element(s): ['O', 'Ti'] AFLOW prototype label: A2B_tI12_141_e_a Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8632', '2.5169549', '0.082162856'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0. 0. 0.20716286] [0. 0. 0. ]] spacegroup = 141 cell = [[3.8632, 0, 0], [0, 3.8632, 0], [0, 0, 9.7235]] ========================================= Step Time Energy fmax BFGS: 0 16:08:17 -44.237479 2.856745 BFGS: 1 16:08:17 -45.077574 2.239948 BFGS: 2 16:08:17 -45.867171 1.730178 BFGS: 3 16:08:17 -46.482723 1.353968 BFGS: 4 16:08:17 -46.972745 1.537635 BFGS: 5 16:08:17 -47.346425 3.455263 BFGS: 6 16:08:17 -47.743723 4.771937 BFGS: 7 16:08:17 -48.100059 4.913291 BFGS: 8 16:08:17 -48.406668 4.383638 BFGS: 9 16:08:17 -48.650142 3.631959 BFGS: 10 16:08:17 -48.827020 3.017566 BFGS: 11 16:08:17 -48.951373 2.775267 BFGS: 12 16:08:17 -49.044830 2.562828 BFGS: 13 16:08:17 -49.115968 2.223137 BFGS: 14 16:08:17 -49.185445 1.885979 BFGS: 15 16:08:17 -49.262919 1.566261 BFGS: 16 16:08:17 -49.348764 1.267604 BFGS: 17 16:08:17 -49.438932 0.989659 BFGS: 18 16:08:17 -49.525111 0.706709 BFGS: 19 16:08:17 -49.595586 0.407348 BFGS: 20 16:08:17 -49.634815 0.105465 BFGS: 21 16:08:17 -49.637123 0.102862 BFGS: 22 16:08:17 -49.637408 0.100284 BFGS: 23 16:08:17 -49.638116 0.090064 BFGS: 24 16:08:17 -49.638400 0.072661 BFGS: 25 16:08:18 -49.638648 0.022317 BFGS: 26 16:08:18 -49.638675 0.003081 BFGS: 27 16:08:18 -49.638677 0.000347 BFGS: 28 16:08:18 -49.638677 0.000026 BFGS: 29 16:08:18 -49.638677 0.000001 BFGS: 30 16:08:18 -49.638677 0.000000 BFGS: 31 16:08:18 -49.638677 0.000000 Minimization converged after 31 steps. Maximum force component: 1.4816970474981129e-09 eV/Angstrom Maximum stress component: 2.476679053694246e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[1.20803155e-33 0.00000000e+00 1.57311513e-01] [5.00000000e-01 5.00000000e-01 6.57311513e-01] [0.00000000e+00 5.00000000e-01 4.07311513e-01] [5.00000000e-01 3.11646678e-33 9.07311513e-01] [5.00000000e-01 0.00000000e+00 5.92688487e-01] [2.86994891e-33 5.00000000e-01 9.26884871e-02] [5.00000000e-01 5.00000000e-01 3.42688487e-01] [0.00000000e+00 2.40018208e-32 8.42688487e-01] [0.00000000e+00 1.34491043e-32 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.24841421e-32 5.00000000e-01 2.50000000e-01] [5.00000000e-01 2.23933218e-32 7.50000000e-01]] cellpar = Cell([[3.831507437789976, -9.568675632955011e-37, -1.6189153061759196e-41], [-3.4367343194162988e-37, 3.8315074377899765, -3.4260759064034884e-19], [-1.1739872160462783e-40, -7.823986859832758e-19, 10.331033073744287]]) forces = [[ 8.11713640e-33 -1.12149694e-28 1.48169705e-09] [ 2.21376447e-32 -1.12261859e-28 1.48169705e-09] [ 1.41680926e-31 -1.12197659e-28 1.48169705e-09] [ 4.72269754e-32 -1.12230866e-28 1.48169705e-09] [ 1.47584298e-32 1.12077378e-28 -1.48169705e-09] [ 5.90337193e-33 1.12092137e-28 -1.48169705e-09] [-1.41680926e-31 1.12223487e-28 -1.48169705e-09] [ 2.83361852e-31 1.12196921e-28 -1.48169705e-09] [-4.72269754e-32 -2.09569703e-31 1.87394054e-50] [ 4.72269754e-32 2.81886009e-31 -7.95873838e-32] [-9.44539508e-32 1.13639910e-31 -1.01615086e-50] [-4.72269754e-32 1.41680926e-31 -1.26688938e-50]] stress = [-3.82314079e-11 -3.82314079e-11 -2.47667905e-10 6.00469555e-29 2.00270516e-50 3.16880020e-64] energy per atom = -4.136556421172141 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0