element(s): ['O', 'Ti'] AFLOW prototype label: A2B_cF12_225_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8858'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[4.8858, 0, 0], [0, 4.8858, 0], [0, 0, 4.8858]] ========================================= Step Time Energy fmax BFGS: 0 17:10:07 -62.917250 6.708869 BFGS: 1 17:10:08 -63.934504 6.838812 BFGS: 2 17:10:08 -64.964198 6.873947 BFGS: 3 17:10:09 -65.978388 6.551769 BFGS: 4 17:10:09 -66.898463 5.604689 BFGS: 5 17:10:10 -67.691499 5.293697 BFGS: 6 17:10:10 -68.495548 5.419251 BFGS: 7 17:10:10 -69.315532 5.535832 BFGS: 8 17:10:11 -70.162521 5.750636 BFGS: 9 17:10:11 -71.038609 5.923393 BFGS: 10 17:10:12 -71.937369 6.052798 BFGS: 11 17:10:12 -72.852131 6.134969 BFGS: 12 17:10:13 -73.775067 6.161438 BFGS: 13 17:10:13 -74.697664 6.129550 BFGS: 14 17:10:13 -75.610782 6.034871 BFGS: 15 17:10:13 -76.504887 5.875372 BFGS: 16 17:10:13 -77.370412 5.656269 BFGS: 17 17:10:14 -78.199334 5.388109 BFGS: 18 17:10:14 -78.984291 5.069235 BFGS: 19 17:10:14 -79.717510 4.698473 BFGS: 20 17:10:14 -80.381489 4.057403 BFGS: 21 17:10:14 -80.928360 3.228930 BFGS: 22 17:10:15 -81.348768 2.372286 BFGS: 23 17:10:15 -81.638971 1.493794 BFGS: 24 17:10:15 -81.792863 0.532617 BFGS: 25 17:10:15 -81.814276 0.016303 BFGS: 26 17:10:16 -81.814297 0.000092 BFGS: 27 17:10:16 -81.814297 0.000000 BFGS: 28 17:10:16 -81.814297 0.000000 Minimization converged after 28 steps. Maximum force component: 4.811787562856191e-30 eV/Angstrom Maximum stress component: 2.316763039033511e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.11985716e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[4.386276237105891, 1.129350843460425e-32, -9.022620657337812e-34], [7.348058438861613e-33, 4.386276237105891, -8.675897400153971e-18], [7.388195912783602e-35, -8.675897400153973e-18, 4.386276237105891]]) forces = [[-1.18943063e-30 -2.54105635e-30 -4.77574421e-30] [ 1.13536560e-30 2.57709971e-30 -4.81178756e-30] [-6.66802022e-31 -2.09051445e-30 3.02764161e-30] [ 9.73170518e-31 1.83821098e-30 3.85663872e-30] [-1.47777745e-30 -2.43292630e-30 2.90148988e-30] [ 1.47777745e-30 1.49579913e-30 4.45135404e-30] [ 1.53184248e-30 1.36964740e-30 -1.13536560e-30] [-1.78414595e-30 -1.51382081e-30 -1.87425433e-30] [ 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]] stress = [-2.31676304e-15 -2.31676304e-15 -2.31676304e-15 3.26926559e-32 6.94049759e-34 -9.19130520e-51] energy per atom = -6.81785805379599 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0