element(s): ['Pd', 'Ti'] AFLOW prototype label: A3B2_oC20_63_cg_g Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'x3', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.4661', '0.32731697', '0.32657731', '0.26879299', '0.30539841', '0.7715998', '0.39420828', '0.26366438'] model name: MEAM_LAMMPS_JeongParkDo_2018_PdTi__MO_086900950763_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pd', 'Pd', 'Ti'] representative atom coordinates = [[0. 0.26879299 0.25 ] [0.30539841 0.7715998 0.25 ] [0.39420828 0.26366438 0.25 ]] spacegroup = 63 cell = [[14.4661, 0, 0], [0, 4.735, 0], [0, 0, 4.7243]] ========================================= Step Time Energy fmax BFGS: 0 15:30:31 -97.518962 1.032946 BFGS: 1 15:30:31 -97.674590 0.888632 BFGS: 2 15:30:31 -98.041139 0.745631 BFGS: 3 15:30:31 -98.187970 0.705673 BFGS: 4 15:30:31 -98.224836 0.646998 BFGS: 5 15:30:31 -98.269997 0.544733 BFGS: 6 15:30:31 -98.314894 0.441117 BFGS: 7 15:30:31 -98.366244 0.352323 BFGS: 8 15:30:31 -98.419157 0.319638 BFGS: 9 15:30:31 -98.461571 0.242837 BFGS: 10 15:30:31 -98.484027 0.213437 BFGS: 11 15:30:31 -98.493089 0.223601 BFGS: 12 15:30:31 -98.514104 0.235450 BFGS: 13 15:30:31 -98.520211 0.230562 BFGS: 14 15:30:31 -98.527391 0.218022 BFGS: 15 15:30:31 -98.536948 0.196229 BFGS: 16 15:30:31 -98.554052 0.184460 BFGS: 17 15:30:31 -98.569479 0.118144 BFGS: 18 15:30:31 -98.576506 0.086472 BFGS: 19 15:30:31 -98.578496 0.093994 BFGS: 20 15:30:31 -98.580162 0.101175 BFGS: 21 15:30:31 -98.583042 0.106782 BFGS: 22 15:30:31 -98.585895 0.102536 BFGS: 23 15:30:31 -98.587832 0.090057 BFGS: 24 15:30:32 -98.589023 0.078096 BFGS: 25 15:30:32 -98.590361 0.067473 BFGS: 26 15:30:32 -98.591982 0.063087 BFGS: 27 15:30:32 -98.593464 0.055761 BFGS: 28 15:30:32 -98.594648 0.061403 BFGS: 29 15:30:32 -98.596045 0.061539 BFGS: 30 15:30:32 -98.598451 0.062283 BFGS: 31 15:30:32 -98.601815 0.063213 BFGS: 32 15:30:32 -98.604503 0.042783 BFGS: 33 15:30:32 -98.605819 0.018308 BFGS: 34 15:30:32 -98.605939 0.011821 BFGS: 35 15:30:32 -98.605952 0.010561 BFGS: 36 15:30:32 -98.605956 0.010568 BFGS: 37 15:30:32 -98.605972 0.009786 BFGS: 38 15:30:32 -98.605997 0.007686 BFGS: 39 15:30:32 -98.606029 0.003780 BFGS: 40 15:30:32 -98.606046 0.001863 BFGS: 41 15:30:32 -98.606049 0.000441 BFGS: 42 15:30:32 -98.606049 0.000063 BFGS: 43 15:30:32 -98.606049 0.000004 BFGS: 44 15:30:32 -98.606049 0.000000 BFGS: 45 15:30:32 -98.606049 0.000000 BFGS: 46 15:30:32 -98.606049 0.000000 Minimization converged after 46 steps. Maximum force component: 2.2774339956217406e-09 eV/Angstrom Maximum stress component: 1.5484137268064427e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[3.43222874e-53 2.50000000e-01 2.50000000e-01] [0.00000000e+00 7.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [2.95812045e-01 7.50000000e-01 2.50000000e-01] [7.04187955e-01 2.50000000e-01 7.50000000e-01] [7.04187955e-01 7.50000000e-01 2.50000000e-01] [2.95812045e-01 2.50000000e-01 7.50000000e-01] [7.95812045e-01 2.50000000e-01 2.50000000e-01] [2.04187955e-01 7.50000000e-01 7.50000000e-01] [2.04187955e-01 2.50000000e-01 2.50000000e-01] [7.95812045e-01 7.50000000e-01 7.50000000e-01] [3.96860541e-01 2.50000000e-01 2.50000000e-01] [6.03139459e-01 7.50000000e-01 7.50000000e-01] [6.03139459e-01 2.50000000e-01 2.50000000e-01] [3.96860541e-01 7.50000000e-01 7.50000000e-01] [8.96860541e-01 7.50000000e-01 2.50000000e-01] [1.03139459e-01 2.50000000e-01 7.50000000e-01] [1.03139459e-01 7.50000000e-01 2.50000000e-01] [8.96860541e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[14.601106756121006, 6.421997854722153e-36, 0.0], [-2.9208211199171085e-36, 4.578408184385821, 0.0], [0.0, 0.0, 4.578408184378323]]) forces = [[ 2.24965670e-32 -4.10660137e-10 0.00000000e+00] [-1.82784607e-32 4.10660137e-10 0.00000000e+00] [ 2.24965670e-32 -4.10660137e-10 0.00000000e+00] [-1.12482835e-32 4.10660137e-10 0.00000000e+00] [ 1.75592094e-09 1.43908296e-09 2.25732952e-31] [-1.75592094e-09 -1.43908296e-09 -2.25732952e-31] [-1.75592094e-09 1.43908296e-09 0.00000000e+00] [ 1.75592094e-09 -1.43908296e-09 0.00000000e+00] [ 1.75592094e-09 1.43908296e-09 1.12866476e-31] [-1.75592094e-09 -1.43908296e-09 -1.12866476e-31] [-1.75592094e-09 1.43908296e-09 0.00000000e+00] [ 1.75592094e-09 -1.43908296e-09 0.00000000e+00] [ 2.27743400e-09 -1.18548097e-09 0.00000000e+00] [-2.27743400e-09 1.18548097e-09 0.00000000e+00] [-2.27743400e-09 -1.18548097e-09 2.25732952e-31] [ 2.27743400e-09 1.18548097e-09 -2.25732952e-31] [ 2.27743400e-09 -1.18548097e-09 1.12866476e-31] [-2.27743400e-09 1.18548097e-09 -1.12866476e-31] [-2.27743400e-09 -1.18548097e-09 2.25732952e-31] [ 2.27743400e-09 1.18548097e-09 -2.25732952e-31]] stress = [-1.54841373e-10 4.06113318e-11 3.84734524e-11 0.00000000e+00 0.00000000e+00 -1.84382702e-34] energy per atom = -4.930302464758092 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B2_oC20_63_cg_g, while relaxed is A3B2_tI10_139_ae_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.