22:02 -424.148493 0.595522 BFGS: 19 12:22:02 -424.215742 0.561118 BFGS: 20 12:22:02 -424.278365 0.524858 BFGS: 21 12:22:02 -424.336236 0.486935 BFGS: 22 12:22:02 -424.389239 0.447503 BFGS: 23 12:22:02 -424.437269 0.406683 BFGS: 24 12:22:02 -424.480233 0.364567 BFGS: 25 12:22:02 -424.518042 0.321216 BFGS: 26 12:22:02 -424.550613 0.276667 BFGS: 27 12:22:02 -424.577870 0.230927 BFGS: 28 12:22:02 -424.599739 0.183965 BFGS: 29 12:22:02 -424.616145 0.135691 BFGS: 30 12:22:02 -424.627019 0.085895 BFGS: 31 12:22:02 -424.632286 0.034013 BFGS: 32 12:22:02 -424.632823 0.010255 BFGS: 33 12:22:02 -424.632846 0.008309 BFGS: 34 12:22:02 -424.632943 0.009593 BFGS: 35 12:22:02 -424.632948 0.009624 BFGS: 36 12:22:02 -424.632964 0.008816 BFGS: 37 12:22:02 -424.632970 0.008014 BFGS: 38 12:22:02 -424.632977 0.006785 BFGS: 39 12:22:02 -424.632989 0.006835 BFGS: 40 12:22:02 -424.633012 0.007235 BFGS: 41 12:22:02 -424.633045 0.005879 BFGS: 42 12:22:02 -424.633074 0.004538 BFGS: 43 12:22:02 -424.633086 0.002879 BFGS: 44 12:22:02 -424.633089 0.002359 BFGS: 45 12:22:02 -424.633090 0.001563 BFGS: 46 12:22:02 -424.633091 0.001245 BFGS: 47 12:22:02 -424.633092 0.001413 BFGS: 48 12:22:02 -424.633093 0.001354 BFGS: 49 12:22:02 -424.633093 0.001351 BFGS: 50 12:22:02 -424.633094 0.001904 BFGS: 51 12:22:02 -424.633095 0.001805 BFGS: 52 12:22:02 -424.633096 0.000984 BFGS: 53 12:22:02 -424.633096 0.000377 BFGS: 54 12:22:02 -424.633096 0.000113 BFGS: 55 12:22:02 -424.633096 0.000031 BFGS: 56 12:22:02 -424.633096 0.000015 BFGS: 57 12:22:02 -424.633096 0.000006 BFGS: 58 12:22:02 -424.633096 0.000002 BFGS: 59 12:22:02 -424.633096 0.000001 BFGS: 60 12:22:02 -424.633096 0.000000 BFGS: 61 12:22:03 -424.633096 0.000000 BFGS: 62 12:22:03 -424.633096 0.000000 BFGS: 63 12:22:03 -424.633096 0.000000 BFGS: 64 12:22:03 -424.633096 0.000000 BFGS: 65 12:22:03 -424.633096 0.000000 BFGS: 66 12:22:03 -424.633096 0.000000 Minimization converged after 66 steps. Maximum force component: 9.013930199475164e-09 eV/Angstrom Maximum stress component: 6.925419022943462e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 7.19673031e-01] [6.66666667e-01 3.33333333e-01 5.30063644e-02] [3.33333333e-01 6.66666667e-01 3.86339698e-01] [1.19677306e-17 1.32444830e-29 4.16642728e-01] [6.66666667e-01 3.33333333e-01 7.49976061e-01] [3.33333333e-01 6.66666667e-01 8.33093947e-02] [5.54457448e-17 0.00000000e+00 1.13612425e-01] [6.66666667e-01 3.33333333e-01 4.46945758e-01] [3.33333333e-01 6.66666667e-01 7.80279092e-01] [3.26531144e-18 6.02021956e-30 4.77248789e-01] [6.66666667e-01 3.33333333e-01 8.10582122e-01] [3.33333333e-01 6.66666667e-01 1.43915455e-01] [0.00000000e+00 2.40808782e-30 8.40885152e-01] [6.66666667e-01 3.33333333e-01 1.74218486e-01] [3.33333333e-01 6.66666667e-01 5.07551819e-01] [4.23939408e-17 4.21415369e-30 2.04521516e-01] [6.66666667e-01 3.33333333e-01 5.37854849e-01] [3.33333333e-01 6.66666667e-01 8.71188183e-01] [1.00000000e+00 0.00000000e+00 9.01491213e-01] [6.66666667e-01 3.33333333e-01 2.34824546e-01] [3.33333333e-01 6.66666667e-01 5.68157879e-01] [0.00000000e+00 1.20404391e-29 5.98460910e-01] [6.66666667e-01 3.33333333e-01 9.31794243e-01] [3.33333333e-01 6.66666667e-01 2.65127576e-01] [2.93527152e-17 4.81617565e-30 2.95430607e-01] [6.66666667e-01 3.33333333e-01 6.28763940e-01] [3.33333333e-01 6.66666667e-01 9.62097273e-01] [0.00000000e+00 7.22426347e-30 6.59066970e-01] [6.66666667e-01 3.33333333e-01 9.92400304e-01] [3.33333333e-01 6.66666667e-01 3.25733637e-01] [6.84877584e-17 7.52527445e-32 2.27033340e-02] [6.66666667e-01 3.33333333e-01 3.56036667e-01] [3.33333333e-01 6.66666667e-01 6.89370001e-01] [0.00000000e+00 1.68566148e-29 6.36339698e-01] [6.66666667e-01 3.33333333e-01 9.69673031e-01] [3.33333333e-01 6.66666667e-01 3.03006364e-01] [3.26232291e-17 3.61213173e-30 2.72703334e-01] [6.66666667e-01 3.33333333e-01 6.06036667e-01] [3.33333333e-01 6.66666667e-01 9.39370001e-01] [0.00000000e+00 0.00000000e+00 5.75733637e-01] [6.66666667e-01 3.33333333e-01 9.09066970e-01] [3.33333333e-01 6.66666667e-01 2.42400304e-01] [0.00000000e+00 4.81617565e-30 8.78763940e-01] [6.66666667e-01 3.33333333e-01 2.12097273e-01] [3.33333333e-01 6.66666667e-01 5.45430607e-01] [4.56646642e-17 5.41819760e-30 1.81794243e-01] [6.66666667e-01 3.33333333e-01 5.15127576e-01] [3.33333333e-01 6.66666667e-01 8.48460910e-01] [0.00000000e+00 9.63235129e-30 8.18157880e-01] [6.66666667e-01 3.33333333e-01 1.51491213e-01] [3.33333333e-01 6.66666667e-01 4.84824546e-01] [6.52666764e-18 0.00000000e+00 4.54521516e-01] [6.66666667e-01 3.33333333e-01 7.87854849e-01] [3.33333333e-01 6.66666667e-01 1.21188183e-01] [5.87166059e-17 3.01010978e-31 9.08851523e-02] [6.66666667e-01 3.33333333e-01 4.24218486e-01] [3.33333333e-01 6.66666667e-01 7.57551819e-01] [1.52292289e-17 9.63235129e-30 3.93915455e-01] [6.66666667e-01 3.33333333e-01 7.27248789e-01] [3.33333333e-01 6.66666667e-01 6.05821219e-02] [0.00000000e+00 0.00000000e+00 6.96945758e-01] [6.66666667e-01 3.33333333e-01 3.02790916e-02] [3.33333333e-01 6.66666667e-01 3.63612425e-01] [1.00000000e+00 1.68566148e-29 9.99976061e-01] [6.66666667e-01 3.33333333e-01 3.33309395e-01] [3.33333333e-01 6.66666667e-01 6.66642728e-01]] cellpar = Cell([[3.026129207279184, -7.115574587021604e-18, -7.915015506389213e-18], [-1.5130646036395925, 2.620704768637842, 1.602417398888894e-15], [2.2244614973801057e-16, 4.9837450529477195e-14, 81.53719699078367]]) forces = [[-1.67211084e-26 -3.74648198e-24 -6.12947815e-09] [-1.67216388e-26 -3.74648198e-24 -6.12947815e-09] [-1.67211084e-26 -3.74648198e-24 -6.12947815e-09] [-1.78566050e-26 -4.00040454e-24 -6.54491441e-09] [-1.78560745e-26 -4.00040454e-24 -6.54491441e-09] [-1.78566713e-26 -4.00040454e-24 -6.54491441e-09] [-9.33492259e-27 -2.09118325e-24 -3.42130855e-09] [-9.33492259e-27 -2.09118325e-24 -3.42130855e-09] [-9.33439210e-27 -2.09118325e-24 -3.42130855e-09] [ 5.12974539e-27 1.14915188e-24 1.88008461e-09] [ 5.12942834e-27 1.14915188e-24 1.88008461e-09] [ 5.12916310e-27 1.14915188e-24 1.88008461e-09] [ 6.46188675e-27 1.44775383e-24 2.36861614e-09] [ 6.46221831e-27 1.44775383e-24 2.36861614e-09] [ 6.46195306e-27 1.44775383e-24 2.36861614e-09] [-1.02285772e-26 -2.29151894e-24 -3.74907031e-09] [-1.02285772e-26 -2.29151894e-24 -3.74907031e-09] [-1.02285440e-26 -2.29151940e-24 -3.74907031e-09] [-4.06873497e-27 -9.11570633e-25 -1.49138677e-09] [-4.06873497e-27 -9.11570633e-25 -1.49138677e-09] [-4.06873497e-27 -9.11570633e-25 -1.49138677e-09] [ 5.05495016e-28 1.13491124e-25 1.85677099e-10] [ 5.06025504e-28 1.13491124e-25 1.85677099e-10] [ 5.05495016e-28 1.13491124e-25 1.85677099e-10] [ 2.01895376e-26 4.52317452e-24 7.40019815e-09] [ 2.01899520e-26 4.52317406e-24 7.40019815e-09] [ 2.01888910e-26 4.52317498e-24 7.40019815e-09] [ 1.67698122e-26 3.75718482e-24 6.14699018e-09] [ 1.67702101e-26 3.75718482e-24 6.14699018e-09] [ 1.67688839e-26 3.75718574e-24 6.14699018e-09] [ 3.37255580e-27 7.55476957e-25 1.23600922e-09] [ 3.37255580e-27 7.55476957e-25 1.23600922e-09] [ 3.37222425e-27 7.55477646e-25 1.23600922e-09] [ 2.45914030e-26 5.50952592e-24 9.01393020e-09] [ 2.45914030e-26 5.50952592e-24 9.01393020e-09] [ 2.45908725e-26 5.50952638e-24 9.01393020e-09] [ 1.10204189e-26 2.46928375e-24 4.03990169e-09] [ 1.10204189e-26 2.46928375e-24 4.03990169e-09] [ 1.10204189e-26 2.46928375e-24 4.03990169e-09] [-3.50384687e-27 -7.84921944e-25 -1.28418232e-09] [-3.50397949e-27 -7.84921485e-25 -1.28418232e-09] [-3.50397949e-27 -7.84921485e-25 -1.28418232e-09] [-6.00633202e-27 -1.34554107e-24 -2.20139039e-09] [-6.00626571e-27 -1.34554153e-24 -2.20139039e-09] [-6.00626571e-27 -1.34554153e-24 -2.20139039e-09] [-3.84784168e-27 -8.62111262e-25 -1.41046738e-09] [-3.84797430e-27 -8.62110803e-25 -1.41046738e-09] [-3.84777537e-27 -8.62110803e-25 -1.41046738e-09] [ 1.38990744e-26 3.11422569e-24 5.09506719e-09] [ 1.38990744e-26 3.11422661e-24 5.09506719e-09] [ 1.38985771e-26 3.11422615e-24 5.09506719e-09] [-5.16528091e-27 -1.15748244e-24 -1.89371242e-09] [-5.16581140e-27 -1.15748244e-24 -1.89371242e-09] [-5.16528091e-27 -1.15748244e-24 -1.89371242e-09] [-9.04835628e-27 -2.02716654e-24 -3.31657206e-09] [-9.04812419e-27 -2.02716677e-24 -3.31657206e-09] [-9.04812419e-27 -2.02716677e-24 -3.31657206e-09] [-2.43483093e-26 -5.45565863e-24 -8.92579693e-09] [-2.43483093e-26 -5.45565863e-24 -8.92579693e-09] [-2.43483093e-26 -5.45565863e-24 -8.92579693e-09] [-1.62916039e-27 -3.64725836e-25 -5.96715862e-10] [-1.62846413e-27 -3.64726295e-25 -5.96715862e-10] [-1.62952510e-27 -3.64725836e-25 -5.96715862e-10] [ 9.81641839e-27 2.19950597e-24 3.59852907e-09] [ 9.81628577e-27 2.19950643e-24 3.59852907e-09] [ 9.81615315e-27 2.19950689e-24 3.59852907e-09]] stress = [ 8.89543222e-12 8.89543222e-12 6.92541902e-11 -8.62634211e-26 6.69893683e-26 5.53494085e-27] energy per atom = -6.4338347875340505 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0