element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI48_206_ad_c Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.5832', '0.60767507', '0.17528056'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.17528056 0. 0.25 ] [0.10767507 0.10767507 0.10767507]] spacegroup = 206 cell = [[8.5832, 0, 0], [0, 8.5832, 0], [0, 0, 8.5832]] ========================================= Step Time Energy fmax BFGS: 0 17:20:45 -364.892700 1.129609 BFGS: 1 17:20:45 -365.403272 0.687670 BFGS: 2 17:20:46 -365.628810 0.442073 BFGS: 3 17:20:46 -365.720175 0.453375 BFGS: 4 17:20:48 -365.779782 0.157833 BFGS: 5 17:20:48 -365.783740 0.047518 BFGS: 6 17:20:48 -365.783989 0.041055 BFGS: 7 17:20:49 -365.784093 0.038181 BFGS: 8 17:20:49 -365.784539 0.028905 BFGS: 9 17:20:49 -365.785335 0.032081 BFGS: 10 17:20:50 -365.786740 0.040283 BFGS: 11 17:20:50 -365.788028 0.030380 BFGS: 12 17:20:50 -365.788564 0.010648 BFGS: 13 17:20:51 -365.788639 0.001479 BFGS: 14 17:20:51 -365.788642 0.000093 BFGS: 15 17:20:51 -365.788642 0.000011 BFGS: 16 17:20:52 -365.788642 0.000000 BFGS: 17 17:20:52 -365.788642 0.000000 Minimization converged after 17 steps. Maximum force component: 3.011553878524744e-09 eV/Angstrom Maximum stress component: 2.7296298746310234e-10 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [2.91701673e-53 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.91701673e-53 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [1.67339175e-01 0.00000000e+00 2.50000000e-01] [3.32660825e-01 0.00000000e+00 7.50000000e-01] [8.32660825e-01 5.00000000e-01 2.50000000e-01] [6.67339175e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 1.67339175e-01 1.36361936e-36] [7.50000000e-01 3.32660825e-01 0.00000000e+00] [2.50000000e-01 8.32660825e-01 5.00000000e-01] [7.50000000e-01 6.67339175e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 1.67339175e-01] [0.00000000e+00 7.50000000e-01 3.32660825e-01] [5.00000000e-01 2.50000000e-01 8.32660825e-01] [5.00000000e-01 7.50000000e-01 6.67339175e-01] [8.32660825e-01 1.75105087e-34 7.50000000e-01] [6.67339175e-01 1.81986195e-34 2.50000000e-01] [1.67339175e-01 5.00000000e-01 7.50000000e-01] [3.32660825e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 8.32660825e-01 0.00000000e+00] [2.50000000e-01 6.67339175e-01 0.00000000e+00] [7.50000000e-01 1.67339175e-01 5.00000000e-01] [2.50000000e-01 3.32660825e-01 5.00000000e-01] [1.03959523e-35 7.50000000e-01 8.32660825e-01] [1.48017088e-34 2.50000000e-01 6.67339175e-01] [5.00000000e-01 7.50000000e-01 1.67339175e-01] [5.00000000e-01 2.50000000e-01 3.32660825e-01] [1.07717840e-01 1.07717840e-01 1.07717840e-01] [3.92282160e-01 8.92282160e-01 6.07717840e-01] [8.92282160e-01 6.07717840e-01 3.92282160e-01] [6.07717840e-01 3.92282160e-01 8.92282160e-01] [6.07717840e-01 6.07717840e-01 6.07717840e-01] [8.92282160e-01 3.92282160e-01 1.07717840e-01] [3.92282160e-01 1.07717840e-01 8.92282160e-01] [1.07717840e-01 8.92282160e-01 3.92282160e-01] [8.92282160e-01 8.92282160e-01 8.92282160e-01] [6.07717840e-01 1.07717840e-01 3.92282160e-01] [1.07717840e-01 3.92282160e-01 6.07717840e-01] [3.92282160e-01 6.07717840e-01 1.07717840e-01] [3.92282160e-01 3.92282160e-01 3.92282160e-01] [1.07717840e-01 6.07717840e-01 8.92282160e-01] [6.07717840e-01 8.92282160e-01 1.07717840e-01] [8.92282160e-01 1.07717840e-01 6.07717840e-01]] cellpar = Cell([[8.589998451786697, -2.998947328670644e-38, 0.0], [1.0530634148443535e-36, 8.589998451786697, 0.0], [0.0, 0.0, 8.589998451786697]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.01155388e-09 -2.82346415e-31 0.00000000e+00] [-3.01155388e-09 7.05866037e-32 1.69407849e-30] [-3.01155388e-09 -8.38215919e-32 1.12938566e-30] [ 3.01155388e-09 -7.05866037e-32 -1.14703231e-31] [ 1.41173207e-31 3.01155388e-09 -3.52933018e-31] [-3.35286368e-31 -3.01155388e-09 7.05866037e-32] [ 5.64692830e-31 -3.01155388e-09 -1.41173207e-30] [ 3.69191826e-46 3.01155388e-09 -5.64692830e-31] [-4.23519622e-31 -9.92624114e-32 3.01155388e-09] [-5.19200349e-68 -4.23519622e-31 -3.01155388e-09] [-8.11745942e-31 4.94106226e-31 -3.01155388e-09] [-7.05866037e-32 2.46432532e-70 3.01155388e-09] [-3.01155388e-09 6.70572735e-31 1.41173207e-30] [ 3.01155388e-09 -3.52933018e-31 0.00000000e+00] [ 3.01155388e-09 -8.47039244e-31 0.00000000e+00] [-3.01155388e-09 1.41173207e-31 2.82346415e-31] [ 4.94106226e-31 -3.01155388e-09 4.23519622e-31] [-1.97642490e-30 3.01155388e-09 -2.82346415e-31] [ 3.52933018e-32 3.01155388e-09 -2.47053113e-31] [ 2.82346415e-31 -3.01155388e-09 -2.82346415e-31] [ 1.41173207e-31 4.23519622e-31 -3.01155388e-09] [-3.35286368e-31 -1.98965989e-30 3.01155388e-09] [-2.82346415e-31 9.85730127e-70 3.01155388e-09] [-3.52933018e-31 4.32342948e-31 -3.01155388e-09] [-1.77889138e-09 -1.77889138e-09 -1.77889138e-09] [ 1.77889138e-09 1.77889138e-09 -1.77889138e-09] [ 1.77889138e-09 -1.77889138e-09 1.77889138e-09] [-1.77889138e-09 1.77889138e-09 1.77889138e-09] [-1.77889138e-09 -1.77889138e-09 -1.77889138e-09] [ 1.77889138e-09 1.77889138e-09 -1.77889138e-09] [ 1.77889138e-09 -1.77889138e-09 1.77889138e-09] [-1.77889138e-09 1.77889138e-09 1.77889138e-09] [ 1.77889138e-09 1.77889138e-09 1.77889138e-09] [-1.77889138e-09 -1.77889138e-09 1.77889138e-09] [-1.77889138e-09 1.77889138e-09 -1.77889138e-09] [ 1.77889138e-09 -1.77889138e-09 -1.77889138e-09] [ 1.77889138e-09 1.77889138e-09 1.77889138e-09] [-1.77889138e-09 -1.77889138e-09 1.77889138e-09] [-1.77889138e-09 1.77889138e-09 -1.77889138e-09] [ 1.77889138e-09 -1.77889138e-09 -1.77889138e-09]] stress = [-2.72962987e-10 -2.72962987e-10 -2.72962987e-10 0.00000000e+00 0.00000000e+00 8.90908323e-34] energy per atom = -7.620596707930152 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0