element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_118_fhi_i Parameter names: ['a', 'c/a', 'x1', '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: ['6.915', '1.0338539', '0.83964418', '0.95068292', '0.68275785', '0.34183091', '0.081462807', '0.79449997', '0.54889227', '0.051993972'] 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 = [[0.83964418 0.66035582 0.25 ] [0. 0.5 0.95068292] [0.68275785 0.34183091 0.08146281] [0.79449997 0.54889227 0.05199397]] spacegroup = 118 cell = [[6.915, 0, 0], [0, 6.915, 0], [0, 0, 7.1491]] ========================================= Step Time Energy fmax BFGS: 0 18:54:57 -215.313600 2.7412 BFGS: 1 18:54:57 -215.991356 0.9920 BFGS: 2 18:54:57 -216.153829 0.5748 BFGS: 3 18:54:57 -216.186840 0.4708 BFGS: 4 18:54:57 -216.217351 0.3373 BFGS: 5 18:54:57 -216.235393 0.2811 BFGS: 6 18:54:57 -216.269462 0.2539 BFGS: 7 18:54:57 -216.293943 0.2954 BFGS: 8 18:54:57 -216.320792 0.3029 BFGS: 9 18:54:57 -216.346033 0.2311 BFGS: 10 18:54:57 -216.366714 0.2055 BFGS: 11 18:54:57 -216.373519 0.1935 BFGS: 12 18:54:57 -216.376392 0.1778 BFGS: 13 18:54:57 -216.379493 0.1563 BFGS: 14 18:54:57 -216.384614 0.1496 BFGS: 15 18:54:57 -216.390253 0.1414 BFGS: 16 18:54:57 -216.393565 0.0727 BFGS: 17 18:54:57 -216.394633 0.0627 BFGS: 18 18:54:57 -216.395141 0.0631 BFGS: 19 18:54:57 -216.395884 0.0616 BFGS: 20 18:54:57 -216.396853 0.0589 BFGS: 21 18:54:57 -216.397745 0.0559 BFGS: 22 18:54:57 -216.398411 0.0529 BFGS: 23 18:54:57 -216.399115 0.0593 BFGS: 24 18:54:57 -216.400202 0.0835 BFGS: 25 18:54:57 -216.401563 0.0805 BFGS: 26 18:54:57 -216.402490 0.0423 BFGS: 27 18:54:57 -216.402725 0.0090 BFGS: 28 18:54:57 -216.402744 0.0009 BFGS: 29 18:54:57 -216.402745 0.0002 BFGS: 30 18:54:57 -216.402745 0.0000 BFGS: 31 18:54:57 -216.402745 0.0000 BFGS: 32 18:54:57 -216.402745 0.0000 BFGS: 33 18:54:57 -216.402745 0.0000 BFGS: 34 18:54:57 -216.402745 0.0000 BFGS: 35 18:54:57 -216.402745 0.0000 BFGS: 36 18:54:57 -216.402745 0.0000 Minimization converged after 36 steps. Maximum force component: 4.82019294097136e-09 eV/Angstrom Maximum stress component: 4.9304439246321323e-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 = [[8.30338714e-01 6.69661286e-01 2.50000000e-01] [1.69661286e-01 3.30338714e-01 2.50000000e-01] [6.69661286e-01 1.69661286e-01 7.50000000e-01] [3.30338714e-01 8.30338714e-01 7.50000000e-01] [2.45121868e-32 5.00000000e-01 9.64942298e-01] [5.00000000e-01 1.54373587e-33 3.50577019e-02] [5.00000000e-01 0.00000000e+00 4.64942298e-01] [0.00000000e+00 5.00000000e-01 5.35057702e-01] [6.78189298e-01 3.47798822e-01 8.29504351e-02] [3.21810702e-01 6.52201178e-01 8.29504351e-02] [3.47798822e-01 3.21810702e-01 9.17049565e-01] [6.52201178e-01 6.78189298e-01 9.17049565e-01] [1.78189298e-01 1.52201178e-01 5.82950435e-01] [8.21810702e-01 8.47798822e-01 5.82950435e-01] [8.47798822e-01 1.78189298e-01 4.17049565e-01] [1.52201178e-01 8.21810702e-01 4.17049565e-01] [7.91296411e-01 5.50627277e-01 5.27890366e-02] [2.08703589e-01 4.49372723e-01 5.27890366e-02] [5.50627277e-01 2.08703589e-01 9.47210963e-01] [4.49372723e-01 7.91296411e-01 9.47210963e-01] [2.91296411e-01 9.49372723e-01 5.52789037e-01] [7.08703589e-01 5.06272766e-02 5.52789037e-01] [5.06272766e-02 2.91296411e-01 4.47210963e-01] [9.49372723e-01 7.08703589e-01 4.47210963e-01]] cellpar = Cell([[6.869472929694322, 1.853354086253813e-36, 3.231333964493865e-39], [1.498718209607537e-36, 6.869472929694317, -1.4204148920505808e-18], [-2.1440655037228826e-37, -1.4893165990235086e-18, 6.9756650348740274]]) forces = [[ 1.74994943e-10 -1.74994943e-10 3.61840604e-29] [-1.74994943e-10 1.74994943e-10 -3.61840604e-29] [-1.74994943e-10 -1.74994943e-10 3.65709781e-29] [ 1.74994943e-10 1.74994943e-10 -3.54962068e-29] [-2.95399032e-47 -2.05868260e-28 9.61073575e-10] [ 2.95399032e-47 2.05190877e-28 -9.61073575e-10] [-2.95399032e-47 -2.05868260e-28 9.61073575e-10] [ 2.95399032e-47 2.05868260e-28 -9.61073575e-10] [ 3.94930976e-09 4.39405206e-09 1.91182460e-09] [-3.94930976e-09 -4.39405206e-09 1.91182460e-09] [ 4.39405206e-09 -3.94930976e-09 -1.91182460e-09] [-4.39405206e-09 3.94930976e-09 -1.91182460e-09] [ 3.94930976e-09 -4.39405206e-09 1.91182460e-09] [-3.94930976e-09 4.39405206e-09 1.91182460e-09] [ 4.39405206e-09 3.94930976e-09 -1.91182460e-09] [-4.39405206e-09 -3.94930976e-09 -1.91182460e-09] [ 1.44062179e-09 -4.82019294e-09 3.34723587e-09] [-1.44062179e-09 4.82019294e-09 3.34723587e-09] [-4.82019294e-09 -1.44062179e-09 -3.34723587e-09] [ 4.82019294e-09 1.44062179e-09 -3.34723587e-09] [ 1.44062179e-09 4.82019294e-09 3.34723587e-09] [-1.44062179e-09 -4.82019294e-09 3.34723587e-09] [-4.82019294e-09 1.44062179e-09 -3.34723587e-09] [ 4.82019294e-09 -1.44062179e-09 -3.34723587e-09]] stress = [ 4.93044392e-11 4.93044392e-11 -1.13393744e-11 4.44901808e-28 2.05779170e-33 -5.04933068e-50] energy per atom = -9.016781036813692 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0