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_002 ==== 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 18:28:13 -97.518962 1.0329 BFGS: 1 18:28:13 -97.674590 0.8886 BFGS: 2 18:28:13 -98.041139 0.7456 BFGS: 3 18:28:13 -98.187970 0.7057 BFGS: 4 18:28:13 -98.224836 0.6470 BFGS: 5 18:28:13 -98.269997 0.5447 BFGS: 6 18:28:13 -98.314894 0.4411 BFGS: 7 18:28:13 -98.366244 0.3523 BFGS: 8 18:28:13 -98.419157 0.3196 BFGS: 9 18:28:13 -98.461571 0.2428 BFGS: 10 18:28:13 -98.484027 0.2134 BFGS: 11 18:28:13 -98.493089 0.2236 BFGS: 12 18:28:13 -98.514104 0.2355 BFGS: 13 18:28:13 -98.520211 0.2306 BFGS: 14 18:28:13 -98.527391 0.2180 BFGS: 15 18:28:13 -98.536948 0.1962 BFGS: 16 18:28:13 -98.554052 0.1845 BFGS: 17 18:28:13 -98.569479 0.1181 BFGS: 18 18:28:13 -98.576506 0.0865 BFGS: 19 18:28:13 -98.578496 0.0940 BFGS: 20 18:28:13 -98.580162 0.1012 BFGS: 21 18:28:13 -98.583042 0.1068 BFGS: 22 18:28:13 -98.585895 0.1025 BFGS: 23 18:28:13 -98.587832 0.0901 BFGS: 24 18:28:13 -98.589023 0.0781 BFGS: 25 18:28:13 -98.590361 0.0675 BFGS: 26 18:28:13 -98.591982 0.0631 BFGS: 27 18:28:13 -98.593464 0.0558 BFGS: 28 18:28:13 -98.594648 0.0614 BFGS: 29 18:28:13 -98.596045 0.0615 BFGS: 30 18:28:13 -98.598451 0.0623 BFGS: 31 18:28:13 -98.601815 0.0632 BFGS: 32 18:28:13 -98.604503 0.0428 BFGS: 33 18:28:13 -98.605819 0.0183 BFGS: 34 18:28:13 -98.605939 0.0118 BFGS: 35 18:28:13 -98.605952 0.0106 BFGS: 36 18:28:13 -98.605956 0.0106 BFGS: 37 18:28:13 -98.605972 0.0098 BFGS: 38 18:28:13 -98.605997 0.0077 BFGS: 39 18:28:13 -98.606029 0.0038 BFGS: 40 18:28:13 -98.606046 0.0019 BFGS: 41 18:28:13 -98.606049 0.0004 BFGS: 42 18:28:13 -98.606049 0.0001 BFGS: 43 18:28:13 -98.606049 0.0000 BFGS: 44 18:28:13 -98.606049 0.0000 BFGS: 45 18:28:13 -98.606049 0.0000 BFGS: 46 18:28:13 -98.606049 0.0000 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.