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_NakanoKaliaVashishta_1994_SiO__SM_503555646986_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 18:13:41 -178.760667 3.2776 BFGS: 1 18:13:41 -179.707559 1.1922 BFGS: 2 18:13:41 -179.917125 0.5050 BFGS: 3 18:13:41 -179.950639 0.2946 BFGS: 4 18:13:41 -179.974100 0.2102 BFGS: 5 18:13:41 -179.981924 0.1902 BFGS: 6 18:13:41 -179.992668 0.1603 BFGS: 7 18:13:41 -179.997840 0.1417 BFGS: 8 18:13:41 -180.004343 0.1271 BFGS: 9 18:13:41 -180.009202 0.1089 BFGS: 10 18:13:41 -180.011679 0.0792 BFGS: 11 18:13:41 -180.012406 0.0506 BFGS: 12 18:13:41 -180.012784 0.0520 BFGS: 13 18:13:41 -180.013373 0.0523 BFGS: 14 18:13:41 -180.014364 0.0569 BFGS: 15 18:13:41 -180.015510 0.0572 BFGS: 16 18:13:41 -180.016190 0.0343 BFGS: 17 18:13:41 -180.016372 0.0169 BFGS: 18 18:13:41 -180.016411 0.0157 BFGS: 19 18:13:41 -180.016441 0.0148 BFGS: 20 18:13:41 -180.016475 0.0134 BFGS: 21 18:13:41 -180.016496 0.0123 BFGS: 22 18:13:41 -180.016509 0.0115 BFGS: 23 18:13:41 -180.016525 0.0105 BFGS: 24 18:13:41 -180.016556 0.0088 BFGS: 25 18:13:41 -180.016609 0.0121 BFGS: 26 18:13:41 -180.016664 0.0102 BFGS: 27 18:13:41 -180.016689 0.0041 BFGS: 28 18:13:41 -180.016694 0.0006 BFGS: 29 18:13:41 -180.016694 0.0000 BFGS: 30 18:13:41 -180.016694 0.0000 BFGS: 31 18:13:41 -180.016694 0.0000 BFGS: 32 18:13:41 -180.016694 0.0000 BFGS: 33 18:13:41 -180.016694 0.0000 BFGS: 34 18:13:41 -180.016694 0.0000 Minimization converged after 34 steps. Maximum force component: 2.0429751328154837e-09 eV/Angstrom Maximum stress component: 1.4422440669729342e-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 = [[8.37910384e-01 6.62089616e-01 2.50000000e-01] [1.62089616e-01 3.37910384e-01 2.50000000e-01] [6.62089616e-01 1.62089616e-01 7.50000000e-01] [3.37910384e-01 8.37910384e-01 7.50000000e-01] [7.70381382e-33 5.00000000e-01 9.67785699e-01] [5.00000000e-01 0.00000000e+00 3.22143013e-02] [5.00000000e-01 0.00000000e+00 4.67785699e-01] [0.00000000e+00 5.00000000e-01 5.32214301e-01] [6.81436158e-01 3.46543068e-01 7.29636780e-02] [3.18563842e-01 6.53456932e-01 7.29636780e-02] [3.46543068e-01 3.18563842e-01 9.27036322e-01] [6.53456932e-01 6.81436158e-01 9.27036322e-01] [1.81436158e-01 1.53456932e-01 5.72963678e-01] [8.18563842e-01 8.46543068e-01 5.72963678e-01] [8.46543068e-01 1.81436158e-01 4.27036322e-01] [1.53456932e-01 8.18563842e-01 4.27036322e-01] [7.93251889e-01 5.50108374e-01 5.35402501e-02] [2.06748111e-01 4.49891626e-01 5.35402501e-02] [5.50108374e-01 2.06748111e-01 9.46459750e-01] [4.49891626e-01 7.93251889e-01 9.46459750e-01] [2.93251889e-01 9.49891626e-01 5.53540250e-01] [7.06748111e-01 5.01083742e-02 5.53540250e-01] [5.01083742e-02 2.93251889e-01 4.46459750e-01] [9.49891626e-01 7.06748111e-01 4.46459750e-01]] cellpar = Cell([[6.940578198282629, -1.276066475913225e-36, 9.913756532618881e-54], [4.139640616798062e-37, 6.940578198282629, -9.786069366163816e-18], [6.217798538443028e-51, -1.0093100737009801e-17, 7.177875628928183]]) forces = [[-1.13998334e-09 1.13998334e-09 -1.60664475e-27] [ 1.13998334e-09 -1.13998334e-09 1.60876813e-27] [ 1.13998334e-09 1.13998334e-09 -1.60735255e-27] [-1.13998334e-09 -1.13998334e-09 1.60841424e-27] [ 2.73757540e-30 -9.44408749e-28 6.71631911e-10] [-5.81797754e-61 9.44408749e-28 -6.71631911e-10] [-2.73757540e-30 -9.44408749e-28 6.71631911e-10] [-5.81797754e-61 9.44408749e-28 -6.71631911e-10] [-1.15971325e-09 -2.86067139e-10 -5.00599779e-10] [ 1.15971325e-09 2.86067139e-10 -5.00599779e-10] [-2.86067139e-10 1.15971325e-09 5.00599779e-10] [ 2.86067139e-10 -1.15971325e-09 5.00599779e-10] [-1.15971325e-09 2.86067139e-10 -5.00599779e-10] [ 1.15971325e-09 -2.86067139e-10 -5.00599779e-10] [-2.86067139e-10 -1.15971325e-09 5.00599779e-10] [ 2.86067139e-10 1.15971325e-09 5.00599779e-10] [-3.34002758e-10 -2.04297513e-09 -8.87666198e-10] [ 3.34002758e-10 2.04297513e-09 -8.87666198e-10] [-2.04297513e-09 3.34002758e-10 8.87666198e-10] [ 2.04297513e-09 -3.34002758e-10 8.87666198e-10] [-3.34002758e-10 2.04297513e-09 -8.87666198e-10] [ 3.34002758e-10 -2.04297513e-09 -8.87666198e-10] [-2.04297513e-09 -3.34002758e-10 8.87666198e-10] [ 2.04297513e-09 3.34002758e-10 8.87666198e-10]] stress = [ 1.44224407e-11 1.44224407e-11 5.27226916e-12 -2.72666274e-27 -7.60865576e-63 -3.64350514e-65] energy per atom = -7.500695571669539 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0