element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 17:00:35 -62.294014 1.982197 BFGS: 1 17:00:35 -62.657822 1.938312 BFGS: 2 17:00:36 -63.140277 1.860672 BFGS: 3 17:00:36 -63.416472 1.794100 BFGS: 4 17:00:36 -63.665792 1.709250 BFGS: 5 17:00:36 -63.891154 1.616348 BFGS: 6 17:00:36 -64.091275 1.519322 BFGS: 7 17:00:37 -64.266788 1.419704 BFGS: 8 17:00:37 -64.405941 1.315954 BFGS: 9 17:00:37 -64.516407 1.209455 BFGS: 10 17:00:37 -64.606552 1.102093 BFGS: 11 17:00:37 -64.682129 0.995132 BFGS: 12 17:00:37 -64.746972 0.889297 BFGS: 13 17:00:37 -64.803437 0.784968 BFGS: 14 17:00:38 -64.853476 0.719391 BFGS: 15 17:00:38 -64.898143 0.690973 BFGS: 16 17:00:38 -64.937943 0.657538 BFGS: 17 17:00:38 -64.973045 0.617942 BFGS: 18 17:00:39 -65.003510 0.571096 BFGS: 19 17:00:39 -65.029508 0.515885 BFGS: 20 17:00:39 -65.051586 0.450886 BFGS: 21 17:00:39 -65.071073 0.373610 BFGS: 22 17:00:39 -65.090829 0.315200 BFGS: 23 17:00:39 -65.111075 0.280988 BFGS: 24 17:00:39 -65.129100 0.240957 BFGS: 25 17:00:39 -65.134531 0.192407 BFGS: 26 17:00:40 -65.138157 0.162341 BFGS: 27 17:00:40 -65.139380 0.162602 BFGS: 28 17:00:40 -65.146778 0.142683 BFGS: 29 17:00:40 -65.151908 0.098208 BFGS: 30 17:00:40 -65.154923 0.048963 BFGS: 31 17:00:40 -65.155566 0.038707 BFGS: 32 17:00:40 -65.155731 0.039184 BFGS: 33 17:00:40 -65.155841 0.034511 BFGS: 34 17:00:40 -65.155936 0.024890 BFGS: 35 17:00:40 -65.156010 0.010876 BFGS: 36 17:00:40 -65.156037 0.003305 BFGS: 37 17:00:40 -65.156041 0.000614 BFGS: 38 17:00:41 -65.156041 0.000117 BFGS: 39 17:00:41 -65.156041 0.000024 BFGS: 40 17:00:41 -65.156041 0.000004 BFGS: 41 17:00:41 -65.156041 0.000001 BFGS: 42 17:00:41 -65.156041 0.000000 BFGS: 43 17:00:41 -65.156041 0.000000 Minimization converged after 43 steps. Maximum force component: 5.348535616137022e-10 eV/Angstrom Maximum stress component: 1.8750112605566008e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.78748614e-36 2.57431500e-01 0.00000000e+00] [0.00000000e+00 7.42568500e-01 0.00000000e+00] [1.62894363e-36 7.57431500e-01 5.00000000e-01] [0.00000000e+00 2.42568500e-01 5.00000000e-01] [5.00000000e-01 2.57431500e-01 5.00000000e-01] [5.00000000e-01 7.42568500e-01 5.00000000e-01] [5.00000000e-01 7.57431500e-01 0.00000000e+00] [5.00000000e-01 2.42568500e-01 0.00000000e+00] [2.28190744e-01 1.00000000e+00 0.00000000e+00] [7.71809256e-01 1.00000000e+00 0.00000000e+00] [2.28190744e-01 5.00000000e-01 5.00000000e-01] [7.71809256e-01 5.00000000e-01 5.00000000e-01] [7.28190744e-01 1.00000000e+00 5.00000000e-01] [2.71809256e-01 1.00000000e+00 5.00000000e-01] [7.28190744e-01 5.00000000e-01 0.00000000e+00] [2.71809256e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.547306851007043, -2.4001033398067494e-54, 3.0380830712447625e-37], [4.2761484634118004e-54, 8.99006874466282, -8.633668849720004e-17], [-2.9979002357623304e-37, -4.919668750534128e-17, 5.208622009999034]]) forces = [[-4.27348975e-33 3.71343154e-10 -3.56621725e-27] [-1.76630291e-64 -3.71343154e-10 3.56621725e-27] [-4.27348975e-33 3.71343154e-10 -3.56621725e-27] [-1.76630291e-64 -3.71343154e-10 3.56621725e-27] [ 1.76630291e-64 3.71343154e-10 -3.56621725e-27] [-1.76630291e-64 -3.71343154e-10 3.56621725e-27] [ 1.76630291e-64 3.71343154e-10 -3.56621725e-27] [-1.76630291e-64 -3.71343154e-10 3.56621725e-27] [ 5.34853562e-10 6.92569704e-33 2.92257127e-47] [-5.34853562e-10 6.06395991e-49 -6.42012230e-32] [ 5.34853562e-10 -6.06395991e-49 6.42012230e-32] [-5.34853562e-10 6.06395991e-49 -6.42012230e-32] [ 5.34853562e-10 -3.03197996e-49 3.21006115e-32] [-5.34853562e-10 6.92569704e-33 -6.42012230e-32] [ 5.34853562e-10 -6.06395991e-49 6.42012230e-32] [-5.34853562e-10 -1.38513941e-32 -6.42012230e-32]] stress = [ 1.87501126e-11 -1.75106589e-11 -5.93315844e-12 -1.27015040e-26 1.38025666e-48 4.94651424e-65] energy per atom = -4.072252548380219 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0