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 16:24:04 -481.927076 0.320593 BFGS: 1 16:24:04 -481.976334 0.290568 BFGS: 2 16:24:04 -482.062778 0.174520 BFGS: 3 16:24:05 -482.064273 0.169082 BFGS: 4 16:24:05 -482.076082 0.135604 BFGS: 5 16:24:05 -482.091959 0.102869 BFGS: 6 16:24:05 -482.108579 0.100305 BFGS: 7 16:24:05 -482.125737 0.101859 BFGS: 8 16:24:05 -482.142616 0.096715 BFGS: 9 16:24:05 -482.158455 0.087937 BFGS: 10 16:24:05 -482.172531 0.073184 BFGS: 11 16:24:05 -482.183739 0.054107 BFGS: 12 16:24:05 -482.191274 0.031836 BFGS: 13 16:24:05 -482.194491 0.006447 BFGS: 14 16:24:05 -482.194566 0.001321 BFGS: 15 16:24:05 -482.194569 0.000703 BFGS: 16 16:24:05 -482.194570 0.000015 BFGS: 17 16:24:05 -482.194570 0.000001 BFGS: 18 16:24:05 -482.194570 0.000000 Minimization converged after 18 steps. Maximum force component: 4.3287566255737416e-09 eV/Angstrom Maximum stress component: 3.358675515208842e-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([[10.297296491174398, 2.1215733106353175e-32, -1.5148518617885483e-32], [2.6360590227939865e-32, 10.297296491174398, -6.523926153788357e-20], [1.6432729174807496e-32, -6.523926153790744e-20, 10.297296491174398]]) forces = [[ 9.73083836e-31 4.32875663e-09 -4.32875663e-09] [ 4.06156732e-30 -4.32875663e-09 -4.32875663e-09] [-2.03078366e-30 4.32875663e-09 4.32875663e-09] [-8.46159857e-31 -4.32875663e-09 4.32875663e-09] [-4.32875663e-09 -2.84405403e-29 4.32875663e-09] [-4.32875663e-09 2.70866846e-29 -4.32875663e-09] [ 4.32875663e-09 -2.11212576e-29 4.32875663e-09] [ 4.32875663e-09 2.81020764e-29 -4.32875663e-09] [ 4.32875663e-09 -4.32875663e-09 2.64520647e-29] [-4.32875663e-09 -4.32875663e-09 2.58174448e-29] [ 4.32875663e-09 4.32875663e-09 -2.66636046e-29] [-4.32875663e-09 4.32875663e-09 -2.72559165e-29] [ 4.32875663e-09 -2.51405169e-29 4.32875663e-09] [-4.32875663e-09 -2.89482363e-29 4.32875663e-09] [ 4.32875663e-09 2.81020764e-29 -4.32875663e-09] [-4.32875663e-09 2.34481972e-29 -4.32875663e-09] [-2.25290062e-30 -4.32875663e-09 -4.32875663e-09] [ 2.53847957e-31 -4.32875663e-09 4.32875663e-09] [ 1.86155169e-30 4.32875663e-09 -4.32875663e-09] [-3.04617549e-30 4.32875663e-09 4.32875663e-09] [-4.32875663e-09 4.32875663e-09 -2.69174526e-29] [-4.32875663e-09 -4.32875663e-09 2.30251173e-29] [ 4.32875663e-09 4.32875663e-09 -2.42943570e-29] [ 4.32875663e-09 -4.32875663e-09 2.71713006e-29] [ 5.18272913e-31 -4.32875663e-09 4.32875663e-09] [-1.18462380e-30 4.32875663e-09 4.32875663e-09] [ 1.52308774e-30 -4.32875663e-09 -4.32875663e-09] [-3.38463943e-31 4.32875663e-09 -4.32875663e-09] [ 4.32875663e-09 2.75943805e-29 -4.32875663e-09] [ 4.32875663e-09 -2.79328444e-29 4.32875663e-09] [-4.32875663e-09 2.64097567e-29 -4.32875663e-09] [-4.32875663e-09 -2.71289926e-29 4.32875663e-09] [-4.32875663e-09 4.32875663e-09 -2.64097567e-29] [ 4.32875663e-09 4.32875663e-09 -2.74674565e-29] [-4.32875663e-09 -4.32875663e-09 2.75943805e-29] [ 4.32875663e-09 -4.32875663e-09 2.71713006e-29] [ 3.38463943e-31 -4.32875663e-09 4.32875663e-09] [-5.50003907e-31 4.32875663e-09 4.32875663e-09] [ 1.88270568e-30 -4.32875663e-09 -4.32875663e-09] [ 1.82453219e-30 4.32875663e-09 -4.32875663e-09] [ 4.32875663e-09 2.77636125e-29 -4.32875663e-09] [ 4.32875663e-09 -2.75943805e-29 4.32875663e-09] [-4.32875663e-09 2.67059126e-29 -4.32875663e-09] [-4.32875663e-09 -2.62405247e-29 4.32875663e-09] [-4.32875663e-09 4.32875663e-09 -2.70866846e-29] [ 4.32875663e-09 4.32875663e-09 -2.90328522e-29] [-4.32875663e-09 -4.32875663e-09 2.65789887e-29] [ 4.32875663e-09 -4.32875663e-09 2.79328444e-29] [-6.52641788e-64 -6.76927886e-31 6.76927886e-31] [-2.70771154e-30 5.07695914e-31 -1.69231971e-31] [-2.48403773e-63 -4.23079929e-32 -1.48871250e-30] [-4.06156732e-30 -1.69231971e-31 -3.38463943e-31] [ 6.76927886e-31 1.69231971e-30 -4.23079929e-31] [-1.43847176e-30 -1.01539183e-30 -6.31975644e-31] [-1.69231971e-31 -1.48077975e-30 1.69231971e-31] [-8.35582859e-31 5.07695914e-30 -6.61062389e-32] [-7.72120870e-31 9.30775843e-31 1.22693179e-30] [ 8.46159857e-32 -4.65387922e-31 -1.18462380e-30] [-3.38463943e-31 -1.22693179e-30 -1.69231971e-30] [-2.53847957e-31 -1.01539183e-30 5.75388703e-30] [-1.77693570e-30 -2.28463162e-30 -1.48077975e-30] [ 6.76927886e-31 2.87694352e-30 1.69231971e-31] [ 1.18462380e-30 -2.58078757e-30 1.69231971e-30] [-1.01539183e-30 3.38463943e-31 5.65869405e-31] [ 8.46159857e-32 9.30775843e-31 -3.38463943e-31] [ 2.53847957e-30 1.35385577e-30 2.53847957e-31] [-1.35385577e-30 -6.76927886e-31 1.01539183e-30] [-6.34619893e-32 -1.26923979e-30 -1.35385577e-30] [ 5.50003907e-31 -1.69231971e-31 -5.07695914e-30] [ 8.46159857e-31 -1.10000781e-30 3.02766574e-31] [-1.20577780e-30 -5.07695914e-31 -2.15770764e-30] [ 8.46159857e-31 -3.38463943e-31 4.23079929e-31]] stress = [-3.35867552e-10 -3.35867552e-10 -3.35867552e-10 -2.83987513e-27 1.85991890e-33 -5.68989128e-51] energy per atom = -6.697146811510841 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0