element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_132_fil_n Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2344', '0.67521617', '0.26607133', '0.23651042', '0.0687953', '0.31384186'] 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. 0.5 0. ] [0.26607133 0.26607133 0. ] [0.23651042 0. 0.25 ] [0.0687953 0.31384186 0. ]] spacegroup = 132 cell = [[8.2344, 0, 0], [0, 8.2344, 0], [0, 0, 5.56]] ========================================= Step Time Energy fmax BFGS: 0 17:19:39 -151.776748 3.686708 BFGS: 1 17:19:39 -152.665951 2.572999 BFGS: 2 17:19:39 -153.298703 1.442946 BFGS: 3 17:19:39 -153.718703 0.953752 BFGS: 4 17:19:39 -153.925386 1.127854 BFGS: 5 17:19:39 -154.004706 1.201540 BFGS: 6 17:19:39 -154.134805 1.242679 BFGS: 7 17:19:39 -154.257574 1.239765 BFGS: 8 17:19:40 -154.376482 1.212238 BFGS: 9 17:19:40 -154.491423 1.169076 BFGS: 10 17:19:40 -154.601572 1.115271 BFGS: 11 17:19:40 -154.706059 1.053998 BFGS: 12 17:19:40 -154.804165 0.987413 BFGS: 13 17:19:40 -154.895365 0.917025 BFGS: 14 17:19:40 -154.979314 0.843905 BFGS: 15 17:19:40 -155.055812 0.768815 BFGS: 16 17:19:40 -155.124766 0.692301 BFGS: 17 17:19:40 -155.186161 0.614747 BFGS: 18 17:19:40 -155.240035 0.536423 BFGS: 19 17:19:40 -155.286460 0.457508 BFGS: 20 17:19:40 -155.325529 0.378106 BFGS: 21 17:19:40 -155.357351 0.298248 BFGS: 22 17:19:40 -155.382048 0.217877 BFGS: 23 17:19:40 -155.399755 0.136793 BFGS: 24 17:19:40 -155.410640 0.085033 BFGS: 25 17:19:40 -155.414974 0.061668 BFGS: 26 17:19:40 -155.415925 0.058940 BFGS: 27 17:19:40 -155.419063 0.068479 BFGS: 28 17:19:40 -155.419783 0.061581 BFGS: 29 17:19:40 -155.419977 0.049653 BFGS: 30 17:19:40 -155.420064 0.043541 BFGS: 31 17:19:40 -155.420343 0.034104 BFGS: 32 17:19:40 -155.420847 0.034948 BFGS: 33 17:19:40 -155.421764 0.057515 BFGS: 34 17:19:40 -155.422775 0.063089 BFGS: 35 17:19:40 -155.423386 0.041747 BFGS: 36 17:19:40 -155.423559 0.017037 BFGS: 37 17:19:40 -155.423594 0.004598 BFGS: 38 17:19:40 -155.423603 0.001595 BFGS: 39 17:19:40 -155.423604 0.000515 BFGS: 40 17:19:40 -155.423604 0.000081 BFGS: 41 17:19:40 -155.423604 0.000004 BFGS: 42 17:19:40 -155.423604 0.000000 BFGS: 43 17:19:40 -155.423604 0.000000 BFGS: 44 17:19:40 -155.423604 0.000000 Minimization converged after 44 steps. Maximum force component: 3.046500446010627e-09 eV/Angstrom Maximum stress component: 3.412221370323399e-11 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 = [[2.91949503e-52 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [3.63438205e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.55706402e-52 1.89036031e-48] [2.41318261e-01 2.41318261e-01 0.00000000e+00] [7.58681739e-01 7.58681739e-01 0.00000000e+00] [7.58681739e-01 2.41318261e-01 5.00000000e-01] [2.41318261e-01 7.58681739e-01 5.00000000e-01] [2.55932578e-01 0.00000000e+00 2.50000000e-01] [7.44067422e-01 0.00000000e+00 2.50000000e-01] [1.41237253e-37 2.55932578e-01 7.50000000e-01] [6.20679348e-36 7.44067422e-01 7.50000000e-01] [7.44067422e-01 0.00000000e+00 7.50000000e-01] [2.55932578e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 7.44067422e-01 2.50000000e-01] [0.00000000e+00 2.55932578e-01 2.50000000e-01] [6.51804469e-02 3.17898318e-01 4.25671299e-33] [9.34819553e-01 6.82101682e-01 0.00000000e+00] [6.82101682e-01 6.51804469e-02 5.00000000e-01] [3.17898318e-01 9.34819553e-01 5.00000000e-01] [9.34819553e-01 3.17898318e-01 5.00000000e-01] [6.51804469e-02 6.82101682e-01 5.00000000e-01] [3.17898318e-01 6.51804469e-02 2.79346790e-33] [6.82101682e-01 9.34819553e-01 0.00000000e+00]] cellpar = Cell([[8.582706563376025, -6.308368393801949e-36, 7.321112435818438e-32], [-2.0258373370941087e-36, 8.582706563376021, 3.415820197451253e-17], [-5.375983079011848e-32, 2.3135506404483334e-17, 5.791300315736811]]) 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] [-2.75469518e-09 -2.75469518e-09 -1.09634111e-26] [ 2.75469518e-09 2.75469518e-09 1.09633755e-26] [ 2.75469518e-09 -2.75469518e-09 -1.09633755e-26] [-2.75469518e-09 2.75469518e-09 1.09633933e-26] [-1.54177740e-10 1.15603396e-46 5.71066301e-31] [ 1.54177740e-10 -4.23160104e-31 -5.71066301e-31] [ 3.63916697e-47 -1.54177740e-10 -6.13609978e-28] [-2.11580052e-31 1.54177740e-10 6.13038911e-28] [ 1.54177740e-10 -1.08759385e-46 1.14213260e-30] [-1.54177740e-10 1.04196711e-46 -2.28426520e-30] [-3.63916697e-47 1.54177740e-10 6.14752110e-28] [ 3.63916697e-47 -1.54177740e-10 -6.13038911e-28] [ 3.04650045e-09 -4.22702505e-10 -1.68173712e-27] [-3.04650045e-09 4.22702505e-10 1.68230819e-27] [ 4.22702505e-10 3.04650045e-09 1.21244419e-26] [-4.22702505e-10 -3.04650045e-09 -1.21247274e-26] [-3.04650045e-09 -4.22702505e-10 -1.68230819e-27] [ 3.04650045e-09 4.22702505e-10 1.68259372e-27] [-4.22702505e-10 3.04650045e-09 1.21247274e-26] [ 4.22702505e-10 -3.04650045e-09 -1.21247274e-26]] stress = [ 3.41222137e-11 3.41222137e-11 1.59494350e-11 -1.04180662e-26 4.95963943e-34 -3.58169921e-50] energy per atom = -6.475983509282166 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0