element(s): ['O', 'Ta'] AFLOW prototype label: A5B2_mC14_5_a2c_c Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.1267', '0.85049048', '1.0000163', '122.7679', '0.22271538', '0.28522316', '0.43770237', '0.45889953', '0.77817394', '0.79213236', '0.85336066', '0.6019716', '0.46330757', '0.79370775'] model name: Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Ta'] representative atom coordinates = [[0. 0.22271538 0. ] [0.78522316 0.93770237 0.45889953] [0.27817394 0.29213236 0.85336066] [0.6019716 0.46330757 0.79370775]] spacegroup = 5 cell = [[6.1267, 0, 0], [0, 5.2107, 0], [-3.3160520602458, 0, 5.1518420951869]] ========================================= Step Time Energy fmax BFGS: 0 15:44:10 -105.009457 8.220915 BFGS: 1 15:44:10 -106.454354 3.052419 BFGS: 2 15:44:10 -107.516262 2.542795 BFGS: 3 15:44:10 -107.981024 2.258821 BFGS: 4 15:44:10 -108.045030 1.703459 BFGS: 5 15:44:10 -108.177645 1.608801 BFGS: 6 15:44:10 -108.302568 1.668962 BFGS: 7 15:44:10 -108.405901 1.640270 BFGS: 8 15:44:10 -108.501652 1.588502 BFGS: 9 15:44:10 -108.591608 1.523822 BFGS: 10 15:44:10 -108.676143 1.451855 BFGS: 11 15:44:10 -108.755270 1.374659 BFGS: 12 15:44:10 -108.828979 1.293397 BFGS: 13 15:44:10 -108.897256 1.208947 BFGS: 14 15:44:10 -108.960131 1.122308 BFGS: 15 15:44:10 -109.017660 1.034221 BFGS: 16 15:44:10 -109.069930 0.945271 BFGS: 17 15:44:10 -109.117049 0.855932 BFGS: 18 15:44:10 -109.159148 0.766603 BFGS: 19 15:44:10 -109.196380 0.677633 BFGS: 20 15:44:10 -109.228791 0.581186 BFGS: 21 15:44:10 -109.253605 0.455643 BFGS: 22 15:44:10 -109.270781 0.312661 BFGS: 23 15:44:10 -109.281590 0.243307 BFGS: 24 15:44:10 -109.287132 0.272679 BFGS: 25 15:44:10 -109.289566 0.281440 BFGS: 26 15:44:10 -109.297489 0.269227 BFGS: 27 15:44:10 -109.307149 0.227130 BFGS: 28 15:44:10 -109.316356 0.225070 BFGS: 29 15:44:10 -109.324904 0.270717 BFGS: 30 15:44:10 -109.332565 0.289031 BFGS: 31 15:44:10 -109.339837 0.243602 BFGS: 32 15:44:10 -109.347884 0.179002 BFGS: 33 15:44:10 -109.355700 0.201480 BFGS: 34 15:44:10 -109.360714 0.200370 BFGS: 35 15:44:10 -109.363691 0.205831 BFGS: 36 15:44:10 -109.366711 0.194475 BFGS: 37 15:44:10 -109.343885 0.915768 BFGS: 38 15:44:10 -109.370934 0.215836 BFGS: 39 15:44:10 -109.374281 0.134298 BFGS: 40 15:44:10 -109.376876 0.118757 BFGS: 41 15:44:10 -109.379468 0.129598 BFGS: 42 15:44:10 -109.380522 0.105511 BFGS: 43 15:44:10 -109.381615 0.084854 BFGS: 44 15:44:10 -109.382987 0.098164 BFGS: 45 15:44:10 -109.384444 0.101755 BFGS: 46 15:44:10 -109.385683 0.072103 BFGS: 47 15:44:10 -109.386535 0.068202 BFGS: 48 15:44:10 -109.387074 0.061238 BFGS: 49 15:44:10 -109.387445 0.058805 BFGS: 50 15:44:10 -109.387689 0.049454 BFGS: 51 15:44:10 -109.387864 0.039027 BFGS: 52 15:44:10 -109.388043 0.030905 BFGS: 53 15:44:10 -109.388254 0.046579 BFGS: 54 15:44:10 -109.388454 0.047466 BFGS: 55 15:44:10 -109.388586 0.031054 BFGS: 56 15:44:10 -109.388646 0.012552 BFGS: 57 15:44:10 -109.388667 0.006907 BFGS: 58 15:44:10 -109.388672 0.002834 BFGS: 59 15:44:10 -109.388672 0.000657 BFGS: 60 15:44:10 -109.388672 0.000106 BFGS: 61 15:44:10 -109.388672 0.000013 BFGS: 62 15:44:10 -109.388672 0.000006 BFGS: 63 15:44:10 -109.388672 0.000003 BFGS: 64 15:44:10 -109.388672 0.000000 BFGS: 65 15:44:10 -109.388672 0.000000 BFGS: 66 15:44:10 -109.388672 0.000000 Minimization converged after 66 steps. Maximum force component: 6.589242960992641e-09 eV/Angstrom Maximum stress component: 1.7203515257840118e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[2.15887998e-35 2.02561070e-01 3.65540593e-35] [5.00000000e-01 7.02561070e-01 3.29249696e-18] [7.88328559e-01 9.66139033e-01 4.74307009e-01] [2.11671441e-01 9.66139033e-01 5.25692991e-01] [2.88328559e-01 4.66139033e-01 4.74307009e-01] [7.11671441e-01 4.66139033e-01 5.25692991e-01] [3.03247975e-01 2.92620666e-01 8.39100460e-01] [6.96752025e-01 2.92620666e-01 1.60899540e-01] [8.03247975e-01 7.92620666e-01 8.39100460e-01] [1.96752025e-01 7.92620666e-01 1.60899540e-01] [6.28728852e-01 4.44459756e-01 8.07018033e-01] [3.71271148e-01 4.44459756e-01 1.92981967e-01] [1.28728852e-01 9.44459756e-01 8.07018033e-01] [8.71271148e-01 9.44459756e-01 1.92981967e-01]] cellpar = Cell([[5.575605065886873, 5.151239756256824e-19, 0.0515092753268351], [3.7460144228762046e-19, 5.222843098265952, 2.053389356339306e-18], [-2.984399352313909, 1.6164070906789725e-18, 5.24114615181662]]) forces = [[-9.43131260e-29 -1.31495131e-09 -5.16980308e-28] [-9.43131260e-29 -1.31495131e-09 -5.16980308e-28] [ 6.58924296e-09 1.79960439e-11 2.67067311e-09] [-6.58924296e-09 1.79960439e-11 -2.67067311e-09] [ 6.58924296e-09 1.79960439e-11 2.67067311e-09] [-6.58924296e-09 1.79960439e-11 -2.67067311e-09] [ 2.56074206e-09 -2.47459264e-09 -4.42738236e-10] [-2.56074206e-09 -2.47459264e-09 4.42738236e-10] [ 2.56074206e-09 -2.47459264e-09 -4.42738236e-10] [-2.56074206e-09 -2.47459264e-09 4.42738236e-10] [ 5.83731108e-10 3.11407212e-09 -1.27988141e-09] [-5.83731108e-10 3.11407212e-09 1.27988141e-09] [ 5.83731108e-10 3.11407212e-09 -1.27988141e-09] [-5.83731108e-10 3.11407212e-09 1.27988141e-09]] stress = [ 8.02882209e-11 1.21876123e-10 6.33812052e-11 -1.25261903e-26 1.72035153e-10 -3.39707976e-26] energy per atom = -7.8134765966591 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0