element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_56_ace_e Parameter names: ['a', 'b/a', 'c/a', '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: ['4.7491', '1.7235055', '1.8103009', '0.63889715', '0.41550114', '0.94700885', '0.19965341', '0.64578714', '0.93695194', '0.34105637'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.63889715] [0.41550114 0.94700885 0.19965341] [0.64578714 0.93695194 0.34105637]] spacegroup = 56 cell = [[4.7491, 0, 0], [0, 8.1851, 0], [0, 0, 8.5973]] ========================================= Step Time Energy fmax BFGS: 0 13:37:24 -217.664588 1.236511 BFGS: 1 13:37:25 -217.846032 0.850783 BFGS: 2 13:37:25 -217.986678 0.583234 BFGS: 3 13:37:25 -218.008563 0.522844 BFGS: 4 13:37:25 -218.050761 0.388343 BFGS: 5 13:37:25 -218.083709 0.424663 BFGS: 6 13:37:25 -218.125337 0.460940 BFGS: 7 13:37:25 -218.162994 0.386151 BFGS: 8 13:37:25 -218.190730 0.230186 BFGS: 9 13:37:25 -218.202600 0.157856 BFGS: 10 13:37:26 -218.206319 0.159624 BFGS: 11 13:37:26 -218.212179 0.153791 BFGS: 12 13:37:26 -218.214352 0.136394 BFGS: 13 13:37:26 -218.216873 0.100571 BFGS: 14 13:37:26 -218.219252 0.096231 BFGS: 15 13:37:26 -218.222059 0.104521 BFGS: 16 13:37:26 -218.223964 0.092325 BFGS: 17 13:37:26 -218.225057 0.086477 BFGS: 18 13:37:27 -218.225914 0.077353 BFGS: 19 13:37:27 -218.226931 0.062853 BFGS: 20 13:37:27 -218.227736 0.048764 BFGS: 21 13:37:27 -218.228090 0.042715 BFGS: 22 13:37:27 -218.228230 0.041917 BFGS: 23 13:37:27 -218.228410 0.041187 BFGS: 24 13:37:27 -218.228805 0.053179 BFGS: 25 13:37:27 -218.229490 0.069958 BFGS: 26 13:37:27 -218.230254 0.059353 BFGS: 27 13:37:28 -218.230639 0.025325 BFGS: 28 13:37:28 -218.230710 0.004340 BFGS: 29 13:37:28 -218.230714 0.004654 BFGS: 30 13:37:28 -218.230715 0.004793 BFGS: 31 13:37:28 -218.230718 0.005088 BFGS: 32 13:37:28 -218.230723 0.005199 BFGS: 33 13:37:28 -218.230735 0.004993 BFGS: 34 13:37:28 -218.230754 0.003734 BFGS: 35 13:37:28 -218.230772 0.002127 BFGS: 36 13:37:28 -218.230779 0.000729 BFGS: 37 13:37:28 -218.230780 0.000082 BFGS: 38 13:37:28 -218.230780 0.000033 BFGS: 39 13:37:28 -218.230780 0.000016 BFGS: 40 13:37:28 -218.230780 0.000002 BFGS: 41 13:37:28 -218.230780 0.000000 BFGS: 42 13:37:28 -218.230780 0.000000 Minimization converged after 42 steps. Maximum force component: 1.348941817622129e-09 eV/Angstrom Maximum stress component: 6.029334226916613e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [8.46388256e-52 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [2.50000000e-01 2.50000000e-01 6.36547399e-01] [7.50000000e-01 7.50000000e-01 8.63452601e-01] [7.50000000e-01 7.50000000e-01 3.63452601e-01] [2.50000000e-01 2.50000000e-01 1.36547399e-01] [4.09859592e-01 9.46503524e-01 2.02817425e-01] [9.01404076e-02 5.53496476e-01 2.02817425e-01] [5.90140408e-01 4.46503524e-01 2.97182575e-01] [9.09859592e-01 5.34964762e-02 2.97182575e-01] [5.90140408e-01 5.34964762e-02 7.97182575e-01] [9.09859592e-01 4.46503524e-01 7.97182575e-01] [4.09859592e-01 5.53496476e-01 7.02817425e-01] [9.01404076e-02 9.46503524e-01 7.02817425e-01] [6.44211356e-01 9.37599701e-01 3.39825917e-01] [8.55788644e-01 5.62400299e-01 3.39825917e-01] [3.55788644e-01 4.37599701e-01 1.60174083e-01] [1.44211356e-01 6.24002995e-02 1.60174083e-01] [3.55788644e-01 6.24002995e-02 6.60174083e-01] [1.44211356e-01 4.37599701e-01 6.60174083e-01] [6.44211356e-01 5.62400299e-01 8.39825917e-01] [8.55788644e-01 9.37599701e-01 8.39825917e-01]] cellpar = Cell([[4.736770665842295, 7.040106529489246e-37, 0.0], [1.5431383981847005e-35, 8.026178785081836, 0.0], [0.0, 0.0, 8.45872808942643]]) 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] [ 0.00000000e+00 0.00000000e+00 9.94498799e-10] [-1.52165194e-66 -7.91442333e-31 -9.94498799e-10] [-2.33540825e-31 -3.95721166e-31 -9.94498799e-10] [ 4.08696443e-31 5.93581750e-31 9.94498799e-10] [ 1.34894182e-09 -3.60327542e-10 1.15129039e-09] [-1.34894182e-09 3.60327542e-10 1.15129039e-09] [-1.34894182e-09 -3.60327542e-10 -1.15129039e-09] [ 1.34894182e-09 3.60327542e-10 -1.15129039e-09] [-1.34894182e-09 3.60327542e-10 -1.15129039e-09] [ 1.34894182e-09 -3.60327542e-10 -1.15129039e-09] [ 1.34894182e-09 3.60327542e-10 1.15129039e-09] [-1.34894182e-09 -3.60327542e-10 1.15129039e-09] [ 1.09575078e-10 1.63458797e-10 -8.73342674e-12] [-1.09575078e-10 -1.63458797e-10 -8.73342674e-12] [-1.09575078e-10 1.63458797e-10 8.73342674e-12] [ 1.09575078e-10 -1.63458797e-10 8.73342674e-12] [-1.09575078e-10 -1.63458797e-10 8.73342674e-12] [ 1.09575078e-10 1.63458797e-10 8.73342674e-12] [ 1.09575078e-10 -1.63458797e-10 -8.73342674e-12] [-1.09575078e-10 1.63458797e-10 -8.73342674e-12]] stress = [-6.02933423e-11 -4.02160738e-11 -4.01583274e-11 0.00000000e+00 0.00000000e+00 -1.06075917e-46] energy per atom = -9.092949169759384 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0