element(s): ['N', 'Ti'] AFLOW prototype label: AB_cF8_225_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3117'] model name: MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.3117, 0, 0], [0, 4.3117, 0], [0, 0, 4.3117]] ========================================= Step Time Energy fmax BFGS: 0 11:12:18 -52.786753 0.708186 BFGS: 1 11:12:18 -52.807336 0.647984 BFGS: 2 11:12:18 -52.881528 0.337647 BFGS: 3 11:12:18 -52.907521 0.005131 BFGS: 4 11:12:18 -52.907527 0.000180 BFGS: 5 11:12:18 -52.907527 0.000000 BFGS: 6 11:12:18 -52.907527 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.6986387612398546e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.66190286e-36 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [0.00000000e+00 5.66190286e-36 5.00000000e-01]] cellpar = Cell([[4.251949369885877, 2.41692146522477e-34, -8.247358570366892e-35], [-3.0249996759089735e-33, 4.251949369885877, 3.85075563111813e-19], [-6.832846550094189e-35, 3.8507556311181283e-19, 4.251949369885877]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 1.69863876e-13 1.69863876e-13 1.69863876e-13 -2.97639135e-30 -4.26112533e-35 9.07093610e-52] energy per atom = -6.613440830960418 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0