element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP18_194_gh_h Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.216', '0.57073568', '0.76263657', '0.55845469'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.23736343 0.47472686 0.25 ] [0.44154531 0.88309062 0.25 ]] spacegroup = 194 cell = [[9.216, 0, 0], [-4.608, 7.9812901212774, 0], [0, 0, 5.2599]] ========================================= Step Time Energy fmax BFGS: 0 16:31:32 -117.355632 2.393522 BFGS: 1 16:31:32 -117.843294 1.452071 BFGS: 2 16:31:32 -118.121424 1.082472 BFGS: 3 16:31:32 -118.165926 0.995546 BFGS: 4 16:31:32 -118.234328 0.847325 BFGS: 5 16:31:32 -118.298936 0.721447 BFGS: 6 16:31:32 -118.363008 0.633301 BFGS: 7 16:31:32 -118.424470 0.558341 BFGS: 8 16:31:32 -118.480616 0.494300 BFGS: 9 16:31:32 -118.529025 0.416864 BFGS: 10 16:31:33 -118.567813 0.322829 BFGS: 11 16:31:33 -118.595606 0.216500 BFGS: 12 16:31:33 -118.611377 0.099608 BFGS: 13 16:31:33 -118.614746 0.021560 BFGS: 14 16:31:33 -118.614770 0.020561 BFGS: 15 16:31:33 -118.614803 0.016241 BFGS: 16 16:31:33 -118.614823 0.014045 BFGS: 17 16:31:33 -118.614909 0.018284 BFGS: 18 16:31:33 -118.615059 0.025958 BFGS: 19 16:31:33 -118.615325 0.029352 BFGS: 20 16:31:33 -118.615564 0.020402 BFGS: 21 16:31:33 -118.615660 0.006484 BFGS: 22 16:31:33 -118.615673 0.000831 BFGS: 23 16:31:33 -118.615673 0.000042 BFGS: 24 16:31:33 -118.615673 0.000007 BFGS: 25 16:31:33 -118.615673 0.000000 BFGS: 26 16:31:33 -118.615673 0.000000 BFGS: 27 16:31:33 -118.615673 0.000000 BFGS: 28 16:31:33 -118.615673 0.000000 Minimization converged after 28 steps. Maximum force component: 2.657819425116826e-09 eV/Angstrom Maximum stress component: 1.8710023213152995e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 9.44384653e-35 3.62065028e-55] [1.88585930e-16 5.00000000e-01 7.24130056e-55] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 9.45106809e-35 5.00000000e-01] [1.88585930e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.44884337e-01 4.89768673e-01 2.50000000e-01] [5.10231327e-01 7.55115663e-01 2.50000000e-01] [2.44884337e-01 7.55115663e-01 2.50000000e-01] [7.55115663e-01 5.10231327e-01 7.50000000e-01] [4.89768673e-01 2.44884337e-01 7.50000000e-01] [7.55115663e-01 2.44884337e-01 7.50000000e-01] [4.42985506e-01 8.85971013e-01 2.50000000e-01] [1.14028987e-01 5.57014494e-01 2.50000000e-01] [4.42985506e-01 5.57014494e-01 2.50000000e-01] [5.57014494e-01 1.14028987e-01 7.50000000e-01] [8.85971013e-01 4.42985506e-01 7.50000000e-01] [5.57014494e-01 4.42985506e-01 7.50000000e-01]] cellpar = Cell([[9.419349783055486, 1.9295583939795233e-18, -3.464992191062147e-39], [-4.709674891527743, 8.1573961992575, -1.5471561608010675e-38], [5.658625071758647e-38, -1.178182315560429e-36, 5.406739644949513]]) 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] [-4.79987611e-26 -5.90132451e-10 -5.55360095e-33] [ 5.11069694e-10 2.95066226e-10 5.55360095e-33] [-5.11069694e-10 2.95066226e-10 -2.67612375e-48] [ 4.79987611e-26 5.90132451e-10 5.55360095e-33] [-5.11069694e-10 -2.95066226e-10 -5.55360095e-33] [ 5.11069694e-10 -2.95066226e-10 4.34297052e-49] [-2.10611400e-25 -2.65781943e-09 -2.77680048e-31] [ 2.30173914e-09 1.32890971e-09 7.21968124e-31] [-2.30173914e-09 1.32890971e-09 -1.72161629e-31] [ 2.10611400e-25 2.65781943e-09 -5.60537672e-48] [-2.30173914e-09 -1.32890971e-09 3.64940372e-48] [ 2.30173914e-09 -1.32890971e-09 1.95597300e-48]] stress = [ 1.09540720e-11 1.09540720e-11 -1.87100232e-11 3.72625166e-34 7.46359222e-49 5.68786555e-27] energy per atom = -6.589759617643267 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0