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 14:26:21 -215.313600 2.741201 BFGS: 1 14:26:22 -215.991356 0.992008 BFGS: 2 14:26:22 -216.153829 0.574808 BFGS: 3 14:26:22 -216.186840 0.470808 BFGS: 4 14:26:22 -216.217351 0.337298 BFGS: 5 14:26:22 -216.235393 0.281060 BFGS: 6 14:26:22 -216.269462 0.253863 BFGS: 7 14:26:22 -216.293943 0.295397 BFGS: 8 14:26:22 -216.320792 0.302907 BFGS: 9 14:26:22 -216.346033 0.231051 BFGS: 10 14:26:22 -216.366714 0.205544 BFGS: 11 14:26:22 -216.373519 0.193544 BFGS: 12 14:26:22 -216.376392 0.177820 BFGS: 13 14:26:22 -216.379493 0.156336 BFGS: 14 14:26:22 -216.384614 0.149648 BFGS: 15 14:26:22 -216.390253 0.141438 BFGS: 16 14:26:22 -216.393565 0.072726 BFGS: 17 14:26:22 -216.394633 0.062682 BFGS: 18 14:26:22 -216.395141 0.063130 BFGS: 19 14:26:22 -216.395884 0.061645 BFGS: 20 14:26:22 -216.396853 0.058947 BFGS: 21 14:26:22 -216.397745 0.055875 BFGS: 22 14:26:22 -216.398411 0.052878 BFGS: 23 14:26:22 -216.399115 0.059284 BFGS: 24 14:26:22 -216.400202 0.083486 BFGS: 25 14:26:22 -216.401563 0.080548 BFGS: 26 14:26:22 -216.402490 0.042284 BFGS: 27 14:26:22 -216.402725 0.008957 BFGS: 28 14:26:22 -216.402744 0.000862 BFGS: 29 14:26:22 -216.402745 0.000175 BFGS: 30 14:26:22 -216.402745 0.000046 BFGS: 31 14:26:22 -216.402745 0.000012 BFGS: 32 14:26:22 -216.402745 0.000001 BFGS: 33 14:26:22 -216.402745 0.000000 BFGS: 34 14:26:22 -216.402745 0.000000 BFGS: 35 14:26:22 -216.402745 0.000000 BFGS: 36 14:26:22 -216.402745 0.000000 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