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 15:47:25 -217.664588 1.2365 BFGS: 1 15:47:25 -217.846032 0.8508 BFGS: 2 15:47:26 -217.986678 0.5832 BFGS: 3 15:47:26 -218.008563 0.5228 BFGS: 4 15:47:27 -218.050761 0.3883 BFGS: 5 15:47:27 -218.083709 0.4247 BFGS: 6 15:47:27 -218.125337 0.4609 BFGS: 7 15:47:27 -218.162994 0.3862 BFGS: 8 15:47:27 -218.190730 0.2302 BFGS: 9 15:47:27 -218.202600 0.1579 BFGS: 10 15:47:27 -218.206319 0.1596 BFGS: 11 15:47:27 -218.212179 0.1538 BFGS: 12 15:47:28 -218.214352 0.1364 BFGS: 13 15:47:28 -218.216873 0.1006 BFGS: 14 15:47:28 -218.219252 0.0962 BFGS: 15 15:47:28 -218.222059 0.1045 BFGS: 16 15:47:28 -218.223964 0.0923 BFGS: 17 15:47:28 -218.225057 0.0865 BFGS: 18 15:47:28 -218.225914 0.0774 BFGS: 19 15:47:29 -218.226931 0.0629 BFGS: 20 15:47:29 -218.227736 0.0488 BFGS: 21 15:47:30 -218.228090 0.0427 BFGS: 22 15:47:31 -218.228230 0.0419 BFGS: 23 15:47:32 -218.228410 0.0412 BFGS: 24 15:47:33 -218.228805 0.0532 BFGS: 25 15:47:34 -218.229490 0.0700 BFGS: 26 15:47:35 -218.230254 0.0594 BFGS: 27 15:47:35 -218.230639 0.0253 BFGS: 28 15:47:35 -218.230710 0.0043 BFGS: 29 15:47:36 -218.230714 0.0047 BFGS: 30 15:47:37 -218.230715 0.0048 BFGS: 31 15:47:37 -218.230718 0.0051 BFGS: 32 15:47:37 -218.230723 0.0052 BFGS: 33 15:47:38 -218.230735 0.0050 BFGS: 34 15:47:39 -218.230754 0.0037 BFGS: 35 15:47:40 -218.230772 0.0021 BFGS: 36 15:47:40 -218.230779 0.0007 BFGS: 37 15:47:40 -218.230780 0.0001 BFGS: 38 15:47:40 -218.230780 0.0000 BFGS: 39 15:47:41 -218.230780 0.0000 BFGS: 40 15:47:41 -218.230780 0.0000 BFGS: 41 15:47:42 -218.230780 0.0000 BFGS: 42 15:47:42 -218.230780 0.0000 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