element(s): ['Ag', 'O'] AFLOW prototype label: AB_mP8_14_ad_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.7834', '0.62530691', '0.95924543', '105.6535', '0.70713009', '0.34932248', '0.76685707'] model name: Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'Ag', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0. ] [0.29286991 0.34932248 0.52601284]] spacegroup = 14 cell = [[9.0299, 0, 0], [0, 3.6164, 0], [-4.3670591733943, 0, 3.4213695307687]] ========================================= Step Time Energy fmax BFGS: 0 16:12:14 -17.353453 7.0095 BFGS: 1 16:12:14 -18.659848 5.4060 BFGS: 2 16:12:14 -19.639222 4.1209 BFGS: 3 16:12:14 -20.374695 3.0704 BFGS: 4 16:12:14 -20.922213 2.1875 BFGS: 5 16:12:14 -21.322529 1.4327 BFGS: 6 16:12:14 -21.609741 1.3701 BFGS: 7 16:12:14 -21.819721 1.4557 BFGS: 8 16:12:14 -21.972232 1.4765 BFGS: 9 16:12:14 -22.107235 1.6077 BFGS: 10 16:12:14 -22.242707 1.7143 BFGS: 11 16:12:14 -22.382333 1.7856 BFGS: 12 16:12:14 -22.525563 1.8208 BFGS: 13 16:12:14 -22.670195 1.8155 BFGS: 14 16:12:14 -22.812805 1.7623 BFGS: 15 16:12:14 -22.948766 1.6507 BFGS: 16 16:12:14 -23.067472 1.4761 BFGS: 17 16:12:14 -23.165227 1.2470 BFGS: 18 16:12:14 -23.245827 1.0854 BFGS: 19 16:12:14 -23.328498 0.8666 BFGS: 20 16:12:14 -23.446641 1.1540 BFGS: 21 16:12:14 -23.603575 1.3605 BFGS: 22 16:12:14 -23.724822 1.2162 BFGS: 23 16:12:14 -23.783916 0.8068 BFGS: 24 16:12:14 -23.802244 0.5322 BFGS: 25 16:12:14 -23.832987 0.3063 BFGS: 26 16:12:14 -23.859814 0.3065 BFGS: 27 16:12:14 -23.864195 0.2472 BFGS: 28 16:12:14 -23.866829 0.1758 BFGS: 29 16:12:14 -23.870913 0.1753 BFGS: 30 16:12:14 -23.875214 0.1785 BFGS: 31 16:12:14 -23.877933 0.1294 BFGS: 32 16:12:14 -23.878773 0.0787 BFGS: 33 16:12:14 -23.879051 0.0541 BFGS: 34 16:12:14 -23.879333 0.0579 BFGS: 35 16:12:14 -23.879715 0.0447 BFGS: 36 16:12:14 -23.879941 0.0195 BFGS: 37 16:12:14 -23.879994 0.0054 BFGS: 38 16:12:14 -23.879998 0.0022 BFGS: 39 16:12:14 -23.879998 0.0021 BFGS: 40 16:12:14 -23.879998 0.0019 BFGS: 41 16:12:14 -23.879999 0.0017 BFGS: 42 16:12:14 -23.879999 0.0013 BFGS: 43 16:12:14 -23.880000 0.0006 BFGS: 44 16:12:14 -23.880000 0.0005 BFGS: 45 16:12:14 -23.880000 0.0003 BFGS: 46 16:12:14 -23.880000 0.0003 BFGS: 47 16:12:14 -23.880000 0.0002 BFGS: 48 16:12:14 -23.880000 0.0001 BFGS: 49 16:12:14 -23.880000 0.0000 BFGS: 50 16:12:14 -23.880000 0.0000 BFGS: 51 16:12:14 -23.880000 0.0000 BFGS: 52 16:12:14 -23.880000 0.0000 Minimization converged after 52 steps. Maximum force component: 1.0294235658773843e-09 eV/Angstrom Maximum stress component: 2.121580362392972e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.41917931e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.02764805e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 1.00000000e+00 1.00000000e+00] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 3.54155277e-11 3.24509540e-12]] cellpar = Cell([[9.094285523792387, -3.838807595189193e-18, -0.19612444447201907], [-1.7496419465031283e-18, 3.2160630821527048, 2.9788036320321885e-17], [-4.477802299802349, 2.853131976859062e-17, 3.313377704064673]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.57724166e-10 1.02942357e-09 -8.56811263e-11] [-5.57724166e-10 1.02942357e-09 8.56811263e-11] [-5.57724166e-10 -1.02942357e-09 8.56811263e-11] [ 5.57724166e-10 -1.02942357e-09 -8.56811263e-11]] stress = [-2.42281415e-11 -1.50240940e-10 -2.12158036e-10 -4.22823446e-26 -4.96117521e-11 -9.88657364e-27] energy per atom = -2.985000002076623 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_mP8_14_ad_e, while relaxed is AB_cF8_225_a_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.