element(s): ['O', 'Ti'] AFLOW prototype label: A2B_oP12_60_d_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6143', '1.2117331', '1.0891793', '0.33631896', '0.77264968', '0.38291915', '0.58163385'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0.77264968 0.38291915 0.58163385] [0. 0.33631896 0.25 ]] spacegroup = 60 cell = [[4.6143, 0, 0], [0, 5.5913, 0], [0, 0, 5.0258]] ========================================= Step Time Energy fmax BFGS: 0 15:47:13 -70.399626 1.7758 BFGS: 1 15:47:13 -70.717406 1.4934 BFGS: 2 15:47:13 -71.237767 1.1900 BFGS: 3 15:47:13 -71.588709 0.8890 BFGS: 4 15:47:13 -71.781995 0.5241 BFGS: 5 15:47:13 -71.824201 0.6123 BFGS: 6 15:47:13 -71.840149 0.6216 BFGS: 7 15:47:13 -71.910712 0.4753 BFGS: 8 15:47:13 -71.954037 0.3182 BFGS: 9 15:47:13 -71.972295 0.2194 BFGS: 10 15:47:13 -71.977028 0.2201 BFGS: 11 15:47:13 -71.990316 0.1716 BFGS: 12 15:47:13 -71.992197 0.1311 BFGS: 13 15:47:13 -71.993095 0.1161 BFGS: 14 15:47:13 -71.994003 0.0857 BFGS: 15 15:47:13 -71.994551 0.0600 BFGS: 16 15:47:13 -71.995246 0.0170 BFGS: 17 15:47:13 -71.995432 0.0107 BFGS: 18 15:47:13 -71.995467 0.0082 BFGS: 19 15:47:13 -71.995478 0.0061 BFGS: 20 15:47:13 -71.995492 0.0052 BFGS: 21 15:47:13 -71.995497 0.0026 BFGS: 22 15:47:13 -71.995498 0.0008 BFGS: 23 15:47:13 -71.995498 0.0010 BFGS: 24 15:47:13 -71.995498 0.0010 BFGS: 25 15:47:13 -71.995498 0.0008 BFGS: 26 15:47:13 -71.995498 0.0005 BFGS: 27 15:47:13 -71.995498 0.0004 BFGS: 28 15:47:13 -71.995498 0.0004 BFGS: 29 15:47:13 -71.995498 0.0003 BFGS: 30 15:47:13 -71.995498 0.0002 BFGS: 31 15:47:13 -71.995498 0.0001 BFGS: 32 15:47:13 -71.995498 0.0000 BFGS: 33 15:47:13 -71.995498 0.0000 BFGS: 34 15:47:13 -71.995498 0.0000 BFGS: 35 15:47:13 -71.995498 0.0000 Minimization converged after 35 steps. Maximum force component: 2.63693408484488e-09 eV/Angstrom Maximum stress component: 3.089807804372611e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[7.54493579e-01 3.76488351e-01 5.84565546e-01] [7.45506421e-01 1.23511649e-01 8.45655461e-02] [2.45506421e-01 3.76488351e-01 9.15434454e-01] [2.54493579e-01 1.23511649e-01 4.15434454e-01] [2.45506421e-01 6.23511649e-01 4.15434454e-01] [2.54493579e-01 8.76488351e-01 9.15434454e-01] [7.54493579e-01 6.23511649e-01 8.45655461e-02] [7.45506421e-01 8.76488351e-01 5.84565546e-01] [7.28947300e-33 3.79606396e-01 2.50000000e-01] [5.00000000e-01 1.20393604e-01 7.50000000e-01] [0.00000000e+00 6.20393604e-01 7.50000000e-01] [5.00000000e-01 8.79606396e-01 2.50000000e-01]] cellpar = Cell([[4.709316127362315, 4.6393002581915766e-36, 0.0], [1.2036420442501046e-36, 5.667371041306042, 0.0], [0.0, 0.0, 4.905740261921454]]) forces = [[ 1.67577635e-09 -3.57740436e-10 2.63693408e-09] [-1.67577635e-09 3.57740436e-10 2.63693408e-09] [-1.67577635e-09 -3.57740436e-10 -2.63693408e-09] [ 1.67577635e-09 3.57740436e-10 -2.63693408e-09] [-1.67577635e-09 3.57740436e-10 -2.63693408e-09] [ 1.67577635e-09 -3.57740436e-10 -2.63693408e-09] [ 1.67577635e-09 3.57740436e-10 2.63693408e-09] [-1.67577635e-09 -3.57740436e-10 2.63693408e-09] [ 2.84913296e-46 1.34151957e-09 0.00000000e+00] [-2.84913296e-46 -1.34151957e-09 2.41871669e-31] [-2.84913296e-46 -1.34151957e-09 -9.07018759e-32] [ 2.84913296e-46 1.34151957e-09 0.00000000e+00]] stress = [-3.08980780e-10 -2.91726212e-10 -1.76746516e-10 0.00000000e+00 0.00000000e+00 -9.23657506e-34] energy per atom = -5.999624873127044 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0