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_MaiselKoZhang_2017_VNiTi__MO_744610363128_001 ==== 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 15:11:00 -78.328670 0.425937 BFGS: 1 15:11:00 -78.337523 0.415030 BFGS: 2 15:11:00 -78.387732 0.326769 BFGS: 3 15:11:00 -78.410461 0.238920 BFGS: 4 15:11:00 -78.420826 0.259022 BFGS: 5 15:11:01 -78.434602 0.210663 BFGS: 6 15:11:01 -78.442858 0.102651 BFGS: 7 15:11:01 -78.445355 0.066806 BFGS: 8 15:11:01 -78.445581 0.055044 BFGS: 9 15:11:01 -78.445657 0.049386 BFGS: 10 15:11:01 -78.445841 0.038966 BFGS: 11 15:11:01 -78.446220 0.031084 BFGS: 12 15:11:01 -78.446857 0.031513 BFGS: 13 15:11:01 -78.447478 0.020633 BFGS: 14 15:11:01 -78.447746 0.008670 BFGS: 15 15:11:01 -78.447784 0.001947 BFGS: 16 15:11:01 -78.447785 0.000139 BFGS: 17 15:11:01 -78.447785 0.000009 BFGS: 18 15:11:01 -78.447785 0.000000 BFGS: 19 15:11:01 -78.447785 0.000000 Minimization converged after 19 steps. Maximum force component: 3.1112355877486473e-09 eV/Angstrom Maximum stress component: 4.770295598446777e-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 5.17406068e-34 2.34446741e-55] [0.00000000e+00 5.00000000e-01 6.25191310e-55] [5.00000000e-01 5.00000000e-01 6.25191310e-55] [5.00000000e-01 5.17227284e-34 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [8.25311872e-01 6.50623744e-01 2.50000000e-01] [3.49376256e-01 1.74688128e-01 2.50000000e-01] [8.25311872e-01 1.74688128e-01 2.50000000e-01] [1.74688128e-01 3.49376256e-01 7.50000000e-01] [6.50623744e-01 8.25311872e-01 7.50000000e-01] [1.74688128e-01 8.25311872e-01 7.50000000e-01] [8.73503560e-17 0.00000000e+00 2.81978851e-71] [8.73503560e-17 1.21057927e-49 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[5.15774161803194, -1.3207214294740036e-17, 1.1511690796079797e-39], [-2.57887080901597, 4.466735267371913, 2.5647042070005946e-38], [1.201594739168978e-36, 1.597162518341e-36, 8.349833868409233]]) 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] [ 7.87159476e-26 -3.11123559e-09 1.02919648e-31] [ 2.69440906e-09 1.55561779e-09 -6.43247803e-32] [-2.69440906e-09 1.55561779e-09 8.79105331e-32] [-2.85511101e-25 3.11123559e-09 1.82649663e-47] [-2.69440906e-09 -1.55561779e-09 -9.73385495e-48] [ 2.69440906e-09 -1.55561779e-09 -8.53111134e-48] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.93358022e-31 -2.93636069e-31 1.71532747e-32] [-5.40379627e-31 3.48692832e-31 1.92644391e-69]] stress = [ 2.26763323e-10 2.26763323e-10 4.77029560e-10 -5.50809169e-35 9.54029466e-35 9.31360913e-26] energy per atom = -4.902986574140316 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0