element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_230_g_d Parameter names: ['a', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.224', '0.71763534'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.125 0.71763534 0.53236466] [0.375 0. 0.25 ]] spacegroup = 230 cell = [[10.224, 0, 0], [0, 10.224, 0], [0, 0, 10.224]] ========================================= Step Time Energy fmax BFGS: 0 16:00:36 -481.927076 0.320593 BFGS: 1 16:00:36 -481.976334 0.290568 BFGS: 2 16:00:36 -482.062778 0.174520 BFGS: 3 16:00:36 -482.064273 0.169082 BFGS: 4 16:00:36 -482.076082 0.135604 BFGS: 5 16:00:36 -482.091959 0.102869 BFGS: 6 16:00:36 -482.108579 0.100305 BFGS: 7 16:00:36 -482.125737 0.101859 BFGS: 8 16:00:36 -482.142616 0.096715 BFGS: 9 16:00:36 -482.158455 0.087937 BFGS: 10 16:00:37 -482.172531 0.073184 BFGS: 11 16:00:37 -482.183739 0.054107 BFGS: 12 16:00:37 -482.191274 0.031836 BFGS: 13 16:00:37 -482.194491 0.006447 BFGS: 14 16:00:37 -482.194566 0.001321 BFGS: 15 16:00:37 -482.194569 0.000703 BFGS: 16 16:00:37 -482.194570 0.000015 BFGS: 17 16:00:37 -482.194570 0.000001 BFGS: 18 16:00:37 -482.194570 0.000000 Minimization converged after 18 steps. Maximum force component: 4.3287597981661395e-09 eV/Angstrom Maximum stress component: 3.358673154510776e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 7.17869831e-01 5.32130169e-01] [3.75000000e-01 2.82130169e-01 3.21301693e-02] [8.75000000e-01 2.17869831e-01 9.67869831e-01] [6.25000000e-01 7.82130169e-01 4.67869831e-01] [5.32130169e-01 1.25000000e-01 7.17869831e-01] [3.21301693e-02 3.75000000e-01 2.82130169e-01] [9.67869831e-01 8.75000000e-01 2.17869831e-01] [4.67869831e-01 6.25000000e-01 7.82130169e-01] [7.17869831e-01 5.32130169e-01 1.25000000e-01] [2.82130169e-01 3.21301693e-02 3.75000000e-01] [2.17869831e-01 9.67869831e-01 8.75000000e-01] [7.82130169e-01 4.67869831e-01 6.25000000e-01] [4.67869831e-01 3.75000000e-01 7.17869831e-01] [3.21301693e-02 6.25000000e-01 2.17869831e-01] [9.67869831e-01 1.25000000e-01 2.82130169e-01] [5.32130169e-01 8.75000000e-01 7.82130169e-01] [8.75000000e-01 7.82130169e-01 5.32130169e-01] [1.25000000e-01 2.82130169e-01 9.67869831e-01] [6.25000000e-01 2.17869831e-01 3.21301693e-02] [3.75000000e-01 7.17869831e-01 4.67869831e-01] [2.82130169e-01 9.67869831e-01 1.25000000e-01] [7.82130169e-01 5.32130169e-01 8.75000000e-01] [7.17869831e-01 4.67869831e-01 3.75000000e-01] [2.17869831e-01 3.21301693e-02 6.25000000e-01] [8.75000000e-01 2.82130169e-01 4.67869831e-01] [6.25000000e-01 7.17869831e-01 9.67869831e-01] [1.25000000e-01 7.82130169e-01 3.21301693e-02] [3.75000000e-01 2.17869831e-01 5.32130169e-01] [4.67869831e-01 8.75000000e-01 2.82130169e-01] [9.67869831e-01 6.25000000e-01 7.17869831e-01] [3.21301693e-02 1.25000000e-01 7.82130169e-01] [5.32130169e-01 3.75000000e-01 2.17869831e-01] [2.82130169e-01 4.67869831e-01 8.75000000e-01] [7.17869831e-01 9.67869831e-01 6.25000000e-01] [7.82130169e-01 3.21301693e-02 1.25000000e-01] [2.17869831e-01 5.32130169e-01 3.75000000e-01] [3.75000000e-01 7.82130169e-01 9.67869831e-01] [1.25000000e-01 2.17869831e-01 4.67869831e-01] [6.25000000e-01 2.82130169e-01 5.32130169e-01] [8.75000000e-01 7.17869831e-01 3.21301693e-02] [9.67869831e-01 3.75000000e-01 7.82130169e-01] [4.67869831e-01 1.25000000e-01 2.17869831e-01] [5.32130169e-01 6.25000000e-01 2.82130169e-01] [3.21301693e-02 8.75000000e-01 7.17869831e-01] [7.82130169e-01 9.67869831e-01 3.75000000e-01] [2.17869831e-01 4.67869831e-01 1.25000000e-01] [2.82130169e-01 5.32130169e-01 6.25000000e-01] [7.17869831e-01 3.21301693e-02 8.75000000e-01] [3.75000000e-01 1.00000000e+00 2.50000000e-01] [1.25000000e-01 1.00000000e+00 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 8.68719112e-17] [7.50000000e-01 1.25000000e-01 8.68719112e-17] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [1.00000000e+00 2.50000000e-01 3.75000000e-01] [1.00000000e+00 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [7.50000000e-01 6.25000000e-01 1.73743822e-16] [7.50000000e-01 3.75000000e-01 5.00000000e-01] [2.50000000e-01 8.75000000e-01 1.73743822e-16] [2.50000000e-01 1.25000000e-01 5.00000000e-01] [1.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 1.00000000e+00 2.50000000e-01] [3.75000000e-01 5.00000000e-01 7.50000000e-01] [6.25000000e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 2.50000000e-01 8.75000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [1.00000000e+00 7.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01]] cellpar = Cell([[10.2972964911744, 8.770150643374421e-33, -6.602665245468078e-33], [1.2419629296317828e-32, 10.2972964911744, -3.231447299629885e-19], [6.435710601734182e-33, -3.2314472996299074e-19, 10.2972964911744]]) forces = [[-1.60770373e-30 4.32875980e-09 -4.32875980e-09] [-7.92637537e-42 -4.32875980e-09 -4.32875980e-09] [-3.38463943e-31 4.32875980e-09 4.32875980e-09] [ 2.75001954e-31 -4.32875980e-09 4.32875980e-09] [-4.32875980e-09 -1.36689186e-28 4.32875980e-09] [-4.32875980e-09 1.35419946e-28 -4.32875980e-09] [ 4.32875980e-09 -1.36435338e-28 4.32875980e-09] [ 4.32875980e-09 1.35504562e-28 -4.32875980e-09] [ 4.32875980e-09 -4.32875980e-09 1.36139182e-28] [-4.32875980e-09 -4.32875980e-09 1.36519954e-28] [ 4.32875980e-09 4.32875980e-09 -1.36139182e-28] [-4.32875980e-09 4.32875980e-09 -1.36096874e-28] [ 4.32875980e-09 -1.36604570e-28 4.32875980e-09] [-4.32875980e-09 -1.35843026e-28 4.32875980e-09] [ 4.32875980e-09 1.35927642e-28 -4.32875980e-09] [-4.32875980e-09 1.35927642e-28 -4.32875980e-09] [-8.46159858e-32 -4.32875980e-09 -4.32875980e-09] [ 1.53366474e-31 -4.32875980e-09 4.32875980e-09] [-1.35385577e-30 4.32875980e-09 -4.32875980e-09] [-6.76927886e-31 4.32875980e-09 4.32875980e-09] [-4.32875980e-09 4.32875980e-09 -1.35843026e-28] [-4.32875980e-09 -4.32875980e-09 1.36596637e-28] [ 4.32875980e-09 4.32875980e-09 -1.35673794e-28] [ 4.32875980e-09 -4.32875980e-09 1.35673794e-28] [ 1.69231971e-30 -4.32875980e-09 4.32875980e-09] [-2.17886163e-30 4.32875980e-09 4.32875980e-09] [ 6.71639387e-31 -4.32875980e-09 -4.32875980e-09] [-3.38463943e-31 4.32875980e-09 -4.32875980e-09] [ 4.32875980e-09 1.36646878e-28 -4.32875980e-09] [ 4.32875980e-09 -1.35673794e-28 4.32875980e-09] [-4.32875980e-09 1.35504562e-28 -4.32875980e-09] [-4.32875980e-09 -1.36943034e-28 4.32875980e-09] [-4.32875980e-09 4.32875980e-09 -1.35166098e-28] [ 4.32875980e-09 4.32875980e-09 -1.36266106e-28] [-4.32875980e-09 -4.32875980e-09 1.36012258e-28] [ 4.32875980e-09 -4.32875980e-09 1.34150706e-28] [ 3.38463943e-31 -4.32875980e-09 4.32875980e-09] [ 1.39616376e-30 4.32875980e-09 4.32875980e-09] [ 4.23079929e-31 -4.32875980e-09 -4.32875980e-09] [-2.79232753e-30 4.32875980e-09 -4.32875980e-09] [ 4.32875980e-09 1.35843026e-28 -4.32875980e-09] [ 4.32875980e-09 -1.34319938e-28 4.32875980e-09] [-4.32875980e-09 1.37091112e-28 -4.32875980e-09] [-4.32875980e-09 -1.36995919e-28 4.32875980e-09] [-4.32875980e-09 4.32875980e-09 -1.34658402e-28] [ 4.32875980e-09 4.32875980e-09 -1.36096874e-28] [-4.32875980e-09 -4.32875980e-09 1.35843026e-28] [ 4.32875980e-09 -4.32875980e-09 1.34743018e-28] [ 2.03078366e-30 1.69231971e-31 -9.51929840e-31] [ 1.65001172e-30 3.38463943e-31 5.07695914e-31] [ 1.43847176e-30 5.50003907e-31 4.23079929e-31] [-1.52374881e-30 -1.52308774e-30 -8.46159857e-31] [-1.16346980e-30 1.69231971e-31 -1.43847176e-30] [-1.43847176e-30 6.76927886e-31 2.49617158e-30] [ 3.38463943e-31 5.92311900e-31 1.10000781e-30] [-4.23079929e-31 -5.07695914e-31 -5.50003907e-31] [ 1.26923979e-31 -6.61062389e-31 1.69231971e-31] [-9.30775843e-31 -8.46159857e-32 5.92311900e-31] [-3.38463943e-31 2.53847957e-31 3.38463943e-31] [-1.52308774e-30 -7.61543872e-31 -6.76927886e-31] [ 1.43847176e-30 -6.55773890e-31 1.73462771e-30] [ 1.35385577e-30 5.92311900e-31 -1.69231971e-30] [ 1.10000781e-30 -2.03078366e-30 2.53847957e-31] [-2.96155950e-31 -6.76927886e-31 2.96155950e-31] [ 3.23259508e-31 5.07695914e-31 -5.07695914e-31] [-1.48077975e-30 1.10000781e-30 1.14760431e-30] [ 6.76927886e-31 8.46159857e-32 1.69231971e-30] [ 3.21540746e-30 1.18462380e-30 1.43847176e-30] [ 1.01539183e-30 8.46159857e-31 -6.76927886e-31] [ 5.92311900e-31 5.07695914e-31 -6.76927886e-31] [ 2.53847957e-31 -9.51929840e-31 -6.76927886e-31] [ 8.46159857e-31 2.53847957e-31 6.02888898e-31]] stress = [-3.35867315e-10 -3.35867315e-10 -3.35867315e-10 -2.06926820e-28 -7.74966207e-35 -1.17365517e-52] energy per atom = -6.697146811510837 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0