element(s): ['O', 'Ti'] AFLOW prototype label: AB6_hP14_163_c_i Parameter names: ['a', 'c/a', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2263', '1.8518263', '0.33180195', '0.99604897', '0.38086731'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.33180195 0.99604897 0.38086731]] spacegroup = 163 cell = [[5.2263, 0, 0], [-2.61315, 4.5261085677986, 0], [0, 0, 9.6782]] ========================================= Step Time Energy fmax BFGS: 0 09:28:21 -74.244152 1.9924 BFGS: 1 09:28:21 -74.486783 1.9489 BFGS: 2 09:28:21 -74.867237 1.8134 BFGS: 3 09:28:21 -75.172522 1.5933 BFGS: 4 09:28:21 -75.390937 1.3002 BFGS: 5 09:28:21 -75.536364 0.9725 BFGS: 6 09:28:21 -75.642055 0.6530 BFGS: 7 09:28:21 -75.732624 0.5486 BFGS: 8 09:28:21 -75.801582 0.4178 BFGS: 9 09:28:21 -75.837202 0.2131 BFGS: 10 09:28:21 -75.846552 0.1629 BFGS: 11 09:28:21 -75.854860 0.1272 BFGS: 12 09:28:21 -75.858136 0.0926 BFGS: 13 09:28:21 -75.859565 0.0621 BFGS: 14 09:28:21 -75.859914 0.0854 BFGS: 15 09:28:21 -75.860160 0.0947 BFGS: 16 09:28:21 -75.860603 0.0966 BFGS: 17 09:28:21 -75.861220 0.0810 BFGS: 18 09:28:21 -75.861775 0.0478 BFGS: 19 09:28:21 -75.862085 0.0246 BFGS: 20 09:28:21 -75.862249 0.0188 BFGS: 21 09:28:21 -75.862357 0.0118 BFGS: 22 09:28:21 -75.862411 0.0058 BFGS: 23 09:28:21 -75.862422 0.0015 BFGS: 24 09:28:21 -75.862423 0.0002 BFGS: 25 09:28:21 -75.862423 0.0000 BFGS: 26 09:28:21 -75.862423 0.0000 BFGS: 27 09:28:21 -75.862423 0.0000 BFGS: 28 09:28:21 -75.862423 0.0000 BFGS: 29 09:28:21 -75.862423 0.0000 Minimization converged after 29 steps. Maximum force component: 1.9382181262355487e-09 eV/Angstrom Maximum stress component: 2.4964533237813696e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ] [0.32856939 0.9988883 0.37487525] [0.0011117 0.32968109 0.37487525] [0.67031891 0.67143061 0.37487525] [0.0011117 0.67143061 0.12512475] [0.67031891 0.9988883 0.12512475] [0.32856939 0.32968109 0.12512475] [0.67143061 0.0011117 0.62512475] [0.9988883 0.67031891 0.62512475] [0.32968109 0.32856939 0.62512475] [0.9988883 0.32856939 0.87487525] [0.32968109 0.0011117 0.87487525] [0.67143061 0.67031891 0.87487525]] cellpar = Cell([[5.056137091422626, 2.5478763814899184e-17, 2.380766765297834e-37], [-2.528068545711313, 4.378743166188754, 2.3995734005897523e-37], [8.96206913787843e-37, -7.329397764936669e-37, 9.554472040018155]]) forces = [[-3.32382407e-31 -1.67493339e-48 2.51238315e-30] [-1.99429444e-30 1.15140643e-30 5.02476631e-30] [ 2.60740145e-10 -1.93821813e-09 2.44406437e-10] [ 1.54817606e-09 1.19491665e-09 2.44406437e-10] [-1.80891621e-09 7.43301474e-10 2.44406437e-10] [ 1.80891621e-09 7.43301474e-10 -2.44406437e-10] [-2.60740145e-10 -1.93821813e-09 -2.44406437e-10] [-1.54817606e-09 1.19491665e-09 -2.44406437e-10] [-2.60740145e-10 1.93821813e-09 -2.44406437e-10] [-1.54817606e-09 -1.19491665e-09 -2.44406437e-10] [ 1.80891621e-09 -7.43301474e-10 -2.44406437e-10] [-1.80891621e-09 -7.43301474e-10 2.44406437e-10] [ 2.60740145e-10 1.93821813e-09 2.44406437e-10] [ 1.54817606e-09 -1.19491665e-09 2.44406437e-10]] stress = [ 1.38407547e-10 1.38407547e-10 2.49645332e-10 -1.57131415e-32 -1.08863838e-32 -6.54817502e-28] energy per atom = -5.418744518801917 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0