element(s): ['Ni', '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: ['5.084', '1.6342054', '0.82746992'] model name: MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ni', 'Ti', 'Ti'] representative atom coordinates = [[0.5 0. 0. ] [0.82746992 0.65493984 0.25 ] [0. 0. 0. ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[5.084, 0, 0], [-2.542, 4.4028731528401, 0], [0, 0, 8.3083]] ========================================= Step Time Energy fmax BFGS: 0 15:45:38 -76.788872 0.5702 BFGS: 1 15:45:38 -76.803888 0.5532 BFGS: 2 15:45:38 -76.874292 0.4512 BFGS: 3 15:45:38 -76.917099 0.3521 BFGS: 4 15:45:38 -76.942435 0.2642 BFGS: 5 15:45:38 -76.958847 0.2828 BFGS: 6 15:45:38 -76.970302 0.2224 BFGS: 7 15:45:38 -76.979339 0.0986 BFGS: 8 15:45:38 -76.982027 0.0779 BFGS: 9 15:45:38 -76.982362 0.0629 BFGS: 10 15:45:38 -76.982458 0.0569 BFGS: 11 15:45:38 -76.982739 0.0431 BFGS: 12 15:45:38 -76.983236 0.0371 BFGS: 13 15:45:38 -76.984073 0.0366 BFGS: 14 15:45:38 -76.984800 0.0225 BFGS: 15 15:45:38 -76.985080 0.0085 BFGS: 16 15:45:38 -76.985112 0.0017 BFGS: 17 15:45:38 -76.985113 0.0001 BFGS: 18 15:45:38 -76.985113 0.0000 BFGS: 19 15:45:38 -76.985113 0.0000 BFGS: 20 15:45:38 -76.985113 0.0000 Minimization converged after 20 steps. Maximum force component: 2.1196824514989396e-09 eV/Angstrom Maximum stress component: 3.089592280591514e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[5.00000000e-01 1.71883248e-34 2.49577855e-54] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 2.18380623e-54] [5.00000000e-01 1.72142933e-34 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [8.24990635e-01 6.49981270e-01 2.50000000e-01] [3.50018730e-01 1.75009365e-01 2.50000000e-01] [8.24990635e-01 1.75009365e-01 2.50000000e-01] [1.75009365e-01 3.50018730e-01 7.50000000e-01] [6.49981270e-01 8.24990635e-01 7.50000000e-01] [1.75009365e-01 8.24990635e-01 7.50000000e-01] [8.73503560e-17 5.72486217e-50 2.77087081e-70] [8.73503560e-17 3.58922023e-50 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[5.175309109963451, -3.2722673209660947e-18, -7.003715195240419e-38], [-2.5876545549817256, 4.481949161665378, 2.7244326487010577e-38], [-5.679948682433184e-37, -2.3277937219428653e-36, 8.366517262609705]]) 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] [ 5.00730411e-26 2.11968245e-09 2.25586566e-32] [-1.83569885e-09 -1.05984123e-09 -2.14844348e-33] [ 1.83569885e-09 -1.05984123e-09 -2.36328783e-32] [ 9.59600552e-26 -2.11968245e-09 3.67673519e-48] [ 1.83569885e-09 1.05984123e-09 -2.66807715e-47] [-1.83569885e-09 1.05984123e-09 2.30040363e-47] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.44530671e-31 1.28903340e-31 1.80469253e-31] [ 2.44530671e-31 -1.28903340e-31 -3.08562738e-69]] stress = [ 4.51465847e-11 4.51465847e-11 3.08959228e-10 2.19137934e-34 2.69324911e-47 -9.21492007e-27] energy per atom = -4.811569579136975 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0