element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 14:22:50 -212.281522 0.3345 BFGS: 1 14:22:51 -212.295290 0.3326 BFGS: 2 14:22:51 -212.324298 0.3215 BFGS: 3 14:22:51 -212.334221 0.3139 BFGS: 4 14:22:51 -212.365997 0.2848 BFGS: 5 14:22:51 -212.394585 0.2537 BFGS: 6 14:22:51 -212.422492 0.2205 BFGS: 7 14:22:51 -212.449490 0.1853 BFGS: 8 14:22:52 -212.474650 0.1707 BFGS: 9 14:22:52 -212.496985 0.1691 BFGS: 10 14:22:52 -212.515677 0.1489 BFGS: 11 14:22:52 -212.529932 0.1055 BFGS: 12 14:22:52 -212.536919 0.0648 BFGS: 13 14:22:52 -212.539625 0.0352 BFGS: 14 14:22:52 -212.540476 0.0126 BFGS: 15 14:22:52 -212.540554 0.0064 BFGS: 16 14:22:52 -212.540570 0.0023 BFGS: 17 14:22:52 -212.540574 0.0006 BFGS: 18 14:22:52 -212.540574 0.0001 BFGS: 19 14:22:52 -212.540574 0.0000 BFGS: 20 14:22:52 -212.540574 0.0000 BFGS: 21 14:22:52 -212.540574 0.0000 BFGS: 22 14:22:52 -212.540574 0.0000 BFGS: 23 14:22:52 -212.540574 0.0000 Minimization converged after 23 steps. Maximum force component: 7.495682295761605e-09 eV/Angstrom Maximum stress component: 4.8092823843643555e-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', '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 = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 2.85318691e-35] [5.00000000e-01 7.50000000e-01 7.60849841e-35] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [2.49204802e-36 5.00000000e-01 7.50000000e-01] [6.83043163e-01 6.83043163e-01 6.83043163e-01] [3.16956837e-01 3.16956837e-01 6.83043163e-01] [3.16956837e-01 6.83043163e-01 3.16956837e-01] [6.83043163e-01 3.16956837e-01 3.16956837e-01] [1.83043163e-01 1.83043163e-01 8.16956837e-01] [8.16956837e-01 8.16956837e-01 8.16956837e-01] [1.83043163e-01 8.16956837e-01 1.83043163e-01] [8.16956837e-01 1.83043163e-01 1.83043163e-01] [3.16956837e-01 3.16956837e-01 3.16956837e-01] [6.83043163e-01 6.83043163e-01 3.16956837e-01] [6.83043163e-01 3.16956837e-01 6.83043163e-01] [3.16956837e-01 6.83043163e-01 6.83043163e-01] [8.16956837e-01 8.16956837e-01 1.83043163e-01] [1.83043163e-01 1.83043163e-01 1.83043163e-01] [8.16956837e-01 1.83043163e-01 8.16956837e-01] [1.83043163e-01 8.16956837e-01 8.16956837e-01] [0.00000000e+00 3.08906428e-01 1.16840289e-01] [0.00000000e+00 6.91093572e-01 1.16840289e-01] [0.00000000e+00 3.08906428e-01 8.83159711e-01] [0.00000000e+00 6.91093572e-01 8.83159711e-01] [1.16840289e-01 0.00000000e+00 3.08906428e-01] [1.16840289e-01 0.00000000e+00 6.91093572e-01] [8.83159711e-01 0.00000000e+00 3.08906428e-01] [8.83159711e-01 0.00000000e+00 6.91093572e-01] [3.08906428e-01 1.16840289e-01 2.85318691e-35] [6.91093572e-01 1.16840289e-01 1.42659345e-35] [3.08906428e-01 8.83159711e-01 2.28254952e-34] [6.91093572e-01 8.83159711e-01 1.90212460e-34] [8.08906428e-01 5.00000000e-01 3.83159711e-01] [1.91093572e-01 5.00000000e-01 3.83159711e-01] [8.08906428e-01 5.00000000e-01 6.16840289e-01] [1.91093572e-01 5.00000000e-01 6.16840289e-01] [5.00000000e-01 6.16840289e-01 1.91093572e-01] [5.00000000e-01 6.16840289e-01 8.08906428e-01] [5.00000000e-01 3.83159711e-01 1.91093572e-01] [5.00000000e-01 3.83159711e-01 8.08906428e-01] [6.16840289e-01 8.08906428e-01 5.00000000e-01] [6.16840289e-01 1.91093572e-01 5.00000000e-01] [3.83159711e-01 8.08906428e-01 5.00000000e-01] [3.83159711e-01 1.91093572e-01 5.00000000e-01]] cellpar = Cell([[10.125151321181649, -2.581854075465308e-32, -1.0794853852441068e-32], [-3.485428294313811e-32, 10.125151321181649, 2.709887760559712e-18], [1.1668555679242006e-32, 2.7098877605596928e-18, 10.125151321181649]]) forces = [[ 2.39710088e-65 5.56699092e-51 2.08003543e-32] [ 4.76310255e-65 -2.08003543e-32 -2.08003543e-32] [ 2.08003543e-32 -5.30396808e-65 -2.21761411e-65] [-2.08003543e-32 -5.56699092e-51 -2.08003543e-32] [-7.16020344e-65 2.08003543e-32 5.56699092e-51] [-2.08003543e-32 -2.08003543e-32 -5.56699092e-51] [-2.91087354e-10 -2.91087354e-10 -2.91087354e-10] [ 2.91087354e-10 2.91087354e-10 -2.91087354e-10] [ 2.91087354e-10 -2.91087354e-10 2.91087354e-10] [-2.91087354e-10 2.91087354e-10 2.91087354e-10] [-2.91087354e-10 -2.91087354e-10 2.91087354e-10] [ 2.91087354e-10 2.91087354e-10 2.91087354e-10] [-2.91087354e-10 2.91087354e-10 -2.91087354e-10] [ 2.91087354e-10 -2.91087354e-10 -2.91087354e-10] [ 2.91087354e-10 2.91087354e-10 2.91087354e-10] [-2.91087354e-10 -2.91087354e-10 2.91087354e-10] [-2.91087354e-10 2.91087354e-10 -2.91087354e-10] [ 2.91087354e-10 -2.91087354e-10 -2.91087354e-10] [ 2.91087354e-10 2.91087354e-10 -2.91087354e-10] [-2.91087354e-10 -2.91087354e-10 -2.91087354e-10] [ 2.91087354e-10 -2.91087354e-10 2.91087354e-10] [-2.91087354e-10 2.91087354e-10 2.91087354e-10] [-2.49604251e-31 3.09810045e-09 -7.49568230e-09] [-1.66402834e-31 -3.09810045e-09 -7.49568230e-09] [-1.66402834e-31 3.09810045e-09 7.49568230e-09] [-8.32014170e-32 -3.09810045e-09 7.49568230e-09] [-7.49568230e-09 8.28840430e-28 3.09810045e-09] [-7.49568230e-09 -8.29630844e-28 -3.09810045e-09] [ 7.49568230e-09 8.29298038e-28 3.09810045e-09] [ 7.49568230e-09 -8.29173236e-28 -3.09810045e-09] [ 3.09810045e-09 -7.49568230e-09 -2.00642989e-27] [-3.09810045e-09 -7.49568230e-09 -2.00634668e-27] [ 3.09810045e-09 7.49568230e-09 2.00601388e-27] [-3.09810045e-09 7.49568230e-09 2.00609708e-27] [ 3.09810045e-09 2.00647149e-27 7.49568230e-09] [-3.09810045e-09 2.00647149e-27 7.49568230e-09] [ 3.09810045e-09 -2.00613868e-27 -7.49568230e-09] [-3.09810045e-09 -2.00613868e-27 -7.49568230e-09] [ 2.22323862e-41 -7.49568230e-09 -3.09810045e-09] [ 2.93730908e-41 -7.49568230e-09 3.09810045e-09] [ 3.32805668e-31 7.49568230e-09 -3.09810045e-09] [ 3.32805668e-31 7.49568230e-09 3.09810045e-09] [-7.49568230e-09 3.09810045e-09 8.29173236e-28] [-7.49568230e-09 -3.09810045e-09 -8.29173236e-28] [ 7.49568230e-09 3.09810045e-09 8.29506042e-28] [ 7.49568230e-09 -3.09810045e-09 -8.28840430e-28]] stress = [4.80928238e-11 4.80928238e-11 4.80928238e-11 3.34365148e-28 8.01541763e-35 2.90619738e-52] energy per atom = -4.620447263588512 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0