element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_68_cegh_i Parameter names: ['a', 'b/a', 'c/a', 'x2', 'z3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8695', '1.0720249', '1.4377025', '0.71230122', '0.13608551', '0.87332086', '0.69524043', '0.81421574', '0.12862622'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0. 0.25 ] [0.21230122 0. 0. ] [0. 0. 0.61391449] [0.25 0.25 0.62332086] [0.69524043 0.06421574 0.87862622]] spacegroup = 68 cell = [[7.8695, 0, 0], [0, 8.4363, 0], [0, 0, 11.314]] ========================================= Step Time Energy fmax BFGS: 0 16:08:02 -350.667808 1.866717 BFGS: 1 16:08:02 -351.120518 0.875041 BFGS: 2 16:08:03 -351.248453 0.345667 BFGS: 3 16:08:04 -351.285594 0.303785 BFGS: 4 16:08:05 -351.324721 0.301652 BFGS: 5 16:08:05 -351.329600 0.285539 BFGS: 6 16:08:06 -351.334138 0.264383 BFGS: 7 16:08:07 -351.338875 0.243896 BFGS: 8 16:08:08 -351.346602 0.214240 BFGS: 9 16:08:08 -351.356843 0.178943 BFGS: 10 16:08:08 -351.367301 0.163603 BFGS: 11 16:08:08 -351.377857 0.156960 BFGS: 12 16:08:08 -351.387906 0.164634 BFGS: 13 16:08:09 -351.396843 0.157477 BFGS: 14 16:08:09 -351.404179 0.134492 BFGS: 15 16:08:09 -351.409539 0.135009 BFGS: 16 16:08:09 -351.412321 0.140820 BFGS: 17 16:08:09 -351.413702 0.138378 BFGS: 18 16:08:09 -351.415256 0.129318 BFGS: 19 16:08:09 -351.416255 0.120721 BFGS: 20 16:08:09 -351.418071 0.105334 BFGS: 21 16:08:09 -351.421418 0.087154 BFGS: 22 16:08:09 -351.426185 0.116721 BFGS: 23 16:08:09 -351.430818 0.117343 BFGS: 24 16:08:10 -351.434953 0.092450 BFGS: 25 16:08:10 -351.437578 0.045845 BFGS: 26 16:08:10 -351.437885 0.041769 BFGS: 27 16:08:10 -351.437991 0.040782 BFGS: 28 16:08:10 -351.438102 0.040427 BFGS: 29 16:08:10 -351.438366 0.039819 BFGS: 30 16:08:10 -351.438988 0.047674 BFGS: 31 16:08:10 -351.440368 0.072520 BFGS: 32 16:08:10 -351.442115 0.082603 BFGS: 33 16:08:11 -351.443723 0.078328 BFGS: 34 16:08:11 -351.445160 0.064746 BFGS: 35 16:08:11 -351.446284 0.044019 BFGS: 36 16:08:11 -351.446924 0.016618 BFGS: 37 16:08:11 -351.447001 0.002200 BFGS: 38 16:08:11 -351.447003 0.000577 BFGS: 39 16:08:12 -351.447004 0.000030 BFGS: 40 16:08:12 -351.447004 0.000007 BFGS: 41 16:08:13 -351.447004 0.000003 BFGS: 42 16:08:13 -351.447004 0.000000 BFGS: 43 16:08:13 -351.447004 0.000000 BFGS: 44 16:08:14 -351.447004 0.000000 BFGS: 45 16:08:14 -351.447004 0.000000 Minimization converged after 45 steps. Maximum force component: 5.8034142917976725e-09 eV/Angstrom Maximum stress component: 8.580046474979392e-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', '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'] basis = [[2.50000000e-01 0.00000000e+00 2.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 3.89563420e-35 7.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 5.47309782e-36 2.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 4.83083852e-36 7.50000000e-01] [2.27906069e-01 0.00000000e+00 0.00000000e+00] [2.72093931e-01 5.00000000e-01 0.00000000e+00] [7.72093931e-01 1.33126480e-36 0.00000000e+00] [7.27906069e-01 5.00000000e-01 0.00000000e+00] [7.72093931e-01 5.00000000e-01 5.00000000e-01] [7.27906069e-01 0.00000000e+00 5.00000000e-01] [2.27906069e-01 5.00000000e-01 5.00000000e-01] [2.72093931e-01 1.71920389e-36 5.00000000e-01] [1.00000000e+00 0.00000000e+00 6.18793501e-01] [5.00000000e-01 5.00000000e-01 6.18793501e-01] [1.00000000e+00 0.00000000e+00 3.81206499e-01] [5.00000000e-01 5.00000000e-01 3.81206499e-01] [1.00000000e+00 5.00000000e-01 8.81206499e-01] [5.00000000e-01 0.00000000e+00 8.81206499e-01] [1.00000000e+00 5.00000000e-01 1.18793501e-01] [5.00000000e-01 0.00000000e+00 1.18793501e-01] [2.50000000e-01 2.50000000e-01 6.23913054e-01] [7.50000000e-01 2.50000000e-01 3.76086946e-01] [7.50000000e-01 2.50000000e-01 8.76086946e-01] [2.50000000e-01 2.50000000e-01 1.23913054e-01] [7.50000000e-01 7.50000000e-01 6.23913054e-01] [2.50000000e-01 7.50000000e-01 3.76086946e-01] [2.50000000e-01 7.50000000e-01 8.76086946e-01] [7.50000000e-01 7.50000000e-01 1.23913054e-01] [6.94350059e-01 6.36193682e-02 8.77235506e-01] [8.05649941e-01 4.36380632e-01 8.77235506e-01] [3.05649941e-01 6.36193682e-02 1.22764494e-01] [1.94350059e-01 4.36380632e-01 1.22764494e-01] [3.05649941e-01 4.36380632e-01 6.22764494e-01] [1.94350059e-01 6.36193682e-02 6.22764494e-01] [6.94350059e-01 4.36380632e-01 3.77235506e-01] [8.05649941e-01 6.36193682e-02 3.77235506e-01] [1.94350059e-01 5.63619368e-01 8.77235506e-01] [3.05649941e-01 9.36380632e-01 8.77235506e-01] [8.05649941e-01 5.63619368e-01 1.22764494e-01] [6.94350059e-01 9.36380632e-01 1.22764494e-01] [8.05649941e-01 9.36380632e-01 6.22764494e-01] [6.94350059e-01 5.63619368e-01 6.22764494e-01] [1.94350059e-01 9.36380632e-01 3.77235506e-01] [3.05649941e-01 5.63619368e-01 3.77235506e-01]] cellpar = Cell([7.995048774650413, 8.38987547794121, 11.40555310525784]) forces = [[ 1.57674535e-30 0.00000000e+00 -2.24934874e-30] [-2.36511803e-30 8.27305596e-31 -5.62337184e-31] [ 2.95639754e-31 8.27305596e-31 1.12467437e-30] [ 0.00000000e+00 -1.03413199e-30 0.00000000e+00] [ 7.88372677e-31 0.00000000e+00 -1.68701155e-30] [-9.85465846e-31 0.00000000e+00 -1.40584296e-30] [ 1.47819877e-31 8.27305596e-31 7.73213628e-31] [ 2.95639754e-31 -8.27305596e-31 0.00000000e+00] [ 5.74177872e-10 0.00000000e+00 0.00000000e+00] [-5.74177872e-10 -1.03413199e-31 0.00000000e+00] [-5.74177872e-10 0.00000000e+00 0.00000000e+00] [ 5.74177872e-10 0.00000000e+00 0.00000000e+00] [-5.74177872e-10 0.00000000e+00 0.00000000e+00] [ 5.74177872e-10 0.00000000e+00 0.00000000e+00] [ 5.74177872e-10 2.06826399e-31 0.00000000e+00] [-5.74177872e-10 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.29471814e-10] [ 0.00000000e+00 0.00000000e+00 -1.29471814e-10] [ 0.00000000e+00 0.00000000e+00 1.29471814e-10] [ 0.00000000e+00 0.00000000e+00 1.29471814e-10] [ 0.00000000e+00 0.00000000e+00 1.29471814e-10] [ 0.00000000e+00 0.00000000e+00 1.29471814e-10] [ 0.00000000e+00 0.00000000e+00 -1.29471814e-10] [ 0.00000000e+00 0.00000000e+00 -1.29471814e-10] [-1.13328572e-30 2.17167719e-30 -1.54666413e-09] [ 3.94186338e-31 -8.27305596e-31 1.54666413e-09] [ 0.00000000e+00 -1.65461119e-30 1.54666413e-09] [-2.46366461e-31 2.79215638e-30 -1.54666413e-09] [ 8.13009323e-31 -1.65461119e-30 -1.54666413e-09] [-1.28110560e-30 -3.30922238e-30 1.54666413e-09] [-3.94186338e-31 -1.65461119e-30 1.54666413e-09] [ 1.18255902e-30 -1.65461119e-30 -1.54666413e-09] [ 5.80341429e-09 2.55635340e-09 1.81738522e-10] [-5.80341429e-09 -2.55635340e-09 1.81738522e-10] [-5.80341429e-09 2.55635340e-09 -1.81738522e-10] [ 5.80341429e-09 -2.55635340e-09 -1.81738522e-10] [-5.80341429e-09 -2.55635340e-09 -1.81738522e-10] [ 5.80341429e-09 2.55635340e-09 -1.81738522e-10] [ 5.80341429e-09 -2.55635340e-09 1.81738522e-10] [-5.80341429e-09 2.55635340e-09 1.81738522e-10] [ 5.80341429e-09 2.55635340e-09 1.81738522e-10] [-5.80341429e-09 -2.55635340e-09 1.81738522e-10] [-5.80341429e-09 2.55635340e-09 -1.81738522e-10] [ 5.80341429e-09 -2.55635340e-09 -1.81738522e-10] [-5.80341429e-09 -2.55635340e-09 -1.81738522e-10] [ 5.80341429e-09 2.55635340e-09 -1.81738522e-10] [ 5.80341429e-09 -2.55635340e-09 1.81738522e-10] [-5.80341429e-09 2.55635340e-09 1.81738522e-10]] stress = [-8.58004647e-11 9.78365947e-12 1.09567080e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -7.321812578339763 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0