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 18:13:02 -105.009457 8.2209 BFGS: 1 18:13:02 -106.454354 3.0524 BFGS: 2 18:13:02 -107.516262 2.5428 BFGS: 3 18:13:02 -107.981024 2.2588 BFGS: 4 18:13:02 -108.045030 1.7035 BFGS: 5 18:13:02 -108.177645 1.6088 BFGS: 6 18:13:02 -108.302568 1.6690 BFGS: 7 18:13:02 -108.405901 1.6403 BFGS: 8 18:13:02 -108.501652 1.5885 BFGS: 9 18:13:02 -108.591608 1.5238 BFGS: 10 18:13:03 -108.676143 1.4519 BFGS: 11 18:13:03 -108.755270 1.3747 BFGS: 12 18:13:03 -108.828979 1.2934 BFGS: 13 18:13:03 -108.897256 1.2089 BFGS: 14 18:13:03 -108.960131 1.1223 BFGS: 15 18:13:03 -109.017660 1.0342 BFGS: 16 18:13:03 -109.069930 0.9453 BFGS: 17 18:13:03 -109.117049 0.8559 BFGS: 18 18:13:03 -109.159148 0.7666 BFGS: 19 18:13:03 -109.196380 0.6776 BFGS: 20 18:13:03 -109.228791 0.5812 BFGS: 21 18:13:03 -109.253605 0.4556 BFGS: 22 18:13:03 -109.270781 0.3127 BFGS: 23 18:13:03 -109.281590 0.2433 BFGS: 24 18:13:03 -109.287132 0.2727 BFGS: 25 18:13:03 -109.289566 0.2814 BFGS: 26 18:13:03 -109.297489 0.2692 BFGS: 27 18:13:03 -109.307149 0.2271 BFGS: 28 18:13:03 -109.316356 0.2251 BFGS: 29 18:13:03 -109.324904 0.2707 BFGS: 30 18:13:03 -109.332565 0.2890 BFGS: 31 18:13:03 -109.339837 0.2436 BFGS: 32 18:13:03 -109.347884 0.1790 BFGS: 33 18:13:03 -109.355700 0.2015 BFGS: 34 18:13:03 -109.360714 0.2004 BFGS: 35 18:13:03 -109.363691 0.2058 BFGS: 36 18:13:03 -109.366711 0.1945 BFGS: 37 18:13:03 -109.343885 0.9158 BFGS: 38 18:13:03 -109.370934 0.2158 BFGS: 39 18:13:03 -109.374281 0.1343 BFGS: 40 18:13:03 -109.376876 0.1188 BFGS: 41 18:13:03 -109.379468 0.1296 BFGS: 42 18:13:03 -109.380522 0.1055 BFGS: 43 18:13:03 -109.381615 0.0849 BFGS: 44 18:13:03 -109.382987 0.0982 BFGS: 45 18:13:03 -109.384444 0.1018 BFGS: 46 18:13:03 -109.385683 0.0721 BFGS: 47 18:13:03 -109.386535 0.0682 BFGS: 48 18:13:03 -109.387074 0.0612 BFGS: 49 18:13:03 -109.387445 0.0588 BFGS: 50 18:13:03 -109.387689 0.0495 BFGS: 51 18:13:03 -109.387864 0.0390 BFGS: 52 18:13:03 -109.388043 0.0309 BFGS: 53 18:13:03 -109.388254 0.0466 BFGS: 54 18:13:03 -109.388454 0.0475 BFGS: 55 18:13:03 -109.388586 0.0311 BFGS: 56 18:13:03 -109.388646 0.0126 BFGS: 57 18:13:03 -109.388667 0.0069 BFGS: 58 18:13:03 -109.388672 0.0028 BFGS: 59 18:13:03 -109.388672 0.0007 BFGS: 60 18:13:03 -109.388672 0.0001 BFGS: 61 18:13:03 -109.388672 0.0000 BFGS: 62 18:13:03 -109.388672 0.0000 BFGS: 63 18:13:03 -109.388672 0.0000 BFGS: 64 18:13:03 -109.388672 0.0000 BFGS: 65 18:13:03 -109.388672 0.0000 BFGS: 66 18:13:03 -109.388672 0.0000 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