element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI48_206_ad_c Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.5832', '0.60767507', '0.17528056'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.17528056 0. 0.25 ] [0.10767507 0.10767507 0.10767507]] spacegroup = 206 cell = [[8.5832, 0, 0], [0, 8.5832, 0], [0, 0, 8.5832]] ========================================= Step Time Energy fmax BFGS: 0 19:32:41 -317.137311 2.2898 BFGS: 1 19:32:42 -318.059496 0.3767 BFGS: 2 19:32:42 -318.107872 0.4081 BFGS: 3 19:32:42 -318.162292 0.4603 BFGS: 4 19:32:42 -318.221139 0.5257 BFGS: 5 19:32:42 -318.264644 0.5665 BFGS: 6 19:32:42 -318.304552 0.5758 BFGS: 7 19:32:42 -318.353848 0.5633 BFGS: 8 19:32:42 -318.406158 0.5418 BFGS: 9 19:32:42 -318.460883 0.5163 BFGS: 10 19:32:42 -318.516815 0.5353 BFGS: 11 19:32:42 -318.572828 0.5473 BFGS: 12 19:32:42 -318.627923 0.5436 BFGS: 13 19:32:42 -318.681247 0.5284 BFGS: 14 19:32:42 -318.732100 0.5048 BFGS: 15 19:32:42 -318.779935 0.4750 BFGS: 16 19:32:42 -318.824347 0.4408 BFGS: 17 19:32:42 -318.865044 0.4034 BFGS: 18 19:32:42 -318.901821 0.3637 BFGS: 19 19:32:42 -318.934543 0.3223 BFGS: 20 19:32:42 -318.963124 0.2799 BFGS: 21 19:32:42 -318.987511 0.2366 BFGS: 22 19:32:42 -319.007677 0.1928 BFGS: 23 19:32:42 -319.023613 0.1486 BFGS: 24 19:32:42 -319.035321 0.1042 BFGS: 25 19:32:42 -319.042810 0.0595 BFGS: 26 19:32:42 -319.046096 0.0144 BFGS: 27 19:32:42 -319.046264 0.0012 BFGS: 28 19:32:42 -319.046264 0.0008 BFGS: 29 19:32:42 -319.046264 0.0000 BFGS: 30 19:32:42 -319.046264 0.0000 BFGS: 31 19:32:42 -319.046264 0.0000 BFGS: 32 19:32:42 -319.046264 0.0000 BFGS: 33 19:32:42 -319.046264 0.0000 Minimization converged after 33 steps. Maximum force component: 2.4883018978627555e-09 eV/Angstrom Maximum stress component: 1.2004099688648935e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 9.50432542e-54 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 9.50432542e-54 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [1.62254193e-01 5.73513041e-34 2.50000000e-01] [3.37745807e-01 5.73421129e-34 7.50000000e-01] [8.37745807e-01 5.00000000e-01 2.50000000e-01] [6.62254193e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 1.62254193e-01 1.55733851e-36] [7.50000000e-01 3.37745807e-01 0.00000000e+00] [2.50000000e-01 8.37745807e-01 5.00000000e-01] [7.50000000e-01 6.62254193e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 1.62254193e-01] [0.00000000e+00 7.50000000e-01 3.37745807e-01] [5.00000000e-01 2.50000000e-01 8.37745807e-01] [5.00000000e-01 7.50000000e-01 6.62254193e-01] [8.37745807e-01 0.00000000e+00 7.50000000e-01] [6.62254193e-01 0.00000000e+00 2.50000000e-01] [1.62254193e-01 5.00000000e-01 7.50000000e-01] [3.37745807e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 8.37745807e-01 5.14492463e-37] [2.50000000e-01 6.62254193e-01 0.00000000e+00] [7.50000000e-01 1.62254193e-01 5.00000000e-01] [2.50000000e-01 3.37745807e-01 5.00000000e-01] [1.84008435e-35 7.50000000e-01 8.37745807e-01] [2.60570590e-34 2.50000000e-01 6.62254193e-01] [5.00000000e-01 7.50000000e-01 1.62254193e-01] [5.00000000e-01 2.50000000e-01 3.37745807e-01] [1.07347483e-01 1.07347483e-01 1.07347483e-01] [3.92652517e-01 8.92652517e-01 6.07347483e-01] [8.92652517e-01 6.07347483e-01 3.92652517e-01] [6.07347483e-01 3.92652517e-01 8.92652517e-01] [6.07347483e-01 6.07347483e-01 6.07347483e-01] [8.92652517e-01 3.92652517e-01 1.07347483e-01] [3.92652517e-01 1.07347483e-01 8.92652517e-01] [1.07347483e-01 8.92652517e-01 3.92652517e-01] [8.92652517e-01 8.92652517e-01 8.92652517e-01] [6.07347483e-01 1.07347483e-01 3.92652517e-01] [1.07347483e-01 3.92652517e-01 6.07347483e-01] [3.92652517e-01 6.07347483e-01 1.07347483e-01] [3.92652517e-01 3.92652517e-01 3.92652517e-01] [1.07347483e-01 6.07347483e-01 8.92652517e-01] [6.07347483e-01 8.92652517e-01 1.07347483e-01] [8.92652517e-01 1.07347483e-01 6.07347483e-01]] cellpar = Cell([[8.78798794639056, 3.3840301093963433e-37, 0.0], [-1.0700123317049785e-36, 8.78798794639056, 0.0], [0.0, 0.0, 8.78798794639056]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.48830190e-09 -2.88854172e-31 -2.16640629e-31] [ 2.48830190e-09 -1.44427086e-31 1.44427086e-31] [ 2.48830190e-09 -2.88854172e-31 0.00000000e+00] [-2.48830190e-09 6.49921887e-31 8.12402359e-32] [ 3.02971935e-46 -2.48830190e-09 2.88854172e-31] [-2.88854172e-31 2.48830190e-09 -2.88854172e-31] [-1.44427086e-31 2.48830190e-09 1.44427086e-31] [-5.77708344e-31 -2.48830190e-09 2.88854172e-31] [ 1.44427086e-31 5.56151887e-69 -2.48830190e-09] [-1.44427086e-31 -1.44427086e-31 2.48830190e-09] [ 3.61067715e-31 7.22135430e-32 2.48830190e-09] [ 2.88854172e-31 -5.77708344e-31 -2.48830190e-09] [ 2.48830190e-09 -1.26373700e-31 3.61067715e-31] [-2.48830190e-09 -5.77708344e-31 -2.88854172e-31] [-2.48830190e-09 -9.58181622e-47 2.88854172e-31] [ 2.48830190e-09 2.16640629e-31 -7.22135430e-32] [ 2.88854172e-31 2.48830190e-09 -2.88854172e-31] [ 3.02971935e-46 -2.48830190e-09 -2.88854172e-31] [-5.77708344e-31 -2.48830190e-09 -2.88854172e-31] [-8.66562516e-31 2.48830190e-09 0.00000000e+00] [-1.44427086e-31 2.88854172e-31 2.48830190e-09] [-1.44427086e-31 -1.44427086e-31 -2.48830190e-09] [ 3.61067715e-32 7.22135430e-32 -2.48830190e-09] [-5.77708344e-31 -8.66562516e-31 2.48830190e-09] [ 2.00728421e-09 2.00728421e-09 2.00728421e-09] [-2.00728421e-09 -2.00728421e-09 2.00728421e-09] [-2.00728421e-09 2.00728421e-09 -2.00728421e-09] [ 2.00728421e-09 -2.00728421e-09 -2.00728421e-09] [ 2.00728421e-09 2.00728421e-09 2.00728421e-09] [-2.00728421e-09 -2.00728421e-09 2.00728421e-09] [-2.00728421e-09 2.00728421e-09 -2.00728421e-09] [ 2.00728421e-09 -2.00728421e-09 -2.00728421e-09] [-2.00728421e-09 -2.00728421e-09 -2.00728421e-09] [ 2.00728421e-09 2.00728421e-09 -2.00728421e-09] [ 2.00728421e-09 -2.00728421e-09 2.00728421e-09] [-2.00728421e-09 2.00728421e-09 2.00728421e-09] [-2.00728421e-09 -2.00728421e-09 -2.00728421e-09] [ 2.00728421e-09 2.00728421e-09 -2.00728421e-09] [ 2.00728421e-09 -2.00728421e-09 2.00728421e-09] [-2.00728421e-09 2.00728421e-09 2.00728421e-09]] stress = [-1.20040997e-10 -1.20040997e-10 -1.20040997e-10 0.00000000e+00 0.00000000e+00 -3.92245814e-63] energy per atom = -6.646797169269728 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0