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_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_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 15:11:01 -78.410461 0.238920 BFGS: 4 15:11:01 -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: 3.1112421640963123e-09 eV/Angstrom Maximum stress component: 4.770287306722273e-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 0.00000000e+00 0.00000000e+00] [2.15253711e-16 5.00000000e-01 5.00153048e-54] [5.00000000e-01 5.00000000e-01 2.50076524e-54] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [2.15253711e-16 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 9.57393550e-51 0.00000000e+00] [8.73503560e-17 2.17657440e-50 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[5.157741618031371, -3.3369479987341883e-18, -2.650534913859258e-39], [-2.5788708090156853, 4.466735267371424, -2.2080236246262794e-37], [1.728422275494371e-37, 3.556143456720417e-36, 8.34983386840943]]) 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] [ 4.86996427e-25 -3.11124216e-09 1.28649561e-31] [ 2.69441475e-09 1.55562108e-09 -2.14415934e-32] [-2.69441475e-09 1.55562108e-09 7.29014177e-32] [-4.86996427e-25 3.11124216e-09 -1.54719903e-46] [-2.69441475e-09 -1.55562108e-09 7.87445964e-47] [ 2.69441475e-09 -1.55562108e-09 7.59753067e-47] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.19566741e-69 -6.57492784e-68 -1.54379473e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [2.26762312e-10 2.26762312e-10 4.77028731e-10 5.26982305e-46 2.03340669e-46 2.02531924e-26] energy per atom = -4.902986574139662 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0