element(s): ['Pd', 'Ti'] AFLOW prototype label: A3B_hP16_194_gh_ac Parameter names: ['a', 'c/a', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.5558', '1.6459196', '0.83327078'] model name: MEAM_LAMMPS_JeongParkDo_2018_PdTi__MO_086900950763_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pd', 'Pd', 'Ti', 'Ti'] representative atom coordinates = [[0.5 0. 0. ] [0.83327078 0.66654156 0.25 ] [0. 0. 0. ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[5.5558, 0, 0], [-2.7779, 4.8114639383456, 0], [0, 0, 9.1444]] ========================================= Step Time Energy fmax BFGS: 0 19:29:07 -74.714855 0.423608 BFGS: 1 19:29:07 -74.722469 0.408333 BFGS: 2 19:29:07 -74.768176 0.277446 BFGS: 3 19:29:07 -74.785472 0.142855 BFGS: 4 19:29:07 -74.787882 0.140569 BFGS: 5 19:29:07 -74.794954 0.064728 BFGS: 6 19:29:07 -74.796060 0.029336 BFGS: 7 19:29:07 -74.796225 0.025825 BFGS: 8 19:29:07 -74.796252 0.028026 BFGS: 9 19:29:07 -74.796345 0.031927 BFGS: 10 19:29:07 -74.796505 0.032770 BFGS: 11 19:29:07 -74.796754 0.025957 BFGS: 12 19:29:07 -74.796941 0.011909 BFGS: 13 19:29:07 -74.796999 0.003570 BFGS: 14 19:29:07 -74.797005 0.000481 BFGS: 15 19:29:07 -74.797005 0.000048 BFGS: 16 19:29:07 -74.797005 0.000002 BFGS: 17 19:29:07 -74.797005 0.000000 BFGS: 18 19:29:07 -74.797005 0.000000 Minimization converged after 18 steps. Maximum force component: 8.683501107091392e-10 eV/Angstrom Maximum stress component: 3.4584544127114284e-11 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'] basis = [[5.00000000e-01 2.41678629e-34 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.41475562e-34 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [8.31831474e-01 6.63662948e-01 2.50000000e-01] [3.36337052e-01 1.68168526e-01 2.50000000e-01] [8.31831474e-01 1.68168526e-01 2.50000000e-01] [1.68168526e-01 3.36337052e-01 7.50000000e-01] [6.63662948e-01 8.31831474e-01 7.50000000e-01] [1.68168526e-01 8.31831474e-01 7.50000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00653547e-53 6.98742651e-53 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[5.521064952338508, 6.217073473644562e-18, 9.13820725610331e-38], [-2.760532476169254, 4.781382504669067, 1.8472468618799644e-37], [-4.147748625645315e-37, 1.94187787463451e-36, 9.041427951660964]]) 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] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.68006096e-27 8.68350111e-10 -4.64350849e-33] [-7.52013255e-10 -4.34175055e-10 -1.20731221e-31] [ 7.52013255e-10 -4.34175055e-10 1.39305255e-32] [ 4.29986684e-26 -8.68350111e-10 -1.48592272e-31] [ 7.52013255e-10 4.34175055e-10 1.48592272e-31] [-7.52013255e-10 4.34175055e-10 8.47600760e-48] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.53682531e-32 5.10875647e-50 4.64350849e-33] [-4.53682531e-32 -5.10875647e-50 -7.50914005e-70]] stress = [-1.22847030e-11 -1.22847030e-11 3.45845441e-11 -1.90080991e-34 2.19266896e-47 7.61124784e-28] energy per atom = -4.674812832272464 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0