element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_118_fhi_i Parameter names: ['a', 'c/a', 'x1', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.915', '1.0338539', '0.83964418', '0.95068292', '0.68275785', '0.34183091', '0.081462807', '0.79449997', '0.54889227', '0.051993972'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.83964418 0.66035582 0.25 ] [0. 0.5 0.95068292] [0.68275785 0.34183091 0.08146281] [0.79449997 0.54889227 0.05199397]] spacegroup = 118 cell = [[6.915, 0, 0], [0, 6.915, 0], [0, 0, 7.1491]] ========================================= Step Time Energy fmax BFGS: 0 15:42:26 -156.691964 2.9111 BFGS: 1 15:42:26 -157.442312 1.4291 BFGS: 2 15:42:26 -157.878284 1.0708 BFGS: 3 15:42:26 -158.111025 1.0920 BFGS: 4 15:42:26 -158.303005 0.9908 BFGS: 5 15:42:26 -158.437728 0.8725 BFGS: 6 15:42:26 -158.557891 0.7343 BFGS: 7 15:42:26 -158.659721 0.6018 BFGS: 8 15:42:26 -158.728645 0.4687 BFGS: 9 15:42:26 -158.764720 0.3692 BFGS: 10 15:42:27 -158.789970 0.4075 BFGS: 11 15:42:27 -158.833076 0.4168 BFGS: 12 15:42:27 -158.869771 0.3480 BFGS: 13 15:42:27 -158.899714 0.2299 BFGS: 14 15:42:27 -158.921766 0.2317 BFGS: 15 15:42:27 -158.936474 0.2496 BFGS: 16 15:42:27 -158.957933 0.2492 BFGS: 17 15:42:27 -158.980832 0.2568 BFGS: 18 15:42:27 -158.998347 0.1855 BFGS: 19 15:42:27 -159.003239 0.0696 BFGS: 20 15:42:27 -159.004194 0.0532 BFGS: 21 15:42:27 -159.004351 0.0559 BFGS: 22 15:42:27 -159.004487 0.0558 BFGS: 23 15:42:27 -159.004656 0.0536 BFGS: 24 15:42:27 -159.004917 0.0493 BFGS: 25 15:42:27 -159.005398 0.0459 BFGS: 26 15:42:27 -159.006256 0.0582 BFGS: 27 15:42:27 -159.007464 0.0531 BFGS: 28 15:42:27 -159.008612 0.0453 BFGS: 29 15:42:27 -159.009410 0.0403 BFGS: 30 15:42:27 -159.010119 0.0463 BFGS: 31 15:42:27 -159.011248 0.0581 BFGS: 32 15:42:27 -159.012801 0.0678 BFGS: 33 15:42:27 -159.014148 0.0569 BFGS: 34 15:42:27 -159.015097 0.0253 BFGS: 35 15:42:27 -159.015248 0.0050 BFGS: 36 15:42:27 -159.015258 0.0006 BFGS: 37 15:42:27 -159.015259 0.0001 BFGS: 38 15:42:27 -159.015259 0.0000 BFGS: 39 15:42:27 -159.015259 0.0000 BFGS: 40 15:42:27 -159.015259 0.0000 BFGS: 41 15:42:27 -159.015259 0.0000 BFGS: 42 15:42:27 -159.015259 0.0000 BFGS: 43 15:42:27 -159.015259 0.0000 Minimization converged after 43 steps. Maximum force component: 4.4225610465464796e-09 eV/Angstrom Maximum stress component: 1.523043550348564e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.29417686e-01 6.70582314e-01 2.50000000e-01] [1.70582314e-01 3.29417686e-01 2.50000000e-01] [6.70582314e-01 1.70582314e-01 7.50000000e-01] [3.29417686e-01 8.29417686e-01 7.50000000e-01] [0.00000000e+00 5.00000000e-01 9.75980255e-01] [5.00000000e-01 3.08593750e-33 2.40197454e-02] [5.00000000e-01 1.08167575e-32 4.75980255e-01] [0.00000000e+00 5.00000000e-01 5.24019745e-01] [6.81314797e-01 3.50251845e-01 7.07227878e-02] [3.18685203e-01 6.49748155e-01 7.07227878e-02] [3.50251845e-01 3.18685203e-01 9.29277212e-01] [6.49748155e-01 6.81314797e-01 9.29277212e-01] [1.81314797e-01 1.49748155e-01 5.70722788e-01] [8.18685203e-01 8.50251845e-01 5.70722788e-01] [8.50251845e-01 1.81314797e-01 4.29277212e-01] [1.49748155e-01 8.18685203e-01 4.29277212e-01] [7.91732965e-01 5.50739410e-01 5.48013279e-02] [2.08267035e-01 4.49260590e-01 5.48013279e-02] [5.50739410e-01 2.08267035e-01 9.45198672e-01] [4.49260590e-01 7.91732965e-01 9.45198672e-01] [2.91732965e-01 9.49260590e-01 5.54801328e-01] [7.08267035e-01 5.07394102e-02 5.54801328e-01] [5.07394102e-02 2.91732965e-01 4.45198672e-01] [9.49260590e-01 7.08267035e-01 4.45198672e-01]] cellpar = Cell([[7.15763331619468, 2.2516620586941762e-35, -1.4645266080304208e-36], [-4.0471697277184567e-35, 7.157633316194681, 3.0158941859349288e-18], [5.404968057446178e-35, 3.0714675395384295e-18, 7.067319220020365]]) forces = [[ 1.57231918e-09 -1.57231918e-09 -6.62502262e-28] [-1.57231918e-09 1.57231918e-09 6.62502262e-28] [-1.57231918e-09 -1.57231918e-09 -6.61805371e-28] [ 1.57231918e-09 1.57231918e-09 6.65289828e-28] [-1.41159427e-30 1.57081618e-27 3.61275876e-09] [-2.76297774e-44 -1.57011038e-27 -3.61275876e-09] [ 2.76297774e-44 1.57046328e-27 3.61275876e-09] [-2.76297774e-44 -1.57011038e-27 -3.61275876e-09] [-2.05976444e-09 -1.05416815e-09 -2.12971250e-09] [ 2.05976444e-09 1.05416815e-09 -2.12971250e-09] [-1.05416815e-09 2.05976444e-09 2.12971250e-09] [ 1.05416815e-09 -2.05976444e-09 2.12971250e-09] [-2.05976444e-09 1.05416815e-09 -2.12971250e-09] [ 2.05976444e-09 -1.05416815e-09 -2.12971250e-09] [-1.05416815e-09 -2.05976444e-09 2.12971250e-09] [ 1.05416815e-09 2.05976444e-09 2.12971250e-09] [ 3.44167141e-10 1.13015777e-09 -4.42256105e-09] [-3.44167141e-10 -1.13015777e-09 -4.42256105e-09] [ 1.13015777e-09 -3.44167141e-10 4.42256105e-09] [-1.13015777e-09 3.44167141e-10 4.42256105e-09] [ 3.44167141e-10 -1.13015777e-09 -4.42256105e-09] [-3.44167141e-10 1.13015777e-09 -4.42256105e-09] [ 1.13015777e-09 3.44167141e-10 4.42256105e-09] [-1.13015777e-09 -3.44167141e-10 4.42256105e-09]] stress = [ 1.52304355e-10 1.52304355e-10 2.95568228e-11 3.30887760e-26 -9.44421129e-46 -3.86048511e-61] energy per atom = -6.625635782769387 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0