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 12:25:41 -156.691964 2.911102 BFGS: 1 12:25:41 -157.442312 1.429091 BFGS: 2 12:25:41 -157.878284 1.070784 BFGS: 3 12:25:41 -158.111025 1.092007 BFGS: 4 12:25:42 -158.303005 0.990828 BFGS: 5 12:25:42 -158.437728 0.872502 BFGS: 6 12:25:42 -158.557891 0.734279 BFGS: 7 12:25:42 -158.659721 0.601837 BFGS: 8 12:25:42 -158.728645 0.468677 BFGS: 9 12:25:42 -158.764720 0.369194 BFGS: 10 12:25:42 -158.789970 0.407542 BFGS: 11 12:25:43 -158.833076 0.416849 BFGS: 12 12:25:43 -158.869771 0.347985 BFGS: 13 12:25:43 -158.899714 0.229919 BFGS: 14 12:25:43 -158.921766 0.231680 BFGS: 15 12:25:43 -158.936474 0.249628 BFGS: 16 12:25:43 -158.957933 0.249189 BFGS: 17 12:25:43 -158.980832 0.256803 BFGS: 18 12:25:44 -158.998347 0.185457 BFGS: 19 12:25:44 -159.003239 0.069636 BFGS: 20 12:25:44 -159.004194 0.053196 BFGS: 21 12:25:44 -159.004351 0.055934 BFGS: 22 12:25:44 -159.004487 0.055836 BFGS: 23 12:25:44 -159.004656 0.053551 BFGS: 24 12:25:44 -159.004917 0.049251 BFGS: 25 12:25:44 -159.005398 0.045869 BFGS: 26 12:25:45 -159.006256 0.058154 BFGS: 27 12:25:45 -159.007464 0.053118 BFGS: 28 12:25:45 -159.008612 0.045313 BFGS: 29 12:25:45 -159.009410 0.040254 BFGS: 30 12:25:45 -159.010119 0.046332 BFGS: 31 12:25:45 -159.011248 0.058103 BFGS: 32 12:25:45 -159.012801 0.067842 BFGS: 33 12:25:45 -159.014148 0.056867 BFGS: 34 12:25:46 -159.015097 0.025318 BFGS: 35 12:25:46 -159.015248 0.005007 BFGS: 36 12:25:46 -159.015258 0.000557 BFGS: 37 12:25:46 -159.015259 0.000091 BFGS: 38 12:25:46 -159.015259 0.000015 BFGS: 39 12:25:46 -159.015259 0.000003 BFGS: 40 12:25:46 -159.015259 0.000000 BFGS: 41 12:25:46 -159.015259 0.000000 BFGS: 42 12:25:47 -159.015259 0.000000 BFGS: 43 12:25:47 -159.015259 0.000000 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