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_ErhartAlbe_2005SiII_SiC__MO_408791041969_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. 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 12:47:31 -202.809571 0.244806 BFGS: 1 12:47:31 -202.814064 0.222397 BFGS: 2 12:47:32 -202.817742 0.198496 BFGS: 3 12:47:32 -202.821453 0.177963 BFGS: 4 12:47:33 -202.829149 0.233995 BFGS: 5 12:47:33 -202.838025 0.236811 BFGS: 6 12:47:33 -202.846858 0.137550 BFGS: 7 12:47:33 -202.851615 0.095509 BFGS: 8 12:47:33 -202.853113 0.053828 BFGS: 9 12:47:33 -202.853395 0.026801 BFGS: 10 12:47:33 -202.853461 0.014313 BFGS: 11 12:47:33 -202.853494 0.011743 BFGS: 12 12:47:33 -202.853514 0.007190 BFGS: 13 12:47:33 -202.853522 0.006380 BFGS: 14 12:47:34 -202.853526 0.006479 BFGS: 15 12:47:34 -202.853529 0.006483 BFGS: 16 12:47:34 -202.853535 0.006118 BFGS: 17 12:47:34 -202.853546 0.008427 BFGS: 18 12:47:34 -202.853559 0.007981 BFGS: 19 12:47:34 -202.853566 0.004137 BFGS: 20 12:47:35 -202.853568 0.001152 BFGS: 21 12:47:35 -202.853568 0.000766 BFGS: 22 12:47:35 -202.853568 0.000788 BFGS: 23 12:47:36 -202.853569 0.000922 BFGS: 24 12:47:36 -202.853569 0.000830 BFGS: 25 12:47:36 -202.853569 0.000485 BFGS: 26 12:47:36 -202.853569 0.000141 BFGS: 27 12:47:36 -202.853569 0.000025 BFGS: 28 12:47:37 -202.853569 0.000013 BFGS: 29 12:47:37 -202.853569 0.000007 BFGS: 30 12:47:38 -202.853569 0.000006 BFGS: 31 12:47:38 -202.853569 0.000004 BFGS: 32 12:47:39 -202.853569 0.000002 BFGS: 33 12:47:40 -202.853569 0.000001 BFGS: 34 12:47:40 -202.853569 0.000000 BFGS: 35 12:47:40 -202.853569 0.000000 BFGS: 36 12:47:41 -202.853569 0.000000 BFGS: 37 12:47:42 -202.853569 0.000000 BFGS: 38 12:47:42 -202.853569 0.000000 BFGS: 39 12:47:42 -202.853569 0.000000 BFGS: 40 12:47:42 -202.853569 0.000000 Minimization converged after 40 steps. Maximum force component: 6.063111554488467e-09 eV/Angstrom Maximum stress component: 6.795428230971777e-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 = [[5.02706351e-35 1.67694427e-35 1.71872501e-01] [1.38963477e-35 0.00000000e+00 6.71872501e-01] [0.00000000e+00 3.82082923e-36 2.96872501e-01] [1.09754050e-35 0.00000000e+00 7.96872501e-01] [0.00000000e+00 0.00000000e+00 4.21872501e-01] [0.00000000e+00 0.00000000e+00 9.21872501e-01] [3.33333333e-01 6.66666667e-01 4.68725013e-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 3.23888106e-37 6.24997501e-01] [0.00000000e+00 0.00000000e+00 2.49997501e-01] [0.00000000e+00 9.09367787e-37 7.49997501e-01] [1.62860747e-36 0.00000000e+00 3.74997501e-01] [0.00000000e+00 2.47313404e-38 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([[3.0825103849335633, 8.245047210100567e-19, 4.312148957510515e-28], [-1.5412551924667817, 2.6695323007818144, 8.624297915798239e-28], [5.63410640436188e-27, 1.6264264244105015e-26, 40.26974703779963]]) forces = [[ 1.11451598e-30 -5.26473341e-31 -2.28756400e-09] [-6.58578135e-31 4.38726090e-31 -2.28756400e-09] [ 2.02639677e-31 3.50982618e-31 2.49375252e-09] [ 2.02639677e-31 3.50982618e-31 2.49375252e-09] [ 5.06598267e-31 -1.75490957e-31 -3.75477996e-10] [-3.79948792e-31 3.07108758e-31 -3.75477996e-10] [ 2.40634133e-30 -1.36005572e-30 -4.88815612e-09] [-2.33035295e-30 1.22843367e-30 -4.88815612e-09] [ 2.78648398e-37 8.04388639e-37 1.99163802e-09] [-5.06595533e-32 8.77462072e-32 1.99163802e-09] [-6.01585938e-31 3.40012183e-31 -3.10200928e-09] [ 7.09237213e-31 -5.26473670e-31 -3.10200928e-09] [-4.55939284e-31 8.77431024e-32 -5.69563234e-09] [ 2.02638531e-31 -3.50983912e-31 -5.69563234e-09] [ 2.45473504e-37 7.08620967e-37 1.75452063e-09] [-5.06595865e-32 8.77461114e-32 1.75452063e-09] [ 6.83907776e-31 -4.82599585e-31 3.23329127e-10] [-5.06598274e-31 1.75490936e-31 3.23329127e-10] [-5.06589836e-32 8.77478516e-32 6.06311155e-09] [ 3.73617109e-31 5.48433255e-32 6.06311155e-09] [ 7.39824234e-37 2.13568860e-36 5.28788997e-09] [ 7.39824234e-37 2.13568860e-36 5.28788997e-09] [-1.51979232e-31 2.63236968e-31 1.88190864e-09] [ 7.09237910e-31 1.75491566e-31 1.88190864e-09] [-8.10556860e-31 1.30092396e-36 3.22104203e-09] [ 1.01320115e-31 -1.75489505e-31 3.22104203e-09] [-5.06598458e-31 1.75490405e-31 -9.92238819e-10] [ 1.01319525e-31 -1.75491206e-31 -9.92238819e-10] [-7.59903810e-32 1.31616277e-31 -4.52530667e-09] [ 4.11610501e-31 -1.09700030e-32 -4.52530667e-09] [ 1.21583581e-30 -7.01963687e-31 -1.15080759e-09] [-1.47032263e-30 4.40783082e-31 -1.15080759e-09]] stress = [ 6.79542823e-11 6.79542823e-11 -6.26008116e-12 1.11042320e-32 2.15194655e-33 -3.04307133e-26] energy per atom = -6.339174030301402 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0