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: Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_000 ==== 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 15:10:30 -78.328670 0.425937 BFGS: 1 15:10:30 -78.337523 0.415030 BFGS: 2 15:10:30 -78.387732 0.326769 BFGS: 3 15:10:30 -78.410461 0.238920 BFGS: 4 15:10:30 -78.420826 0.259022 BFGS: 5 15:10:30 -78.434602 0.210663 BFGS: 6 15:10:30 -78.442858 0.102651 BFGS: 7 15:10:30 -78.445355 0.066806 BFGS: 8 15:10:30 -78.445581 0.055044 BFGS: 9 15:10:30 -78.445657 0.049386 BFGS: 10 15:10:30 -78.445841 0.038966 BFGS: 11 15:10:30 -78.446220 0.031084 BFGS: 12 15:10:30 -78.446857 0.031513 BFGS: 13 15:10:30 -78.447478 0.020633 BFGS: 14 15:10:30 -78.447746 0.008670 BFGS: 15 15:10:30 -78.447784 0.001947 BFGS: 16 15:10:31 -78.447785 0.000139 BFGS: 17 15:10:31 -78.447785 0.000009 BFGS: 18 15:10:31 -78.447785 0.000000 BFGS: 19 15:10:31 -78.447785 0.000000 Minimization converged after 19 steps. Maximum force component: 3.111236120654494e-09 eV/Angstrom Maximum stress component: 4.770290916346977e-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 1.72468689e-34 0.00000000e+00] [8.61014845e-17 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.73031784e-34 5.00000000e-01] [8.61014845e-17 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 1.53182968e-49 2.77640715e-70] [8.73503560e-17 1.70460930e-49 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[5.157741618031957, -9.358169332049608e-18, -1.1442086712444396e-37], [-2.5788708090159784, 4.466735267371932, -2.2448540892085922e-37], [-1.655986694028314e-36, -5.030391219367245e-36, 8.349833868409219]]) 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] [-2.99329038e-25 -3.11123612e-09 3.43065495e-32] [ 2.69440952e-09 1.55561806e-09 3.43065495e-31] [-2.69440952e-09 1.55561806e-09 -1.02919648e-31] [ 2.99329038e-25 3.11123612e-09 -1.96210930e-46] [-2.69440952e-09 -1.55561806e-09 1.57879043e-46] [ 2.69440952e-09 -1.55561806e-09 3.83318864e-47] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.47654317e-32 -1.53797790e-49 -4.28831869e-32] [-4.23827159e-32 -7.34090172e-32 5.56978983e-69]] stress = [ 2.26763113e-10 2.26763113e-10 4.77029092e-10 5.50809169e-35 -9.54029466e-35 -1.09656602e-25] energy per atom = -4.902986574140324 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0