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_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_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 03:07:59 -78.328670 0.4259 BFGS: 1 03:07:59 -78.337523 0.4150 BFGS: 2 03:07:59 -78.387732 0.3268 BFGS: 3 03:07:59 -78.410461 0.2389 BFGS: 4 03:07:59 -78.420826 0.2590 BFGS: 5 03:07:59 -78.434602 0.2107 BFGS: 6 03:07:59 -78.442858 0.1027 BFGS: 7 03:07:59 -78.445355 0.0668 BFGS: 8 03:07:59 -78.445581 0.0550 BFGS: 9 03:07:59 -78.445657 0.0494 BFGS: 10 03:07:59 -78.445841 0.0390 BFGS: 11 03:07:59 -78.446220 0.0311 BFGS: 12 03:07:59 -78.446857 0.0315 BFGS: 13 03:07:59 -78.447478 0.0206 BFGS: 14 03:07:59 -78.447746 0.0087 BFGS: 15 03:07:59 -78.447784 0.0019 BFGS: 16 03:07:59 -78.447785 0.0001 BFGS: 17 03:07:59 -78.447785 0.0000 BFGS: 18 03:07:59 -78.447785 0.0000 BFGS: 19 03:07:59 -78.447785 0.0000 Minimization converged after 19 steps. Maximum force component: 3.1112370575798476e-09 eV/Angstrom Maximum stress component: 4.77028812298137e-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] [0.00000000e+00 5.00000000e-01 2.18816958e-54] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.71317143e-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 1.53182968e-49 0.00000000e+00] [8.73503560e-17 1.33287133e-49 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[5.157741618031371, -1.2029746939902136e-17, 1.139540678935603e-37], [-2.5788708090156853, 4.466735267371424, -2.698115724104736e-38], [2.146444622964166e-36, 1.0287307797465815e-35, 8.349833868409466]]) 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] [-2.27601997e-25 -3.11123706e-09 -1.07207967e-32] [ 2.69441033e-09 1.55561853e-09 3.32344698e-32] [-2.69441033e-09 1.55561853e-09 2.78740715e-32] [ 2.27601997e-25 3.11123706e-09 2.08931753e-47] [-2.69441033e-09 -1.55561853e-09 -6.99763277e-47] [ 2.69441033e-09 -1.55561853e-09 4.90831523e-47] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.10237386e-69 5.28336910e-69 4.28831869e-33] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 2.26762761e-10 2.26762761e-10 4.77028812e-10 -1.18123108e-46 -1.90805893e-34 5.48588816e-26] energy per atom = -4.902986574139672 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0