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 16:18:11 -215.313600 2.741201 BFGS: 1 16:18:11 -215.991356 0.992008 BFGS: 2 16:18:11 -216.153829 0.574808 BFGS: 3 16:18:11 -216.186840 0.470808 BFGS: 4 16:18:11 -216.217351 0.337298 BFGS: 5 16:18:11 -216.235393 0.281060 BFGS: 6 16:18:11 -216.269462 0.253863 BFGS: 7 16:18:11 -216.293943 0.295397 BFGS: 8 16:18:11 -216.320792 0.302907 BFGS: 9 16:18:11 -216.346033 0.231051 BFGS: 10 16:18:11 -216.366714 0.205544 BFGS: 11 16:18:11 -216.373519 0.193544 BFGS: 12 16:18:11 -216.376392 0.177820 BFGS: 13 16:18:11 -216.379493 0.156336 BFGS: 14 16:18:11 -216.384614 0.149648 BFGS: 15 16:18:11 -216.390253 0.141438 BFGS: 16 16:18:12 -216.393565 0.072726 BFGS: 17 16:18:12 -216.394633 0.062682 BFGS: 18 16:18:12 -216.395141 0.063130 BFGS: 19 16:18:12 -216.395884 0.061645 BFGS: 20 16:18:12 -216.396853 0.058947 BFGS: 21 16:18:12 -216.397745 0.055875 BFGS: 22 16:18:12 -216.398411 0.052878 BFGS: 23 16:18:12 -216.399115 0.059284 BFGS: 24 16:18:12 -216.400202 0.083486 BFGS: 25 16:18:12 -216.401563 0.080548 BFGS: 26 16:18:12 -216.402490 0.042284 BFGS: 27 16:18:12 -216.402725 0.008957 BFGS: 28 16:18:13 -216.402744 0.000862 BFGS: 29 16:18:13 -216.402745 0.000175 BFGS: 30 16:18:13 -216.402745 0.000046 BFGS: 31 16:18:13 -216.402745 0.000012 BFGS: 32 16:18:13 -216.402745 0.000001 BFGS: 33 16:18:13 -216.402745 0.000000 BFGS: 34 16:18:13 -216.402745 0.000000 BFGS: 35 16:18:13 -216.402745 0.000000 BFGS: 36 16:18:13 -216.402745 0.000000 Minimization converged after 36 steps. Maximum force component: 4.8201975848261025e-09 eV/Angstrom Maximum stress component: 4.930377443419566e-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] [0.00000000e+00 5.00000000e-01 9.64942298e-01] [5.00000000e-01 2.80360657e-35 3.50577019e-02] [5.00000000e-01 4.48577051e-34 4.64942298e-01] [6.16123609e-33 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([[6.86947292969432, 6.857904705159293e-36, -9.363238874511162e-50], [-3.015640897291479e-35, 6.86947292969432, -3.567567055155348e-17], [5.473204570228757e-66, -3.708229338555479e-17, 6.97566503487403]]) forces = [[ 1.74997021e-10 -1.74997021e-10 9.11058682e-28] [-1.74997021e-10 1.74997021e-10 -9.06759596e-28] [-1.74997021e-10 -1.74997021e-10 9.06071742e-28] [ 1.74997021e-10 1.74997021e-10 -9.11574572e-28] [ 5.41905863e-30 -5.10809160e-27 9.61026352e-10] [-7.54034748e-76 5.10876898e-27 -9.61026352e-10] [-5.41905863e-30 -5.10809160e-27 9.61026352e-10] [-1.69345582e-31 5.10876898e-27 -9.61026352e-10] [ 3.94931557e-09 4.39407124e-09 1.91185088e-09] [-3.94931557e-09 -4.39407124e-09 1.91185088e-09] [ 4.39407124e-09 -3.94931557e-09 -1.91185088e-09] [-4.39407124e-09 3.94931557e-09 -1.91185088e-09] [ 3.94931557e-09 -4.39407124e-09 1.91185088e-09] [-3.94931557e-09 4.39407124e-09 1.91185088e-09] [ 4.39407124e-09 3.94931557e-09 -1.91185088e-09] [-4.39407124e-09 -3.94931557e-09 -1.91185088e-09] [ 1.44062332e-09 -4.82019758e-09 3.34729059e-09] [-1.44062332e-09 4.82019758e-09 3.34729059e-09] [-4.82019758e-09 -1.44062332e-09 -3.34729059e-09] [ 4.82019758e-09 1.44062332e-09 -3.34729059e-09] [ 1.44062332e-09 4.82019758e-09 3.34729059e-09] [-1.44062332e-09 -4.82019758e-09 3.34729059e-09] [-4.82019758e-09 1.44062332e-09 -3.34729059e-09] [ 4.82019758e-09 -1.44062332e-09 -3.34729059e-09]] stress = [ 4.93037744e-11 4.93037744e-11 -1.13395491e-11 -1.09320070e-27 1.97347633e-77 6.96262010e-62] energy per atom = -9.01678103681369 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0