element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI24_24_bcd_2a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.4969', '0.3023637', '0.27456459', '0.44023615', '0.18693577', '0.82241812', '0.59347962', '0.12042948', '0.1663637', '0.012009195'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.25 0.92758188] [0.25 0.34347962 0. ] [0.37042948 0.76200919 0.0836363 ] [0.69023615 0. 0.25 ] [0.43693577 0. 0.25 ]] spacegroup = 24 cell = [[15.4969, 0, 0], [0, 4.2549, 0], [0, 0, 4.6857]] ========================================= Step Time Energy fmax BFGS: 0 18:06:29 -212.086291 2.4150 BFGS: 1 18:06:29 -212.912171 1.3773 BFGS: 2 18:06:29 -213.206842 0.7508 BFGS: 3 18:06:29 -213.225028 0.7504 BFGS: 4 18:06:29 -213.270360 0.7128 BFGS: 5 18:06:29 -213.300887 0.6772 BFGS: 6 18:06:29 -213.331581 0.6494 BFGS: 7 18:06:29 -213.364137 0.6253 BFGS: 8 18:06:29 -213.398157 0.6027 BFGS: 9 18:06:29 -213.433064 0.5802 BFGS: 10 18:06:29 -213.468410 0.5592 BFGS: 11 18:06:29 -213.503707 0.5368 BFGS: 12 18:06:29 -213.538669 0.5174 BFGS: 13 18:06:29 -213.573033 0.5008 BFGS: 14 18:06:29 -213.606510 0.4853 BFGS: 15 18:06:29 -213.639055 0.4725 BFGS: 16 18:06:29 -213.670511 0.4589 BFGS: 17 18:06:29 -213.700857 0.4449 BFGS: 18 18:06:29 -213.729743 0.4248 BFGS: 19 18:06:29 -213.757365 0.4062 BFGS: 20 18:06:29 -213.783434 0.3840 BFGS: 21 18:06:29 -213.807823 0.3583 BFGS: 22 18:06:29 -213.830361 0.3293 BFGS: 23 18:06:29 -213.850895 0.2973 BFGS: 24 18:06:29 -213.869303 0.2627 BFGS: 25 18:06:29 -213.885506 0.2362 BFGS: 26 18:06:29 -213.899444 0.2266 BFGS: 27 18:06:29 -213.911147 0.2472 BFGS: 28 18:06:29 -213.920755 0.2660 BFGS: 29 18:06:29 -213.928378 0.2831 BFGS: 30 18:06:29 -213.934394 0.2972 BFGS: 31 18:06:29 -213.939318 0.3076 BFGS: 32 18:06:29 -213.943926 0.3135 BFGS: 33 18:06:29 -213.949152 0.3129 BFGS: 34 18:06:29 -213.955911 0.3041 BFGS: 35 18:06:29 -213.964632 0.2861 BFGS: 36 18:06:29 -213.975292 0.2582 BFGS: 37 18:06:29 -213.987401 0.2201 BFGS: 38 18:06:29 -213.998909 0.1759 BFGS: 39 18:06:29 -214.008672 0.1419 BFGS: 40 18:06:29 -214.016678 0.1099 BFGS: 41 18:06:29 -214.022617 0.0945 BFGS: 42 18:06:29 -214.025564 0.0804 BFGS: 43 18:06:29 -214.026964 0.0699 BFGS: 44 18:06:29 -214.028077 0.0638 BFGS: 45 18:06:29 -214.028478 0.0574 BFGS: 46 18:06:29 -214.028807 0.0520 BFGS: 47 18:06:29 -214.029056 0.0498 BFGS: 48 18:06:29 -214.029261 0.0498 BFGS: 49 18:06:29 -214.029478 0.0498 BFGS: 50 18:06:29 -214.029844 0.0477 BFGS: 51 18:06:29 -214.030475 0.0401 BFGS: 52 18:06:29 -214.031371 0.0528 BFGS: 53 18:06:29 -214.032255 0.0537 BFGS: 54 18:06:29 -214.032765 0.0327 BFGS: 55 18:06:29 -214.032935 0.0110 BFGS: 56 18:06:29 -214.032975 0.0026 BFGS: 57 18:06:29 -214.032981 0.0009 BFGS: 58 18:06:29 -214.032982 0.0003 BFGS: 59 18:06:29 -214.032982 0.0001 BFGS: 60 18:06:29 -214.032982 0.0001 BFGS: 61 18:06:29 -214.032982 0.0000 BFGS: 62 18:06:29 -214.032982 0.0000 BFGS: 63 18:06:29 -214.032982 0.0000 BFGS: 64 18:06:29 -214.032982 0.0000 BFGS: 65 18:06:29 -214.032982 0.0000 Minimization converged after 65 steps. Maximum force component: 6.874758168989858e-09 eV/Angstrom Maximum stress component: 7.569513892554275e-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 2.50000000e-01 9.30999600e-01] [5.00000000e-01 7.50000000e-01 4.30999600e-01] [4.07112115e-17 7.50000000e-01 5.69000400e-01] [5.00000000e-01 2.50000000e-01 6.90003998e-02] [2.50000000e-01 3.37797924e-01 2.73469689e-16] [2.50000000e-01 6.62202076e-01 5.00000000e-01] [7.50000000e-01 8.37797924e-01 5.00000000e-01] [7.50000000e-01 1.62202076e-01 2.51756515e-16] [3.72275084e-01 7.59603836e-01 7.84947519e-02] [1.27724916e-01 2.40396164e-01 5.78494752e-01] [6.27724916e-01 2.59603836e-01 4.21505248e-01] [8.72275084e-01 7.40396164e-01 9.21505248e-01] [8.72275084e-01 2.59603836e-01 5.78494752e-01] [6.27724916e-01 7.40396164e-01 7.84947519e-02] [1.27724916e-01 7.59603836e-01 9.21505248e-01] [3.72275084e-01 2.40396164e-01 4.21505248e-01] [6.87937379e-01 0.00000000e+00 2.50000000e-01] [8.12062621e-01 0.00000000e+00 7.50000000e-01] [3.12062621e-01 5.00000000e-01 2.50000000e-01] [1.87937379e-01 5.00000000e-01 7.50000000e-01] [4.37405530e-01 0.00000000e+00 2.50000000e-01] [6.25944704e-02 0.00000000e+00 7.50000000e-01] [5.62594470e-01 5.00000000e-01 2.50000000e-01] [9.37405530e-01 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[15.496710472072426, 5.841506248333832e-32, 5.0750582693161235e-15], [0.0, 4.204475479337921, -4.2398123818280644e-18], [0.0, -4.8344762494195806e-18, 4.298232480001669]]) forces = [[ 3.05618726e-30 2.37184049e-27 -2.10820123e-09] [ 0.00000000e+00 2.37080400e-27 -2.10820123e-09] [ 2.29214045e-30 -2.37121860e-27 2.10820123e-09] [ 0.00000000e+00 -2.37204778e-27 2.10820123e-09] [ 0.00000000e+00 -5.43227615e-09 5.47708454e-27] [-7.64046816e-31 5.43227615e-09 -5.47708454e-27] [-3.82023408e-31 -5.43227615e-09 5.47793221e-27] [ 0.00000000e+00 5.43227615e-09 -5.47793221e-27] [-1.11425660e-09 4.73429928e-09 3.48014060e-09] [ 1.11425660e-09 -4.73429928e-09 3.48014060e-09] [ 1.11425660e-09 4.73429928e-09 -3.48014060e-09] [-1.11425660e-09 -4.73429928e-09 -3.48014060e-09] [-1.11425660e-09 4.73429928e-09 3.48014060e-09] [ 1.11425660e-09 -4.73429928e-09 3.48014060e-09] [ 1.11425660e-09 4.73429928e-09 -3.48014060e-09] [-1.11425660e-09 -4.73429928e-09 -3.48014060e-09] [-4.26578509e-10 -1.60799353e-42 -1.39701312e-25] [ 4.26578509e-10 1.60799353e-42 1.39701312e-25] [ 4.26578509e-10 1.60799353e-42 1.39701312e-25] [-4.26578509e-10 -1.60799353e-42 -1.39701312e-25] [ 6.87475817e-09 2.59144951e-41 2.25143254e-24] [-6.87475817e-09 -2.59144951e-41 -2.25143254e-24] [-6.87475817e-09 -2.59144951e-41 -2.25143254e-24] [ 6.87475817e-09 2.59144951e-41 2.25143254e-24]] stress = [-1.46519418e-11 4.03993247e-11 7.56951389e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -8.918040921617287 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0