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 15:51:35 -44.237479 2.8567 BFGS: 1 15:51:35 -45.077574 2.2399 BFGS: 2 15:51:35 -45.867171 1.7302 BFGS: 3 15:51:35 -46.482723 1.3540 BFGS: 4 15:51:35 -46.972745 1.5376 BFGS: 5 15:51:35 -47.346425 3.4553 BFGS: 6 15:51:35 -47.743723 4.7719 BFGS: 7 15:51:35 -48.100059 4.9133 BFGS: 8 15:51:35 -48.406668 4.3836 BFGS: 9 15:51:35 -48.650142 3.6320 BFGS: 10 15:51:35 -48.827020 3.0176 BFGS: 11 15:51:35 -48.951373 2.7753 BFGS: 12 15:51:35 -49.044830 2.5628 BFGS: 13 15:51:35 -49.115968 2.2231 BFGS: 14 15:51:35 -49.185445 1.8860 BFGS: 15 15:51:35 -49.262919 1.5663 BFGS: 16 15:51:35 -49.348764 1.2676 BFGS: 17 15:51:35 -49.438932 0.9897 BFGS: 18 15:51:35 -49.525111 0.7067 BFGS: 19 15:51:35 -49.595586 0.4073 BFGS: 20 15:51:35 -49.634815 0.1055 BFGS: 21 15:51:35 -49.637123 0.1029 BFGS: 22 15:51:35 -49.637408 0.1003 BFGS: 23 15:51:35 -49.638116 0.0901 BFGS: 24 15:51:35 -49.638400 0.0727 BFGS: 25 15:51:35 -49.638648 0.0223 BFGS: 26 15:51:35 -49.638675 0.0031 BFGS: 27 15:51:35 -49.638677 0.0003 BFGS: 28 15:51:35 -49.638677 0.0000 BFGS: 29 15:51:35 -49.638677 0.0000 BFGS: 30 15:51:35 -49.638677 0.0000 BFGS: 31 15:51:35 -49.638677 0.0000 Minimization converged after 31 steps. Maximum force component: 1.4816925639748455e-09 eV/Angstrom Maximum stress component: 2.4764933494109864e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 1.60849898e-33 1.57311513e-01] [5.00000000e-01 5.00000000e-01 6.57311513e-01] [2.69665911e-32 5.00000000e-01 4.07311513e-01] [5.00000000e-01 2.89529817e-32 9.07311513e-01] [5.00000000e-01 0.00000000e+00 5.92688487e-01] [0.00000000e+00 5.00000000e-01 9.26884871e-02] [5.00000000e-01 5.00000000e-01 3.42688487e-01] [0.00000000e+00 2.41274848e-32 8.42688487e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 2.41274848e-33 7.50000000e-01]] cellpar = Cell([[3.831507437789977, -2.369872022423573e-36, 2.2045908110930655e-38], [-9.971805136447938e-37, 3.8315074377899796, -1.4008503546510177e-17], [2.467948245087046e-37, -3.554435470749663e-17, 10.331033073744297]]) forces = [[ 4.42752894e-33 -5.09858135e-27 1.48169256e-09] [ 5.90337193e-33 -5.09792017e-27 1.48169256e-09] [ 2.12521389e-31 -5.09780505e-27 1.48169256e-09] [ 3.30588828e-31 -5.09784490e-27 1.48169256e-09] [-2.36134877e-32 5.09763681e-27 -1.48169256e-09] [-2.65651737e-32 5.09782571e-27 -1.48169256e-09] [-2.83361852e-31 5.09784933e-27 -1.48169256e-09] [ 6.37564168e-31 5.09784638e-27 -1.48169256e-09] [ 2.59748365e-31 -1.03899346e-30 -2.54679628e-31] [ 1.41680926e-31 -1.22790136e-30 -6.20781594e-31] [-3.77815803e-31 -5.66723705e-31 2.54679628e-31] [-1.65294414e-31 -8.50085557e-31 3.10802647e-48]] stress = [-3.82219142e-11 -3.82219142e-11 -2.47649335e-10 3.57675213e-26 -4.20977385e-47 3.95048121e-63] energy per atom = -4.136556421172142 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0