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 12:01:10 -17.353453 7.009479 BFGS: 1 12:01:10 -18.659848 5.406026 BFGS: 2 12:01:10 -19.639222 4.120860 BFGS: 3 12:01:10 -20.374695 3.070407 BFGS: 4 12:01:10 -20.922213 2.187523 BFGS: 5 12:01:10 -21.322529 1.432685 BFGS: 6 12:01:10 -21.609741 1.370094 BFGS: 7 12:01:10 -21.819721 1.455690 BFGS: 8 12:01:10 -21.972232 1.476546 BFGS: 9 12:01:10 -22.107235 1.607708 BFGS: 10 12:01:10 -22.242707 1.714285 BFGS: 11 12:01:10 -22.382333 1.785575 BFGS: 12 12:01:10 -22.525563 1.820787 BFGS: 13 12:01:10 -22.670195 1.815473 BFGS: 14 12:01:10 -22.812805 1.762266 BFGS: 15 12:01:10 -22.948766 1.650690 BFGS: 16 12:01:10 -23.067472 1.476056 BFGS: 17 12:01:10 -23.165227 1.247043 BFGS: 18 12:01:10 -23.245827 1.085357 BFGS: 19 12:01:10 -23.328498 0.866572 BFGS: 20 12:01:10 -23.446641 1.153982 BFGS: 21 12:01:10 -23.603575 1.360450 BFGS: 22 12:01:10 -23.724822 1.216195 BFGS: 23 12:01:11 -23.783916 0.806814 BFGS: 24 12:01:11 -23.802244 0.532156 BFGS: 25 12:01:11 -23.832987 0.306327 BFGS: 26 12:01:11 -23.859814 0.306467 BFGS: 27 12:01:11 -23.864195 0.247206 BFGS: 28 12:01:11 -23.866829 0.175751 BFGS: 29 12:01:11 -23.870913 0.175302 BFGS: 30 12:01:11 -23.875214 0.178515 BFGS: 31 12:01:11 -23.877933 0.129449 BFGS: 32 12:01:11 -23.878773 0.078698 BFGS: 33 12:01:11 -23.879051 0.054110 BFGS: 34 12:01:11 -23.879333 0.057919 BFGS: 35 12:01:11 -23.879715 0.044694 BFGS: 36 12:01:11 -23.879941 0.019514 BFGS: 37 12:01:11 -23.879994 0.005357 BFGS: 38 12:01:11 -23.879998 0.002178 BFGS: 39 12:01:11 -23.879998 0.002082 BFGS: 40 12:01:11 -23.879998 0.001909 BFGS: 41 12:01:11 -23.879999 0.001727 BFGS: 42 12:01:11 -23.879999 0.001317 BFGS: 43 12:01:11 -23.880000 0.000645 BFGS: 44 12:01:11 -23.880000 0.000459 BFGS: 45 12:01:11 -23.880000 0.000341 BFGS: 46 12:01:11 -23.880000 0.000265 BFGS: 47 12:01:11 -23.880000 0.000188 BFGS: 48 12:01:11 -23.880000 0.000065 BFGS: 49 12:01:11 -23.880000 0.000010 BFGS: 50 12:01:11 -23.880000 0.000001 BFGS: 51 12:01:11 -23.880000 0.000000 BFGS: 52 12:01:11 -23.880000 0.000000 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.