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 14:55:48 -364.892700 1.1296 BFGS: 1 14:55:48 -365.403272 0.6877 BFGS: 2 14:55:48 -365.628810 0.4421 BFGS: 3 14:55:48 -365.720175 0.4534 BFGS: 4 14:55:48 -365.779782 0.1578 BFGS: 5 14:55:48 -365.783740 0.0475 BFGS: 6 14:55:48 -365.783989 0.0411 BFGS: 7 14:55:48 -365.784093 0.0382 BFGS: 8 14:55:48 -365.784539 0.0289 BFGS: 9 14:55:48 -365.785335 0.0321 BFGS: 10 14:55:48 -365.786740 0.0403 BFGS: 11 14:55:48 -365.788028 0.0304 BFGS: 12 14:55:48 -365.788564 0.0106 BFGS: 13 14:55:48 -365.788639 0.0015 BFGS: 14 14:55:48 -365.788642 0.0001 BFGS: 15 14:55:49 -365.788642 0.0000 BFGS: 16 14:55:49 -365.788642 0.0000 BFGS: 17 14:55:49 -365.788642 0.0000 Minimization converged after 17 steps. Maximum force component: 3.011551728624118e-09 eV/Angstrom Maximum stress component: 2.7296288236806953e-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] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 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 5.56431271e-37] [7.50000000e-01 3.32660825e-01 3.05432615e-36] [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] [1.69505806e-34 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 2.00400381e-34 7.50000000e-01] [6.67339175e-01 1.99956053e-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] [3.49018709e-34 7.50000000e-01 8.32660825e-01] [0.00000000e+00 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, 4.115022910066028e-37, 0.0], [1.7405374532328404e-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] [ 3.01155173e-09 -5.64692830e-31 -8.47039244e-31] [-3.01155173e-09 -5.64692830e-31 1.41173207e-30] [-3.01155173e-09 7.05866037e-31 5.64692830e-31] [ 3.01155173e-09 -2.62493932e-31 -2.49920694e-30] [ 2.82346415e-31 3.01155173e-09 1.12938566e-30] [ 7.05866037e-32 -3.01155173e-09 -1.19997226e-30] [-1.41173207e-30 -3.01155173e-09 8.47039244e-31] [ 6.10211818e-46 3.01155173e-09 8.47039244e-31] [-1.85932764e-67 -9.17625848e-31 3.01155173e-09] [-1.12938566e-30 1.12938566e-30 -3.01155173e-09] [ 7.41159339e-31 7.76452641e-31 -3.01155173e-09] [-2.82346415e-31 -1.35257529e-68 3.01155173e-09] [-3.01155173e-09 8.47039244e-31 -2.11759811e-30] [ 3.01155173e-09 7.05866037e-32 -7.05866037e-31] [ 3.01155173e-09 -1.25291222e-30 2.69111427e-31] [-3.01155173e-09 -7.05866037e-32 0.00000000e+00] [-7.41159339e-31 -3.01155173e-09 3.52933018e-32] [ 5.64692830e-31 3.01155173e-09 0.00000000e+00] [ 2.82346415e-31 3.01155173e-09 0.00000000e+00] [-2.82346415e-31 -3.01155173e-09 -2.82346415e-31] [-1.57327724e-67 -7.76452641e-31 -3.01155173e-09] [ 8.58151219e-68 4.23519622e-31 3.01155173e-09] [ 5.72100813e-68 2.82346415e-31 3.01155173e-09] [-9.88212452e-31 -1.41173207e-31 -3.01155173e-09] [-1.77888753e-09 -1.77888753e-09 -1.77888753e-09] [ 1.77888753e-09 1.77888753e-09 -1.77888753e-09] [ 1.77888753e-09 -1.77888753e-09 1.77888753e-09] [-1.77888753e-09 1.77888753e-09 1.77888753e-09] [-1.77888753e-09 -1.77888753e-09 -1.77888753e-09] [ 1.77888753e-09 1.77888753e-09 -1.77888753e-09] [ 1.77888753e-09 -1.77888753e-09 1.77888753e-09] [-1.77888753e-09 1.77888753e-09 1.77888753e-09] [ 1.77888753e-09 1.77888753e-09 1.77888753e-09] [-1.77888753e-09 -1.77888753e-09 1.77888753e-09] [-1.77888753e-09 1.77888753e-09 -1.77888753e-09] [ 1.77888753e-09 -1.77888753e-09 -1.77888753e-09] [ 1.77888753e-09 1.77888753e-09 1.77888753e-09] [-1.77888753e-09 -1.77888753e-09 1.77888753e-09] [-1.77888753e-09 1.77888753e-09 -1.77888753e-09] [ 1.77888753e-09 -1.77888753e-09 -1.77888753e-09]] stress = [-2.72962882e-10 -2.72962882e-10 -2.72962882e-10 0.00000000e+00 0.00000000e+00 -5.58121460e-63] energy per atom = -7.620596707930148 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0